==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=14-JUN-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 13-JUN-12 4FKB . COMPND 2 MOLECULE: THERMOSTABLE ORGANIC SOLVENT TOLERANT LIPASE; . SOURCE 2 ORGANISM_SCIENTIFIC: BACILLUS SP. 42; . AUTHOR R.N.ZALIHA,R.A.RAHMAN,M.S.KHUSAINI . 774 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 29042.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 492 63.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 68 8.8 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 34 4.4 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 4 0.5 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 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 2 0.3 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 . 40 5.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 91 11.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 192 24.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 20 2.6 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 4 2 2 4 0 2 4 0 0 4 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 4 2 4 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 PARALLEL BRIDGES PER LADDER . 8 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 0 ANTIPARALLEL BRIDGES PER LADDER . 4 0 0 0 0 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 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 2 A S 0 0 107 0, 0.0 2,-0.2 0, 0.0 382,-0.0 0.000 360.0 360.0 360.0 162.4 7.7 -49.8 41.3 2 3 A L - 0 0 155 382,-0.1 2,-0.4 1,-0.1 0, 0.0 -0.591 360.0-114.4 -85.4 144.0 9.9 -50.0 44.4 3 4 A R + 0 0 116 -2,-0.2 381,-0.3 1,-0.1 380,-0.1 -0.680 35.5 173.2 -73.8 135.0 11.0 -46.9 46.2 4 5 A A + 0 0 42 379,-3.1 2,-0.3 -2,-0.4 380,-0.2 0.357 61.7 30.7-127.0 1.3 14.9 -46.5 45.9 5 6 A N - 0 0 10 378,-1.2 -1,-0.2 381,-0.1 380,-0.1 -0.982 57.5-144.2-154.2 164.6 15.5 -43.1 47.5 6 7 A D + 0 0 134 -2,-0.3 40,-0.1 -3,-0.1 377,-0.1 0.094 50.5 140.0-114.6 21.5 13.9 -40.8 50.2 7 8 A A - 0 0 13 375,-0.1 99,-0.2 99,-0.1 -2,-0.1 -0.376 48.1-129.9 -75.5 129.9 14.5 -37.4 48.4 8 9 A P - 0 0 9 0, 0.0 99,-2.6 0, 0.0 2,-0.4 -0.423 21.5-113.0 -72.9 164.7 11.7 -34.9 48.7 9 10 A I E -ab 47 107A 5 37,-2.5 39,-2.5 97,-0.2 2,-0.4 -0.770 23.9-160.1 -95.1 141.6 10.3 -33.1 45.7 10 11 A V E -ab 48 108A 0 97,-2.7 99,-2.7 -2,-0.4 2,-0.3 -0.994 10.7-145.1-126.4 121.1 10.9 -29.3 45.3 11 12 A L E -ab 49 109A 0 37,-2.6 39,-2.8 -2,-0.4 2,-0.4 -0.717 15.2-171.9 -88.7 137.5 8.5 -27.4 42.8 12 13 A L E - b 0 110A 1 97,-2.4 99,-2.3 -2,-0.3 102,-0.1 -0.949 8.6-149.2-140.7 117.2 9.9 -24.5 40.8 13 14 A H - 0 0 2 37,-0.5 