==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=5-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 29-JUN-01 1JI3 . COMPND 2 MOLECULE: LIPASE; . SOURCE 2 ORGANISM_SCIENTIFIC: GEOBACILLUS STEAROTHERMOPHILUS; . AUTHOR J.D.A.TYNDALL,S.SINCHAIKUL,L.A.FOTHERGILL-GILMORE,P.TAYLOR, . 776 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 30110.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 493 63.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 69 8.9 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 . 43 5.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 92 11.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 191 24.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 17 2.2 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 4 2 2 4 1 2 3 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 3 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 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 1 A A 0 0 138 0, 0.0 2,-0.3 0, 0.0 380,-0.0 0.000 360.0 360.0 360.0-173.6 4.2 44.5 41.2 2 2 A S - 0 0 65 379,-0.0 2,-0.3 0, 0.0 382,-0.0 -0.875 360.0-101.8-106.3 169.9 7.9 45.1 41.6 3 3 A L - 0 0 158 -2,-0.3 2,-0.3 382,-0.1 0, 0.0 -0.602 34.1-119.7 -80.7 140.0 10.2 45.0 44.5 4 4 A R + 0 0 115 -2,-0.3 381,-0.3 1,-0.1 380,-0.1 -0.590 30.8 175.9 -75.6 134.4 11.4 48.2 46.1 5 5 A A + 0 0 35 379,-3.0 2,-0.3 -2,-0.3 380,-0.2 0.417 59.4 34.1-126.4 0.2 15.1 48.8 46.0 6 6 A N - 0 0 11 378,-1.1 -1,-0.2 381,-0.1 380,-0.1 -0.965 55.8-144.7-146.5 162.5 15.7 52.3 47.5 7 7 A D + 0 0 144 -2,-0.3 40,-0.1 -3,-0.1 377,-0.1 0.184 50.9 145.2-104.0 10.8 14.2 54.5 50.2 8 8 A A - 0 0 8 375,-0.1 99,-0.2 1,-0.1 -2,-0.1 -0.350 44.3-134.3 -67.6 114.9 14.8 57.7 48.2 9 9 A P - 0 0 25 0, 0.0 99,-2.7 0, 0.0 2,-0.4 -0.138 18.8-113.4 -60.9 156.3 12.1 60.2 48.6 10 10 A I E -ab 48 108A 4 37,-3.2 39,-2.4 97,-0.2 2,-0.4 -0.799 24.0-164.5 -97.8 138.7 10.6 62.1 45.7 11 11 A V E -ab 49 109A 0 97,-2.8 99,-2.4 -2,-0.4 2,-0.3 -0.990 10.8-146.2-126.3 123.4 11.1 65.8 45.2 12 12 A L E -ab 50 110A 0 37,-2.4 39,-2.3 -2,-0.4 2,-0.4 -0.688 13.9-171.0 -91.7 134.6 8.8 67.8 42.7 13 13 A L E - b 0 111A 2 97,-2.3 99,-2.2 -2,-0.3 102,-0.2 -0.949 7.6-150.6-137.1 118.3 10.1 70.7 40.7 14 14 A H - 0 0 3 -2,-0.4 4,-0.2 37,-0.4 39,-0.0 -0.027 10.3-131.1 -76.7 178.1 8.1 73.1 38.6 15 15 A G - 0 0 0 2,-0.9 -1,-0.1 99,-0.2 98,-0.1 0.208 62.5 -34.0-107.5-136.1 9.0 75.1 35.5 16 16 A F S S+ 0 0 9 40,-0.1 2,-0.3 224,-0.1 97,-0.1 0.503 134.2 40.7 -81.3 -3.5 8.6 78.6 34.4 17 17 A T S S+ 0 0 8 37,-0.0 -2,-0.9 39,-0.0 2,-0.2 -0.894 81.8 117.1-118.9 160.3 5.3 78.9 36.3 18 18 A G - 0 0 0 -2,-0.3 2,-0.3 -4,-0.2 34,-0.1 -0.597 30.4-169.8 152.7 149.3 5.1 77.3 39.7 19 19 A W - 0 0 7 -2,-0.2 10,-0.4 32,-0.1 34,-0.1 -0.981 31.1 -81.6-157.5 159.5 4.6 78.1 43.4 20 20 A G > - 0 0 16 -2,-0.3 3,-1.7 185,-0.1 9,-0.1 -0.037 46.6 -97.9 -64.0 164.7 4.7 76.6 46.9 21 21 A R T 3 S+ 0 0 71 1,-0.3 5,-0.4 29,-0.1 -1,-0.1 0.790 123.0 43.9 -56.2 -31.9 2.1 74.5 48.7 22 22 A E T 3 S+ 0 0 187 3,-0.1 3,-0.4 4,-0.0 -1,-0.3 0.461 99.2 90.7 -98.1 6.4 0.7 77.5 50.6 23 23 A E S < S+ 0 0 40 -3,-1.7 3,-0.3 1,-0.2 181,-0.2 -0.362 78.0 32.3 -93.3 174.1 0.6 79.9 47.6 24 24 A M S > S- 0 0 0 179,-3.1 3,-1.7 1,-0.2 -1,-0.2 0.841 126.6 -83.7 52.5 32.2 -2.1 80.5 45.2 25 25 A F T 3 S- 0 0 117 -3,-0.4 2,-1.1 1,-0.2 -1,-0.2 0.869 90.1 -37.4 14.4 95.9 -4.2 79.7 48.2 26 26 A G T 3 S+ 0 0 44 -5,-0.4 2,-0.3 -3,-0.3 -1,-0.2 -0.045 99.7 126.8 72.5 -28.9 -4.3 76.0 48.0 27 27 A F < - 0 0 35 -3,-1.7 2,-0.4 -2,-1.1 -1,-0.2 -0.471 55.9-142.3 -65.3 122.5 -4.5 75.5 44.2 28 28 A K > - 0 0 31 4,-0.4 4,-2.0 -2,-0.3 3,-0.2 -0.696 20.0-150.5 -96.2 137.0 -1.5 73.2 43.7 29 29 A Y T 4 S+ 0 0 7 -10,-0.4 2,-1.8 -2,-0.4 335,-0.2 0.935 97.5 60.8 -61.3 -45.4 0.8 73.3 40.7 30 30 A W T 4 S+ 0 0 7 1,-0.2 7,-2.2 333,-0.1 8,-0.5 -0.584 129.0 0.6 -86.5 84.1 1.3 69.6 41.1 31 31 A G T >4 S- 0 0 0 331,-2.5 3,-2.5 -2,-1.8 4,-0.4 -0.037 80.8-177.6 136.5 -34.2 -2.2 68.5 40.6 32 32 A G G >< S- 0 0 10 -4,-2.0 3,-0.9 1,-0.3 -4,-0.4 -0.115 73.9 -3.5 46.0-123.7 -4.2 71.6 