4,-0.2 -2,-0.4 99,-0.0 -0.039 11.6-127.3 -75.2 175.5 7.8 -22.1 38.7 14 15 A G - 0 0 0 2,-0.7 -1,-0.1 99,-0.2 98,-0.1 0.310 64.5 -35.7 -99.5-136.4 8.7 -20.2 35.5 15 16 A F S S+ 0 0 6 40,-0.1 2,-0.3 224,-0.1 97,-0.1 0.499 135.0 41.8 -85.7 4.2 8.5 -16.6 34.5 16 17 A T S S+ 0 0 11 37,-0.0 -2,-0.7 2,-0.0 2,-0.2 -0.950 80.2 116.8-127.5 163.8 5.3 -16.3 36.4 17 18 A G - 0 0 0 -2,-0.3 2,-0.3 -4,-0.2 34,-0.1 -0.676 29.3-170.6 149.0 152.6 5.0 -17.9 39.8 18 19 A W - 0 0 6 -2,-0.2 10,-0.4 32,-0.1 185,-0.1 -0.973 32.2 -80.3-164.6 159.7 4.5 -17.1 43.5 19 20 A G > - 0 0 14 -2,-0.3 3,-1.5 185,-0.1 6,-0.2 -0.164 47.0 -98.4 -74.6 168.0 4.5 -18.6 46.9 20 21 A R T 3 S+ 0 0 59 1,-0.3 -1,-0.1 29,-0.2 30,-0.0 0.774 122.2 46.5 -59.6 -27.9 1.8 -20.6 48.5 21 22 A E T 3 S+ 0 0 178 3,-0.1 3,-0.4 4,-0.0 -1,-0.3 0.565 98.8 88.6 -92.3 -6.2 0.4 -17.7 50.5 22 23 A E S X S+ 0 0 35 -3,-1.5 3,-1.9 1,-0.2 181,-0.2 -0.289 74.7 36.4 -81.8 172.2 0.4 -15.3 47.6 23 24 A M G > S- 0 0 1 179,-3.1 3,-2.2 1,-0.3 -1,-0.2 0.803 131.7 -66.3 56.0 36.8 -2.4 -14.7 45.0 24 25 A F G 3 S- 0 0 134 -3,-0.4 -1,-0.3 1,-0.3 -2,-0.2 0.731 96.5 -56.9 55.1 31.5 -5.1 -15.2 47.6 25 26 A G G < S+ 0 0 34 -3,-1.9 2,-0.5 1,-0.3 -1,-0.3 0.416 95.9 143.4 83.5 -4.2 -4.0 -18.9 47.9 26 27 A F < - 0 0 34 -3,-2.2 2,-0.3 164,-0.1 -1,-0.3 -0.629 50.1-132.4 -68.6 120.7 -4.6 -19.7 44.2 27 28 A K > - 0 0 35 -2,-0.5 4,-2.1 4,-0.4 3,-0.2 -0.598 18.8-152.6 -83.9 136.1 -1.7 -22.0 43.6 28 29 A Y T 4 S+ 0 0 8 -10,-0.4 2,-1.7 -2,-0.3 335,-0.2 0.938 98.8 60.4 -60.4 -45.3 0.7 -21.8 40.6 29 30 A W T 4 S+ 0 0 8 1,-0.2 7,-2.1 333,-0.1 8,-0.6 -0.598 129.1 1.4 -86.8 82.4 1.1 -25.5 41.0 30 31 A G T >> S- 0 0 0 331,-2.3 3,-2.7 -2,-1.7 4,-0.6 -0.033 81.1-178.8 134.9 -32.9 -2.5 -26.7 40.5 31 32 A G G >< S- 0 0 11 -4,-2.1 3,-0.6 1,-0.3 -4,-0.4 -0.039 75.1 -4.0 51.8-129.6 -4.4 -23.5 39.8 32 33 A V G 34 S+ 0 0 78 330,-2.1 -1,-0.3 1,-0.2 331,-0.1 0.601 132.9 63.1 -71.4 -12.5 -8.1 -24.1 39.2 33 34 A R G <4 S- 0 0 72 -3,-2.7 2,-0.3 329,-0.5 -2,-0.2 0.701 113.3 -98.7 -88.1 -19.7 -7.6 -27.9 39.5 34 35 A G << - 0 0 32 -3,-0.6 2,-0.5 -4,-0.6 -1,-0.3 -0.987 55.6 -39.3 140.3-147.5 -6.3 -27.9 43.2 35 36 A D > - 0 0 32 -2,-0.3 4,-2.2 -5,-0.2 -5,-0.2 -0.917 40.0-169.7-129.8 96.5 -3.0 -28.0 45.0 36 37 A I H > S+ 0 0 0 -7,-2.1 4,-2.5 -2,-0.5 5,-0.2 0.893 88.4 55.5 -59.8 -43.3 -0.4 -30.3 43.4 37 38 A E H > S+ 0 0 20 -8,-0.6 4,-2.8 1,-0.2 -1,-0.2 0.926 109.0 48.7 -56.5 -43.6 2.0 -30.1 46.4 38 39 A Q H > S+ 0 0 75 2,-0.2 4,-3.0 1,-0.2 -2,-0.2 0.891 108.3 53.4 -65.1 -39.9 -0.9 -31.2 48.7 39 40 A W H X S+ 0 0 29 -4,-2.2 4,-1.2 2,-0.2 -1,-0.2 0.932 112.2 