39.9 33 33 A V G 3 S+ 0 0 80 330,-1.9 -1,-0.3 1,-0.2 331,-0.1 0.553 132.0 62.4 -79.2 -8.4 -7.9 70.9 39.4 34 34 A R G < S- 0 0 76 -3,-2.5 2,-0.3 329,-0.5 -1,-0.2 0.643 114.1 -93.6 -88.1 -13.7 -7.4 67.2 39.7 35 35 A G < - 0 0 32 -3,-0.9 2,-0.5 -4,-0.4 -1,-0.3 -0.984 55.3 -44.6 135.7-155.6 -6.1 67.1 43.3 36 36 A D > - 0 0 27 -2,-0.3 4,-1.7 -5,-0.1 -5,-0.2 -0.923 38.6-168.6-129.1 99.6 -2.8 67.1 45.1 37 37 A I H > S+ 0 0 0 -7,-2.2 4,-2.4 -2,-0.5 5,-0.2 0.881 87.8 55.9 -62.0 -41.3 -0.2 64.8 43.6 38 38 A E H > S+ 0 0 20 -8,-0.5 4,-2.2 1,-0.2 -1,-0.2 0.951 108.1 51.4 -55.1 -44.6 2.3 65.1 46.5 39 39 A Q H > S+ 0 0 79 1,-0.2 4,-2.8 2,-0.2 -1,-0.2 0.879 107.3 51.3 -60.6 -42.4 -0.6 63.9 48.8 40 40 A W H X S+ 0 0 23 -4,-1.7 4,-1.4 2,-0.2 -1,-0.2 0.917 110.8 48.7 -60.8 -43.0 -1.4 60.9 46.6 41 41 A L H <>S+ 0 0 1 -4,-2.4 5,-4.0 1,-0.2 -2,-0.2 0.913 114.4 45.1 -68.5 -37.0 2.3 59.8 46.6 42 42 A N H ><5S+ 0 0 42 -4,-2.2 3,-1.7 -5,-0.2 -1,-0.2 0.908 111.9 51.7 -65.6 -44.6 2.5 60.2 50.4 43 43 A D H 3<5S+ 0 0 111 -4,-2.8 -1,-0.2 1,-0.3 -2,-0.2 0.716 110.2 50.9 -72.9 -17.9 -0.8 58.5 51.0 44 44 A N T 3<5S- 0 0 88 -4,-1.4 -1,-0.3 -5,-0.2 -2,-0.2 0.196 126.9 -97.2-102.7 14.9 0.4 55.6 48.9 45 45 A G T < 5S+ 0 0 51 -3,-1.7 2,-0.8 1,-0.2 -3,-0.2 0.619 87.0 122.5 89.0 11.8 3.7 55.2 50.7 46 46 A Y < - 0 0 38 -5,-4.0 -1,-0.2 -6,-0.2 -2,-0.2 -0.825 61.6-133.6-110.5 99.0 5.9 57.1 48.5 47 47 A R - 0 0 145 -2,-0.8 -37,-3.2 -5,-0.1 2,-0.4 -0.224 34.4-180.0 -56.8 127.5 7.5 59.9 50.5 48 48 A T E -a 10 0A 3 -39,-0.2 2,-0.3 -10,-0.1 -37,-0.2 -0.991 18.4-176.8-142.8 140.8 7.3 63.2 48.6 49 49 A Y E -a 11 0A 44 -39,-2.4 -37,-2.4 -2,-0.4 2,-0.4 -0.800 19.0-133.2-129.8 163.2 8.3 66.9 49.0 50 50 A T E -a 12 0A 29 -2,-0.3 2,-0.3 -39,-0.2 -29,-0.1 -0.980 10.8-156.9-127.4 133.1 7.7 70.0 46.9 51 51 A L - 0 0 3 -39,-2.3 -37,-0.4 -2,-0.4 2,-0.3 -0.732 2.7-163.3-100.8 153.0 10.3 72.7 46.0 52 52 A A + 0 0 12 -2,-0.3 2,-0.2 13,-0.1 -32,-0.1 -0.856 20.2 161.3-138.0 109.6 9.4 76.2 45.0 53 53 A V - 0 0 0 -2,-0.3 9,-0.1 -38,-0.1 154,-0.1 -0.631 53.3 -59.7-117.7 172.8 12.1 78.3 43.2 54 54 A G - 0 0 0 153,-0.3 3,-0.4 -2,-0.2 153,-0.1 -0.324 43.2-153.4 -58.1 118.7 12.0 81.5 41.0 55 55 A P S S+ 0 0 0 0, 0.0 -1,-0.1 0, 0.0 152,-0.1 0.781 92.8 34.2 -64.2 -28.7 9.8 80.7 38.0 56 56 A L S S+ 0 0 2 150,-0.4 184,-2.9 184,-0.1 185,-0.5 0.361 97.4 106.6-110.0 -0.7 11.5 83.2 35.7 57 57 A S B S-H 239 0B 0 -3,-0.4 182,-0.2 182,-0.3 -4,-0.0 -0.223 79.2 -88.9 -78.8 166.3 15.0 82.9 37.1 58 58 A S > - 0 0 2 180,-0.7 4,-2.8 181,-0.2 5,-0.3 -0.305 35.4-110.2 -69.4 157.5 17.8 81.2 35.3 59 59 A N H > S+ 0 0 0 180,-0.3 4,-2.4 1,-0.2 5,-0.2 0.907 119.2 55.7 -52.7 -41.6 18.4 77.5 35.8 60 60 A W H > S+ 0 0 29 2,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.963 108.9 45.1 -55.0 -53.9 21.5 78.3 37.7 61 61 A D H > S+ 0 0 0 1,-0.2 4,-2.2 2,-0.2 -2,-0.2 0.918 113.7 50.9 -59.4 -44.3 19.7 80.5 40.2 62 62 A R H X S+ 0 0 0 -4,-2.8 4,-2.8 1,-0.2 -1,-0.2 0.863 109.0 52.0 -59.9 -34.5 16.9 77.9 40.5 63 63 A V H X S+ 0 0 0 -4,-2.4 4,-3.0 -5,-0.3 -1,-0.2 0.943 109.7 47.2 -69.0 -44.4 19.5 75.2 41.2 64 64 A C H X S+ 0 0 2 -4,-2.3 4,-1.9 2,-0.2 12,-0.3 0.876 114.4 48.1 -62.0 -39.1 21.2 77.2 43.9 65 65 A E H X S+ 0 0 3 -4,-2.2 4,-2.1 1,-0.2 -2,-0.2 0.890 111.9 49.9 -69.2 -43.8 17.7 77.9 45.5 66 66 A A H X S+ 0 0 0 -4,-2.8 4,-1.9 2,-0.2 -2,-0.2 0.904 107.6 54.9 -59.8 -43.3 16.8 74.2 45.2 67 67 A Y H X S+ 0 0 28 -4,-3.0 4,-2.7 1,-0.2 3,-0.4 0.979 112.2 41.7 -59.0 -49.1 20.1 73.2 46.8 68 68 A V H X S+ 0 0 6 -4,-1.9 4,-1.6 1,-0.2 -1,-0.2 0.846 109.3 58.3 -70.5 -29.2 19.4 75.4 49.8 69 69 A Q H < S+ 0 0 12 -4,-2.1 28,-1.6 2,-0.2 -1,-0.2 0.840 113.6 41.7 -66.0 -30.5 15.7 74.4 50.0 70 70 A L H < S+ 0 0 8 -4,-1.9 28,-3.1 -3,-0.4 -2,-0.2 0.948 126.8 25.3 -81.0 -55.7 16.8 70.8 50.3 71 71 A V H < S- 0 0 6 -4,-2.7 -3,-0.2 -5,-0.2 -2,-0.2 0.641 110.3-113.6 -90.6 -9.9 19.8 70.9 52.7 72 72 A G < + 0 0 16 -4,-1.6 2,-0.3 -5,-0.4 -3,-0.1 0.176 62.8 87.5 92.2 147.9 18.9 74.1 54.6 73 73 A G E S-I 94 0C 28 21,-3.2 21,-3.7 -4,-0.1 2,-0.5 -0.773 77.0 -40.9 