45.5 -56.6 -46.0 -1.7 -34.2 46.4 40 41 A L H ><>S+ 0 0 0 -4,-2.5 5,-2.8 1,-0.2 3,-0.9 0.974 114.8 46.3 -66.9 -49.5 1.9 -35.3 46.5 41 42 A N H ><5S+ 0 0 52 -4,-2.8 3,-1.9 1,-0.2 -1,-0.2 0.897 111.2 53.2 -56.0 -45.4 2.2 -34.9 50.4 42 43 A D H 3<5S+ 0 0 107 -4,-3.0 -1,-0.2 1,-0.3 -2,-0.2 0.733 109.7 48.2 -64.4 -24.1 -1.2 -36.7 50.9 43 44 A N T <<5S- 0 0 75 -4,-1.2 -1,-0.3 -3,-0.9 -2,-0.2 0.114 128.3 -95.5-101.1 11.2 0.0 -39.7 48.9 44 45 A G T < 5S+ 0 0 52 -3,-1.9 2,-0.7 1,-0.2 -3,-0.2 0.663 87.1 123.5 88.2 12.8 3.4 -39.9 50.7 45 46 A Y < - 0 0 46 -5,-2.8 -1,-0.2 -6,-0.2 -2,-0.2 -0.900 59.3-138.0-103.6 97.7 5.6 -37.9 48.5 46 47 A R + 0 0 110 -2,-0.7 -37,-2.5 -5,-0.1 2,-0.3 -0.401 33.7 176.8 -64.9 129.0 7.1 -35.1 50.7 47 48 A T E -a 9 0A 3 -39,-0.2 2,-0.3 -10,-0.2 -37,-0.2 -0.993 17.6-174.4-140.7 140.1 7.0 -32.0 48.5 48 49 A Y E -a 10 0A 58 -39,-2.5 -37,-2.6 -2,-0.3 2,-0.4 -0.872 17.9-132.0-126.6 170.6 7.9 -28.3 49.0 49 50 A T E -a 11 0A 29 -2,-0.3 2,-0.3 -39,-0.2 -37,-0.2 -0.962 9.9-154.3-127.8 134.5 7.5 -25.2 46.8 50 51 A L - 0 0 1 -39,-2.8 -37,-0.5 -2,-0.4 2,-0.4 -0.690 3.3-162.8 -99.0 155.1 10.1 -22.5 46.0 51 52 A A + 0 0 12 -2,-0.3 2,-0.2 -39,-0.1 -32,-0.1 -0.908 20.9 162.1-139.8 110.2 9.1 -19.0 45.0 52 53 A V - 0 0 0 -2,-0.4 9,-0.1 1,-0.1 10,-0.0 -0.671 53.9 -59.3-122.8 175.1 11.8 -16.9 43.3 53 54 A G - 0 0 0 -2,-0.2 3,-0.5 153,-0.2 153,-0.1 -0.362 44.2-153.9 -61.6 121.8 11.8 -13.8 41.2 54 55 A P S S+ 0 0 0 0, 0.0 -1,-0.2 0, 0.0 152,-0.1 0.869 93.1 34.0 -64.4 -35.0 9.6 -14.5 38.1 55 56 A L S S+ 0 0 1 150,-0.4 184,-2.6 184,-0.1 185,-0.5 0.437 97.1 105.8 -99.0 -2.7 11.3 -12.0 35.9 56 57 A S B S-H 238 0B 0 -3,-0.5 182,-0.2 182,-0.3 -4,-0.0 -0.307 81.0 -88.0 -77.2 162.6 14.8 -12.3 37.3 57 58 A S > - 0 0 3 180,-0.7 4,-2.7 181,-0.2 5,-0.2 -0.172 36.4-111.6 -64.3 159.0 17.7 -14.1 35.4 58 59 A N H > S+ 0 0 0 180,-0.3 4,-2.6 2,-0.2 5,-0.2 0.893 120.2 57.1 -60.4 -32.7 18.1 -17.8 36.0 59 60 A W H > S+ 0 0 28 2,-0.2 4,-2.3 1,-0.2 5,-0.2 0.957 108.4 45.1 -61.7 -49.2 21.4 -16.9 37.8 60 61 A D H > S+ 0 0 0 1,-0.2 4,-2.5 2,-0.2 -1,-0.2 0.935 115.1 48.6 -59.4 -45.4 19.5 -14.6 40.3 61 62 A R H X S+ 0 0 0 -4,-2.7 4,-2.9 1,-0.2 -1,-0.2 0.866 108.3 53.1 -64.3 -36.6 16.8 -17.3 40.7 62 63 A A H X S+ 0 0 0 -4,-2.6 4,-2.5 2,-0.2 -1,-0.2 0.897 110.0 48.3 -64.7 -41.9 19.3 -20.1 41.3 63 64 A C H X S+ 0 0 2 -4,-2.3 4,-2.0 2,-0.2 12,-0.2 0.922 113.3 47.8 -65.0 -36.4 21.0 -18.0 44.1 64 65 A E H X S+ 0 0 4 -4,-2.5 4,-2.4 -5,-0.2 -2,-0.2 0.904 111.5 50.5 -67.1 -47.6 17.5 -17.3 45.6 65 66 A A H X S+ 0 0 0 -4,-2.9 4,-2.1 2,-0.2 -2,-0.2 0.911 107.9 53.9 -57.3 -42.8 