126.4-167.9 20.6 77.5 54.7 74 74 A T E -I 93 0C 63 19,-0.3 19,-0.3 -2,-0.3 18,-0.1 -0.817 64.5-107.0 -99.1 128.4 20.8 80.8 52.9 75 75 A V E - 0 0 1 17,-3.0 16,-1.4 -2,-0.5 2,-0.4 -0.242 34.1-164.8 -54.9 141.7 20.8 80.6 49.1 76 76 A D E -I 90 0C 20 -12,-0.3 14,-0.2 14,-0.2 13,-0.1 -0.911 13.9-173.6-136.8 110.4 24.2 81.4 47.5 77 77 A Y - 0 0 3 12,-3.0 4,-0.2 -2,-0.4 13,-0.1 0.482 54.7 -97.4 -83.5 -0.4 24.3 82.2 43.8 78 78 A G > - 0 0 1 11,-0.4 4,-2.5 3,-0.1 5,-0.2 0.401 22.1-112.0 92.5 126.2 28.1 82.2 43.8 79 79 A A H > S+ 0 0 17 64,-0.2 4,-2.0 1,-0.2 5,-0.3 0.895 115.1 48.1 -66.5 -34.0 30.3 85.3 44.0 80 80 A A H > S+ 0 0 7 1,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.957 113.8 46.4 -70.5 -45.3 31.6 85.1 40.4 81 81 A H H > S+ 0 0 17 -4,-0.2 4,-2.2 1,-0.2 -2,-0.2 0.927 113.5 49.8 -58.1 -44.8 28.1 84.6 38.9 82 82 A A H X>S+ 0 0 6 -4,-2.5 5,-1.4 1,-0.2 4,-1.3 0.910 111.9 45.0 -66.3 -42.8 26.6 87.4 41.0 83 83 A A H <5S+ 0 0 68 -4,-2.0 -1,-0.2 -5,-0.2 -2,-0.2 0.871 112.8 54.2 -70.1 -34.4 29.2 90.0 40.1 84 84 A K H <5S+ 0 0 153 -4,-2.3 -2,-0.2 -5,-0.3 -1,-0.2 0.915 119.1 30.7 -64.4 -39.8 29.0 89.0 36.5 85 85 A H H <5S- 0 0 46 -4,-2.2 -1,-0.2 -5,-0.2 -2,-0.2 0.483 107.9-117.6-100.4 -2.2 25.2 89.4 36.2 86 86 A G T <5S+ 0 0 62 -4,-1.3 2,-0.3 1,-0.2 -3,-0.2 0.852 70.0 115.6 65.8 43.0 24.7 92.2 38.7 87 87 A H S + 0 0 5 -28,-3.1 3,-3.1 -29,-0.2 4,-0.3 -0.420 64.4 159.1-141.1 60.9 16.1 67.0 53.9 99 99 A P G > S+ 0 0 52 0, 0.0 3,-2.6 0, 0.0 4,-0.3 0.782 70.2 78.3 -61.3 -21.6 19.3 68.2 55.7 100 100 A E G >> S+ 0 0 119 1,-0.3 3,-2.5 2,-0.2 4,-0.7 0.798 76.2 76.3 -54.4 -25.1 20.0 64.6 56.2 101 101 A L G X4 S+ 0 0 6 -3,-3.1 3,-0.6 1,-0.3 -1,-0.3 0.794 78.8 71.0 -59.3 -24.5 21.2 64.6 52.6 102 102 A K G <4 S+ 0 0 123 -3,-2.6 -1,-0.3 -4,-0.3 -2,-0.2 0.775 109.2 32.4 -62.9 -17.9 24.3 66.3 53.7 103 103 A R G <4 S- 0 0 243 -3,-2.5 -1,-0.2 1,-0.4 2,-0.2 0.371 129.0 -56.4-123.8 0.4 25.4 63.1 55.3 104 104 A G S << S+ 0 0 38 -4,-0.7 -1,-0.4 -3,-0.6 2,-0.1 -0.789 80.7 87.6 149.4 177.3 23.9 60.5 53.0 105 105 A G - 0 0 49 -2,-0.2 2,-0.3 -3,-0.1 -1,-0.1 -0.288 55.7-118.6 91.9-179.6 20.8 59.1 51.4 106 106 A R - 0 0 99 -2,-0.1 2,-0.3 49,-0.1 49,-0.2 -0.931 10.3-137.5-153.6 174.6 19.3 60.2 48.2 107 107 A I E - c 0 155A 2 47,-1.7 49,-2.6 -2,-0.3 50,-1.2 -0.955 11.5-138.1-138.6 157.2 16.4 61.7 46.3 108 108 A H E -bc 10 157A 2 -99,-2.7 -97,-2.8 -2,-0.3 2,-0.5 -0.940 23.2-151.4-108.4 133.2 14.5 61.2 43.1 109 109 A I E -bc 11 158A 4 48,-2.5 50,-3.3 -2,-0.4 2,-0.5 -0.942 11.1-172.1-110.4 126.5 13.7 64.5 41.3 110 110 A I E +bc 12 159A 2 -99,-2.4 -97,-2.3 -2,-0.5 2,-0.4 -0.984 17.7 178.6-116.0 126.3 10.5 64.6 39.1 111 111 A A E -bc 13 160A 0 48,-2.6 50,-1.9 -2,-0.5 2,-0.3 -0.967 19.0-147.1-140.0 141.2 10.5 67.9 37.2 112 112 A H E > - c 0 161A 1 -99,-2.2 3,-2.3 -2,-0.4 50,-0.2 -0.870 60.9 -30.5-114.7 146.1 8.1 69.4 34.7 113 113 A S T > S+ 0 0 2 48,-2.4 3,-2.2 -2,-0.3 4,-0.3 -0.223 135.2 0.7 47.1-129.4 9.0 71.8 31.8 114 114 A Q T >> S+ 0 0 1 1,-0.3 4,-2.0 2,-0.2 3,-1.0 0.654 117.8 80.6 -63.2 -19.3 12.0 73.8 32.6 115 115 A G H <> S+ 0 0 0 -3,-2.3 4,-3.1 1,-0.2 -1,-0.3 0.812 86.2 63.7 -52.3 -24.9 12.3 72.2 36.0 116 116 A G H <> S+ 0 0 0 -3,-2.2 4,-1.7 2,-0.2 -1,-0.2 0.865 100.9 47.1 -71.0 -36.0 14.0 69.5 33.9 117 117 A Q H <> S+ 0 0 0 -3,-1.0 4,-2.5 -4,-0.3 -1,-0.2 0.910 113.0 50.6 -66.7 -44.1 16.8 71.8 32.9 118 118 A T H X S+ 0 0 0 -4,-2.0 4,-3.1 1,-0.2 -2,-0.2 0.933 108.5 50.8 -61.5 -44.1 17.1 72.8 36.5 119 119 A A H X S+ 0 0 0 -4,-3.1 4,-2.2 1,-0.2 -1,-0.2 0.925 111.0 48.8 -61.3 -40.8 17.3 69.3 37.8 120 120 A R H X S+ 0 0 3 -4,-1.7 4,-1.9 1,-0.2 -1,-0.2 0.900 111.8 49.5 -67.9 -35.8 20.0 68.4 35.3 121 121 A M H X S+ 0 0 6 -4,-2.5 4,-2.8 2,-0.2 5,-0.2 0.932 108.1 52.8 -69.4 -42.5 21.9 71.5 36.3 122 122 A L H X S+ 0 0 3 -4,-3.1 4,-3.5 1,-0.2 5,-0.3 0.935 108.8 50.7 -56.9 -45.2 21.6 70.7 40.0 123 123 A V H X S+ 0 0 3 -4,-2.2 4,-2.4 1,-0.2 -1,-0.2 0.919 110.5 49.0 -60.1 -42.7 23.0 67.2 39.4 124 124 A S H X S+ 0 0 6 -4,-1.9 4,-3.2 2,-0.2 5,-0.5 0.941 114.7 44.2 -65.0 -45.2 25.9 68.6 37.4 