16.6 -21.1 45.3 66 67 A Y H X S+ 0 0 25 -4,-2.5 4,-2.9 1,-0.2 5,-0.4 0.951 111.5 42.9 -61.0 -47.6 19.8 -22.1 47.0 67 68 A A H X S+ 0 0 4 -4,-2.0 4,-2.3 1,-0.2 -1,-0.2 0.882 111.6 55.1 -67.1 -37.1 19.2 -19.8 50.1 68 69 A Q H < S+ 0 0 14 -4,-2.4 28,-2.1 -5,-0.2 -1,-0.2 0.862 115.5 40.5 -62.6 -34.1 15.5 -20.9 50.2 69 70 A L H < S+ 0 0 1 -4,-2.1 28,-2.8 26,-0.2 31,-0.2 0.953 129.3 24.6 -78.1 -53.3 16.6 -24.5 50.4 70 71 A V H < S- 0 0 6 -4,-2.9 -3,-0.2 25,-0.2 -2,-0.2 0.689 109.1-120.3 -92.9 -10.0 19.7 -24.4 52.8 71 72 A G < + 0 0 17 -4,-2.3 2,-0.2 -5,-0.4 24,-0.2 0.046 61.6 89.4 86.5 154.9 18.7 -21.1 54.6 72 73 A G E S-I 93 0C 30 21,-3.2 21,-2.6 -4,-0.1 2,-0.5 -0.704 79.3 -37.7 118.6-175.4 20.6 -17.9 54.9 73 74 A T E -I 92 0C 69 19,-0.3 19,-0.3 -2,-0.2 18,-0.1 -0.781 62.4-108.7 -95.8 127.8 20.8 -14.6 53.0 74 75 A V E - 0 0 2 17,-3.1 16,-2.3 -2,-0.5 2,-0.5 -0.310 34.9-167.6 -52.9 131.3 20.6 -14.7 49.2 75 76 A D E -I 89 0C 16 -12,-0.2 14,-0.2 14,-0.2 13,-0.1 -0.964 13.7-172.4-128.3 113.2 24.1 -13.9 47.7 76 77 A Y - 0 0 6 12,-3.2 4,-0.2 -2,-0.5 13,-0.1 0.509 55.5 -94.4 -84.5 -5.6 24.2 -13.1 44.0 77 78 A G > - 0 0 1 11,-0.4 4,-2.6 3,-0.1 5,-0.3 0.402 22.7-113.4 98.9 128.3 28.0 -13.1 43.9 78 79 A A H > S+ 0 0 15 64,-0.3 4,-1.9 1,-0.2 5,-0.2 0.873 116.8 47.7 -65.2 -35.8 30.1 -9.9 44.2 79 80 A A H > S+ 0 0 4 2,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.961 115.2 44.0 -70.4 -48.9 31.4 -10.2 40.6 80 81 A H H > S+ 0 0 15 2,-0.2 4,-2.0 1,-0.2 5,-0.2 0.944 114.2 49.3 -57.2 -49.1 27.9 -10.8 39.1 81 82 A A H X>S+ 0 0 4 -4,-2.6 5,-1.8 1,-0.2 4,-1.6 0.915 113.5 46.8 -68.3 -38.8 26.2 -8.0 41.2 82 83 A A H <5S+ 0 0 45 -4,-1.9 -1,-0.2 -5,-0.3 -2,-0.2 0.871 110.5 53.0 -66.8 -38.5 29.0 -5.5 40.3 83 84 A K H <5S+ 0 0 132 -4,-2.3 -1,-0.2 1,-0.2 -2,-0.2 0.886 119.3 32.3 -65.2 -39.8 28.9 -6.4 36.6 84 85 A H H <5S- 0 0 22 -4,-2.0 -1,-0.2 -5,-0.2 -2,-0.2 0.581 108.0-116.4 -99.9 -11.1 25.0 -5.8 36.2 85 86 A G T <5S+ 0 0 0 -4,-1.6 578,-2.9 1,-0.3 579,-0.3 0.863 70.3 116.4 82.5 44.0 24.5 -3.0 38.8 86 87 A H S + 0 0 4 -28,-2.8 3,-2.7 -29,-0.2 4,-0.2 -0.536 65.8 164.4-146.8 63.1 16.0 -28.3 54.0 98 99 A P G > S+ 0 0 53 0, 0.0 3,-1.9 0, 0.0 4,-0.3 0.788 71.0 78.2 -68.6 -13.4 19.0 -26.9 55.8 99 100 A E G >> S+ 0 0 100 1,-0.3 4,-2.2 2,-0.2 3,-1.9 0.740 72.6 78.8 -58.1 -24.1 20.0 -30.6 56.2 100 101 A L G <4 S+ 0 0 13 -3,-2.7 -1,-0.3 1,-0.3 -30,-0.1 0.657 80.1 68.8 -59.7 -18.8 21.1 -30.5 52.5 101 102 A K G <4 S+ 0 0 145 -3,-1.9 -1,-0.3 -4,-0.2 -2,-0.2 0.800 111.1 32.5 -62.7 -28.2 24.3 -28.7 53.9 102 103 A R T <4 S- 0 0 242 -3,-1.9 2,-0.3 1,-0.4 -2,-0.2 0.803 