125 125 A L H X S+ 0 0 0 -4,-2.8 4,-2.8 2,-0.2 -2,-0.2 0.950 111.7 53.5 -64.0 -44.6 26.8 71.2 40.1 126 126 A L H < S+ 0 0 7 -4,-3.5 26,-2.6 -5,-0.2 -1,-0.2 0.936 120.3 33.5 -55.9 -44.1 26.3 68.6 42.9 127 127 A E H < S+ 0 0 34 -4,-2.4 24,-2.0 -5,-0.3 -2,-0.2 0.930 134.8 20.4 -83.0 -41.4 28.7 66.3 41.2 128 128 A N H < S- 0 0 92 -4,-3.2 -3,-0.2 22,-0.2 -2,-0.2 0.530 84.0-153.9-103.5 -11.5 31.3 68.6 39.6 129 129 A G < - 0 0 7 -4,-2.8 2,-0.4 -5,-0.5 -1,-0.2 -0.317 42.0 -68.5 64.1-159.3 30.9 72.0 41.4 130 130 A S > - 0 0 16 18,-1.7 4,-2.5 1,-0.1 3,-0.4 -0.918 33.0-160.6-134.0 110.4 31.9 75.0 39.4 131 131 A Q H > S+ 0 0 127 -2,-0.4 4,-2.4 1,-0.3 5,-0.2 0.897 95.3 56.1 -50.2 -43.3 35.6 75.5 38.5 132 132 A E H > S+ 0 0 111 1,-0.2 4,-2.2 2,-0.2 -1,-0.3 0.915 107.8 44.8 -61.4 -42.0 34.8 79.1 37.9 133 133 A E H > S+ 0 0 4 -3,-0.4 4,-2.0 1,-0.2 -1,-0.2 0.851 111.3 56.0 -74.4 -29.1 33.4 79.7 41.3 134 134 A R H X S+ 0 0 85 -4,-2.5 4,-1.8 14,-0.2 -2,-0.2 0.936 109.8 43.5 -61.1 -47.2 36.3 77.8 42.8 135 135 A E H X S+ 0 0 120 -4,-2.4 4,-3.5 2,-0.2 5,-0.2 0.934 113.0 52.4 -68.3 -47.2 38.9 80.0 41.2 136 136 A Y H X S+ 0 0 72 -4,-2.2 4,-2.3 1,-0.2 -1,-0.2 0.916 108.5 50.2 -52.3 -48.0 37.1 83.2 42.0 137 137 A A H X>S+ 0 0 11 -4,-2.0 5,-2.0 1,-0.2 4,-0.9 0.914 114.6 43.9 -58.6 -44.4 36.8 82.3 45.6 138 138 A K H ><5S+ 0 0 191 -4,-1.8 3,-0.9 1,-0.2 -2,-0.2 0.945 113.2 50.9 -70.7 -45.3 40.5 81.6 45.9 139 139 A A H 3<5S+ 0 0 80 -4,-3.5 -1,-0.2 1,-0.2 -2,-0.2 0.840 119.8 35.4 -65.0 -27.6 41.6 84.6 43.9 140 140 A H H 3<5S- 0 0 102 -4,-2.3 -1,-0.2 -5,-0.2 -2,-0.2 0.421 102.4-121.4-108.2 5.1 39.5 87.0 46.0 141 141 A N T <<5 + 0 0 153 -4,-0.9 2,-0.3 -3,-0.9 -3,-0.2 0.942 66.1 138.1 61.4 45.4 39.8 85.4 49.4 142 142 A V < - 0 0 51 -5,-2.0 -1,-0.2 -6,-0.2 -2,-0.1 -0.824 56.8 -91.5-123.5 159.8 36.0 85.0 49.7 143 143 A S - 0 0 80 -2,-0.3 2,-0.3 -3,-0.1 -64,-0.2 -0.184 35.7-145.8 -68.7 173.8 33.8 82.3 51.0 144 144 A L - 0 0 51 -66,-0.1 5,-0.0 -65,-0.1 -10,-0.0 -0.994 12.6-122.0-141.0 127.5 32.4 79.4 48.8 145 145 