130.7 -58.5-104.9 -38.5 25.3 -32.1 55.5 103 104 A G S < S+ 0 0 39 -4,-2.2 -1,-0.4 50,-0.0 -2,-0.1 -0.992 78.6 95.0 171.6 178.8 23.9 -34.6 53.1 104 105 A G - 0 0 45 -2,-0.3 2,-0.3 -3,-0.1 -97,-0.0 -0.219 50.6-117.8 96.0 162.2 20.7 -35.8 51.4 105 106 A R - 0 0 120 49,-0.1 2,-0.3 -2,-0.0 49,-0.2 -0.826 11.9-149.1-141.3 166.5 19.2 -35.0 48.1 106 107 A I E - c 0 154A 0 47,-1.8 49,-2.2 -2,-0.3 50,-1.2 -0.962 14.2-135.0-135.0 162.5 16.2 -33.5 46.4 107 108 A H E -bc 9 156A 2 -99,-2.6 -97,-2.7 -2,-0.3 2,-0.5 -0.954 23.1-150.6-108.7 130.6 14.2 -34.0 43.2 108 109 A I E -bc 10 157A 1 48,-2.7 50,-3.0 -2,-0.5 2,-0.5 -0.922 9.3-169.0-101.2 128.2 13.4 -30.6 41.4 109 110 A I E -bc 11 158A 1 -99,-2.7 -97,-2.4 -2,-0.5 2,-0.4 -0.983 18.7-179.7-111.9 121.9 10.2 -30.5 39.3 110 111 A A E -bc 12 159A 0 48,-3.0 50,-2.3 -2,-0.5 2,-0.4 -0.945 17.4-151.5-130.9 141.0 10.2 -27.3 37.3 111 112 A H E > - c 0 160A 1 -99,-2.3 3,-2.3 -2,-0.4 50,-0.2 -0.874 59.8 -29.4-109.9 145.5 7.9 -25.8 34.8 112 113 A S T > S+ 0 0 2 48,-2.9 3,-2.4 -2,-0.4 4,-0.4 -0.204 135.1 1.6 56.7-136.1 8.7 -23.4 32.0 113 114 A Q T >> S+ 0 0 0 1,-0.3 4,-1.9 2,-0.2 3,-0.9 0.725 118.0 80.8 -62.6 -16.5 11.7 -21.3 32.7 114 115 A G H <> S+ 0 0 0 -3,-2.3 4,-2.9 1,-0.2 -1,-0.3 0.813 83.4 64.3 -54.4 -26.6 12.1 -23.1 36.0 115 116 A G H <> S+ 0 0 0 -3,-2.4 4,-2.0 2,-0.2 -1,-0.2 0.862 102.2 47.1 -66.5 -35.2 13.8 -25.8 34.0 116 117 A Q H <> S+ 0 0 0 -3,-0.9 4,-2.2 -4,-0.4 -1,-0.2 0.929 113.4 48.9 -65.1 -42.6 16.6 -23.4 33.0 117 118 A T H X S+ 0 0 0 -4,-1.9 4,-2.8 2,-0.2 -2,-0.2 0.938 110.7 50.1 -67.9 -40.0 16.9 -22.3 36.6 118 119 A A H X S+ 0 0 0 -4,-2.9 4,-2.2 1,-0.2 -1,-0.2 0.928 110.9 48.8 -63.8 -42.4 17.0 -25.9 37.9 119 120 A R H X S+ 0 0 2 -4,-2.0 4,-2.1 1,-0.2 -1,-0.2 0.900 112.8 48.6 -58.5 -46.1 19.7 -26.9 35.4 120 121 A M H X S+ 0 0 5 -4,-2.2 4,-2.8 2,-0.2 5,-0.3 0.890 106.8 55.7 -64.5 -41.2 21.8 -23.8 36.4 121 122 A L H X S+ 0 0 1 -4,-2.8 4,-3.0 1,-0.2 5,-0.2 0.932 108.7 48.4 -57.7 -42.5 21.4 -24.6 40.2 122 123 A V H X S+ 0 0 0 -4,-2.2 4,-2.8 1,-0.2 5,-0.3 0.935 110.6 50.2 -65.2 -43.4 22.9 -28.0 39.6 123 124 A S H X>S+ 0 0 8 -4,-2.1 4,-2.8 1,-0.2 5,-0.5 0.928 113.4 45.8 -61.1 -41.1 25.8 -26.7 37.6 124 125 A L H X5S+ 0 0 0 -4,-2.8 4,-2.2 3,-0.2 25,-0.3 0.930 112.7 51.1 -67.3 -43.7 26.6 -24.1 40.3 125 126 A L H <5S+ 0 0 1 -4,-3.0 26,-2.6 -5,-0.3 27,-0.3 0.950 119.1 35.1 -58.0 -48.4 26.2 -26.7 43.1 126 127 A E H <5S+ 0 0 40 -4,-2.8 24,-2.5 25,-0.2 -2,-0.2 0.928 137.9 15.6 -75.7 -38.6 28.6 -29.1 41.5 127 128 A N H <5S- 0 0 96 -4,-2.8 -3,-0.2 -5,-0.3 -2,-0.2 0.571 85.2-156.0-114.0 -12.5 31.1 -26.8 39.8 128 129 A G << - 0 0 8 -4,-2.2 2,-0.4 -5,-0.5 -1,-0.2 -0.282 41.7 -63.7 64.6-153.6 30.6 -23.3 41.5 129 130 A S > - 0 0 16 18,-1.7 4,-2.5 1,-0.1 5,-0.2 -0.972 32.6-161.5-133.9 117.1 31.6 -20.3 39.5 130 131 A Q H > S+ 0 0 118 -2,-0.4 4,-2.9 1,-0.2 5,-0.3 0.898 95.8 56.3 -64.1 -39.6 35.3 -19.8 38.6 131 132 A E H > S+ 0 0 111 1,-0.2 4,-2.4 2,-0.2 -1,-0.2 0.924 109.7 44.1 -57.2 -47.0 34.6 -16.1 38.0 132 133 A E H > S+ 0 0 5 2,-0.2 4,-2.4 1,-0.2 -1,-0.2 0.914 113.5 51.0 -65.2 -39.9 33.1 -15.6 41.4 133 134 A R H X S+ 0 0 88 -4,-2.5 4,-1.9 14,-0.2 -2,-0.2 0.945 113.2 44.9 -64.0 -41.3 36.0 -17.6 43.0 134 135 A E H X S+ 0 0 111 -4,-2.9 4,-2.7 1,-0.2 -2,-0.2 0.898 113.3 50.3 -69.3 -39.5 38.7 -15.5 41.2 135 136 A Y H X S+ 0 0 67 -4,-2.4 4,-2.5 -5,-0.3 6,-0.2 0.901 108.7 51.4 -66.6 -39.5 36.9 -12.2 42.0 136 137 A A H X>S+ 0 0 10 -4,-2.4 5,-1.4 2,-0.2 4,-1.0 0.904 113.8 44.5 -66.5 -41.6 36.6 -13.0 45.7 137 138 A K H <5S+ 0 0 188 -4,-1.9 3,-0.4 -5,-0.2 -2,-0.2 0.946 115.7 47.8 -64.0 -44.9 40.4 -13.8 45.9 138 139 A A H <5S+ 0 0 81 -4,-2.7 -2,-0.2 1,-0.2 -1,-0.2 0.842 122.6 32.7 -66.8 -36.1 41.3 -10.7 43.9 139 140 A H H <5S- 0 0 104 -4,-2.5 -1,-0.2 -5,-0.2 -2,-0.2 0.412 103.2-123.2-104.6 1.2 39.1 -8.3 45.9 140 141 A N T <5 + 0 0 154 -4,-1.0 2,-0.3 -3,-0.4 -3,-0.2 0.917 63.0 139.4 54.5 46.1 39.4 -10.0 49.3 141 142 A V < - 0 0 55 -5,-1.4 -1,-0.2 -6,-0.2 -2,-0.1 -0.747 57.6 -91.3-114.9 163.3 35.6 -10.4 49.7 142 143 A S - 0 0 75 -2,-0.3 2,-0.4 1,-0.0 -64,-0.3 -0.208 35.8-145.1 -69.0 165.5 33.6 -13.2 51.0 143 144 A L - 0 0 51 -66,-0.1 5,-0.1 -65,-0.1 -10,-0.0 -0.992 14.2-122.0-135.0 128.0 32.3 -16.0 48.7 144 145 A S > - 0 0 11 -2,-0.4 3,-2.1 1,-0.1 4,-0.4 -0.399 24.9-121.8 -64.7 144.2 29.0 -17.9 49.0 145 146 A P G >> S+ 0 0 57 0, 0.0 3,-1.6 0, 0.0 4,-0.6 0.794 108.6 73.2 -56.9 -24.9 29.4 -21.7 49.3 146 147 A L G 34 S+ 0 0 1 1,-0.3 3,-0.4 2,-0.2 -18,-0.3 0.813 96.1 49.0 -55.0 -32.4 27.3 -22.0 46.1 147 148 A F G <4 S+ 0 0 1 -3,-2.1 -18,-1.7 -19,-0.2 -1,-0.3 0.497 95.2 74.3 -92.6 1.0 30.2 -20.7 44.1 148 149 A E T <4 S- 0 0 100 -3,-1.6 -1,-0.2 -4,-0.4 -2,-0.2 0.828 89.6-139.6 -76.5 -34.3 32.8 -23.1 45.6 149 150 A G S < S+ 0 0 13 -4,-0.6 -22,-0.3 -3,-0.4 -23,-0.2 -0.232 71.0 91.1 86.6 169.4 31.6 -26.3 43.8 150 151 A G + 0 0 72 -24,-2.5 -24,-0.2 -2,-0.1 -23,-0.1 0.659 60.7 101.4 85.1 18.0 31.5 -29.6 45.6 151 152 A H + 0 0 58 -26,-2.6 2,-0.3 -27,-0.2 -25,-0.2 -0.058 37.9 156.9-126.8 24.7 27.8 -29.3 46.8 152 153 A H + 0 0 51 -27,-0.3 -30,-0.1 -26,-0.2 -29,-0.0 -0.453 5.9 147.2 -59.0 115.5 25.9 -31.5 44.4 153 154 A F + 0 0 10 -2,-0.3 -47,-1.8 -50,-0.1 2,-0.8 0.110 35.0 107.3-133.9 19.0 22.6 -32.5 46.2 154 155 A V E -c 106 0A 0 -49,-0.2 -47,-0.2 1,-0.2 3,-0.1 -0.850 39.4-179.0-108.3 109.3 20.1 -32.7 43.3 155 156 A L E S+ 0 0 3 -49,-2.2 107,-2.9 -2,-0.8 2,-0.3 0.854 70.5 4.4 -73.5 -34.3 19.2 -36.4 42.4 156 157 A S E -cd 107 262A 0 -50,-1.2 -48,-2.7 105,-0.3 2,-0.4 -0.999 52.4-158.1-150.0 154.2 16.9 -35.4 39.5 157 158 A V E -cd 108 263A 0 105,-2.2 107,-2.9 -2,-0.3 2,-0.5 -0.994 14.3-170.5-126.5 127.9 15.7 -32.4 37.6 158 159 A T E -cd 109 264A 0 -50,-3.0 -48,-3.0 -2,-0.4 2,-0.4 -0.964 6.8-161.0-116.7 129.5 12.4 -32.8 35.7 159 160 A T E -cd 110 265A 0 105,-2.8 107,-2.5 -2,-0.5 2,-0.5 -0.917 4.5-165.0-113.1 141.7 11.4 -30.1 33.3 160 161 A I E S-cd 111 266A 0 -50,-2.3 -48,-2.9 -2,-0.4 107,-0.2 -0.979 75.5 -18.2-129.4 115.4 7.9 -29.5 32.1 161 162 A A S S+ 0 0 0 105,-2.4 106,-0.1 -2,-0.5 -1,-0.1 0.846 89.6 169.0 62.6 33.1 7.3 -27.3 29.0 162 163 A T - 0 0 0 104,-0.5 2,-2.1 162,-0.4 3,-0.2 -0.677 40.9-134.2 -85.8 137.6 10.8 -25.7 29.5 163 164 A P > + 0 0 0 0, 0.0 3,-1.6 0, 0.0 161,-0.2 -0.457 38.5 162.6 -81.5 68.9 12.2 -23.5 26.7 164 165 A H T 3 S+ 0 0 0 -2,-2.1 160,-0.1 159,-1.1 88,-0.1 0.835 84.6 31.5 -62.4 -26.1 15.7 -25.2 26.9 165 166 A D T 3 S- 0 0 2 158,-0.5 -1,-0.3 1,-0.4 84,-0.2 0.108 126.2-105.4-111.0 22.3 16.5 -23.6 23.4 166 167 A G < - 0 0 0 -3,-1.6 -1,-0.4 157,-0.2 2,-0.4 -0.211 32.4 -88.3 86.0 177.2 14.3 -20.5 24.1 167 168 A T > - 0 0 0 76,-2.4 3,-1.3 -4,-0.1 78,-0.3 -0.999 16.0-139.4-125.7 138.0 10.9 -19.5 22.8 168 169 A T G > S+ 0 0 0 -2,-0.4 3,-2.1 1,-0.3 4,-0.2 0.625 90.1 90.5 -72.8 -4.1 10.4 -17.5 19.6 169 170 A L G > S+ 0 0 5 149,-0.4 3,-2.0 1,-0.3 -1,-0.3 0.850 75.3 66.1 -56.8 -33.2 7.7 -15.6 21.5 170 171 A V G < S+ 0 0 21 -3,-1.3 -1,-0.3 1,-0.3 5,-0.2 0.723 94.7 59.0 -61.0 -23.7 10.4 -13.1 22.6 171 172 A N G < S+ 0 0 66 -3,-2.1 -1,-0.3 -4,-0.2 -2,-0.2 0.466 75.1 119.4 -86.2 -0.6 10.7 -12.1 18.9 172 173 A M S X S- 0 0 15 -3,-2.0 3,-2.0 -4,-0.2 4,-0.2 -0.336 73.7-119.0 -70.5 147.4 7.1 -11.0 18.5 173 174 A V T 3 S+ 0 0 141 1,-0.3 3,-0.4 2,-0.1 -1,-0.1 0.926 111.3 33.1 -59.9 -43.4 6.8 -7.3 17.6 174 175 A D T 3> S+ 0 0 57 1,-0.2 4,-2.5 2,-0.1 -1,-0.3 -0.100 79.2 133.3 -96.8 29.6 4.8 -6.2 20.6 175 176 A F H <> + 0 0 5 -3,-2.0 4,-3.0 1,-0.2 5,-0.3 0.884 66.4 56.3 -54.6 -39.4 6.4 -8.7 22.9 176 177 A T H > S+ 0 0 40 -3,-0.4 4,-1.6 -4,-0.2 -1,-0.2 0.965 115.8 36.8 -55.4 -53.0 7.1 -6.2 25.8 177 178 A D H > S+ 0 0 67 1,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.926 118.7 49.4 -67.0 -42.0 3.4 -5.2 26.0 178 179 A R H X S+ 0 0 61 -4,-2.5 4,-1.9 1,-0.2 -1,-0.2 0.868 105.8 56.5 -69.2 -34.3 2.1 -8.7 25.3 179 180 A F H X S+ 0 0 6 -4,-3.0 4,-1.9 -5,-0.2 -1,-0.2 0.926 110.1 44.5 -61.9 -42.9 4.3 -10.4 27.9 180 181 A F H X S+ 0 0 0 -4,-1.6 4,-2.2 -5,-0.3 -2,-0.2 0.861 109.0 57.2 -74.2 -25.1 2.9 -8.1 30.7 181 182 A D H X S+ 0 0 44 -4,-2.2 4,-2.0 2,-0.2 -2,-0.2 0.879 104.0 54.2 -67.3 -26.6 -0.6 -8.7 29.3 182 183 A L H X S+ 0 0 8 -4,-1.9 4,-2.2 2,-0.2 5,-0.2 0.938 106.1 50.8 -69.4 -41.6 0.2 -12.5 29.9 183 184 A Q H X S+ 0 0 1 -4,-1.9 4,-2.4 1,-0.2 -1,-0.2 0.920 111.0 50.0 -58.1 -44.4 1.1 -11.6 33.5 184 185 A K H X S+ 0 0 36 -4,-2.2 4,-2.3 1,-0.2 -1,-0.2 0.853 108.4 51.4 -60.8 -35.0 -2.3 -9.8 33.7 185 186 A A H X S+ 0 0 23 -4,-2.0 4,-1.7 2,-0.2 -1,-0.2 0.853 109.6 49.8 -72.6 -32.4 -4.1 -12.9 32.2 186 187 A V H X S+ 0 0 3 -4,-2.2 4,-1.3 2,-0.2 -2,-0.2 0.912 110.6 50.1 -73.5 -41.1 -2.5 -15.1 34.9 187 188 A L H ><>S+ 0 0 0 -4,-2.4 5,-2.7 -5,-0.2 3,-0.6 0.945 108.9 53.0 -55.8 -45.6 -3.6 -12.6 37.6 188 189 A E H ><5S+ 0 0 146 -4,-2.3 3,-1.8 1,-0.2 -2,-0.2 0.867 101.1 58.9 -64.8 -30.7 -7.1 -12.8 36.0 189 190 A A H 3<5S+ 0 0 43 -4,-1.7 -1,-0.2 1,-0.3 -2,-0.2 0.847 108.2 47.4 -62.8 -31.8 -7.1 -16.6 36.3 190 191 A A T <<5S- 0 0 11 -4,-1.3 -1,-0.3 -3,-0.6 -2,-0.2 0.191 123.0-110.0 -87.1 6.6 -6.6 -16.1 40.1 191 192 A A T < 5S+ 0 0 89 -3,-1.8 2,-0.5 1,-0.3 -3,-0.2 0.807 74.2 140.2 66.2 32.5 -9.5 -13.5 40.1 192 193 A V < - 0 0 2 -5,-2.7 -1,-0.3 -6,-0.2 2,-0.2 -0.925 45.4-139.8-111.0 124.9 -7.0 -10.7 40.7 193 194 A A - 0 0 34 -2,-0.5 3,-0.4 -3,-0.1 27,-0.3 -0.504 4.8-146.9 -80.5 150.8 -7.7 -7.4 38.7 194 195 A S S S+ 0 0 26 1,-0.2 27,-3.0 -2,-0.2 28,-0.3 0.467 95.5 55.8 -97.6 -1.1 -4.9 -5.4 37.1 195 196 A N S S+ 0 0 112 25,-0.2 -1,-0.2 24,-0.1 24,-0.1 0.141 84.8 96.9-113.7 21.3 -6.6 -2.1 37.7 196 197 A V S S- 0 0 54 -3,-0.4 2,-2.2 22,-0.1 24,-0.4 -0.932 72.3-131.8-113.8 133.0 -7.1 -2.3 41.5 197 198 A P - 0 0 72 0, 0.0 22,-0.2 0, 0.0 20,-0.2 -0.451 32.7-161.1 -85.6 69.1 -4.6 -0.6 44.0 198 199 A Y - 0 0 44 -2,-2.2 20,-0.3 20,-0.2 19,-0.3 -0.319 15.9-160.8 -50.6 130.2 -4.2 -3.6 46.2 199 200 A T S S+ 0 0 141 17,-0.1 -1,-0.2 18,-0.1 19,-0.1 0.865 77.5 68.7 -78.4 -43.3 -2.9 -2.9 49.7 200 201 A S S S- 0 0 65 1,-0.1 3,-0.2 2,-0.0 0, 0.0 -0.354 97.2-115.2 -71.6 160.6 -1.8 -6.4 50.4 201 202 A E + 0 0 65 1,-0.2 2,-2.5 -2,-0.0 -1,-0.1 0.896 42.4 173.4 -68.0 -40.4 1.2 -7.5 48.2 202 203 A V S S+ 0 0 13 -181,-0.1 -179,-3.1 2,-0.1 2,-0.3 -0.350 71.8 22.8 70.2 -59.2 -0.7 -10.2 46.3 203 204 A Y S S- 0 0 1 -2,-2.5 2,-0.6 -181,-0.2 -185,-0.1 -0.888 75.9-160.3-142.6 100.6 2.1 -11.1 43.8 204 205 A D - 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