A S > - 0 0 9 -2,-0.3 3,-2.2 1,-0.1 4,-0.4 -0.480 23.4-127.7 -66.6 137.0 29.2 77.4 48.8 146 146 A P G >> S+ 0 0 56 0, 0.0 3,-1.1 0, 0.0 4,-0.8 0.742 106.7 73.9 -55.1 -21.9 29.7 73.6 49.2 147 147 A L G 34 S+ 0 0 2 1,-0.2 3,-0.3 2,-0.2 -18,-0.3 0.840 96.3 46.6 -56.6 -35.9 27.5 73.4 46.0 148 148 A F G <4 S+ 0 0 1 -3,-2.2 -18,-1.7 -19,-0.2 -1,-0.2 0.482 97.4 75.3 -90.5 -3.1 30.4 74.6 43.9 149 149 A E T <4 S- 0 0 104 -3,-1.1 -1,-0.2 -4,-0.4 -2,-0.2 0.881 87.5-147.8 -76.2 -38.8 32.9 72.2 45.5 150 150 A G < + 0 0 16 -4,-0.8 -22,-0.2 -3,-0.3 -23,-0.2 -0.117 61.7 96.2 90.1 164.2 31.7 69.1 43.8 151 151 A G + 0 0 49 -24,-2.0 2,-0.6 1,-0.2 -24,-0.2 0.668 50.9 126.4 93.2 16.7 31.7 65.5 45.1 152 152 A H - 0 0 40 -26,-2.6 2,-0.7 -27,-0.2 3,-0.3 -0.911 35.2-174.5-112.3 113.7 28.1 65.4 46.3 153 153 A H + 0 0 88 -2,-0.6 -30,-0.1 1,-0.2 -26,-0.0 -0.384 31.8 138.9-102.5 59.5 26.1 62.5 44.9 154 154 A F + 0 0 22 -2,-0.7 -47,-1.7 -48,-0.1 2,-0.6 0.719 47.8 77.7 -77.1 -19.9 22.7 63.3 46.3 155 155 A V E +c 107 0A 9 -3,-0.3 -47,-0.2 -49,-0.2 3,-0.1 -0.805 42.2 175.2-109.1 119.8 20.5 62.5 43.3 156 156 A L E S+ 0 0 4 -49,-2.6 107,-2.5 -2,-0.6 2,-0.3 0.827 73.4 4.0 -85.4 -34.7 19.6 58.9 42.3 157 157 A S E -cd 108 263A 0 -50,-1.2 -48,-2.5 105,-0.2 2,-0.4 -0.995 50.2-158.7-151.7 156.6 17.3 59.9 39.5 158 158 A V E -cd 109 264A 0 105,-2.5 107,-2.7 -2,-0.3 2,-0.5 -0.983 13.5-170.3-134.4 120.3 15.9 62.7 37.5 159 159 A T E -cd 110 265A 0 -50,-3.3 -48,-2.6 -2,-0.4 2,-0.4 -0.954 8.3-159.2-111.4 128.0 12.6 62.3 35.6 160 160 A T E -cd 111 266A 0 105,-3.5 107,-2.8 -2,-0.5 2,-0.4 -0.873 6.3-166.5-110.4 144.2 11.6 65.0 33.2 161 161 A I E S-cd 112 267A 0 -50,-1.9 -48,-2.4 -2,-0.4 107,-0.2 -0.971 74.8 -20.2-129.5 114.7 8.1 65.7 31.9 162 162 A A S S+ 0 0 0 105,-2.5 106,-0.1 -2,-0.4 -1,-0.1 0.828 88.5 165.4 55.4 34.2 7.5 68.0 28.9 163 163 A T - 0 0 0 104,-0.4 2,-1.5 162,-0.3 3,-0.2 -0.629 42.1-132.2 -84.0 137.0 11.0 69.6 29.4 164 164 A P > + 0 0 4 0, 0.0 3,-1.5 0, 0.0 161,-0.2 -0.591 36.9 165.9 -82.4 73.2 12.4 71.7 26.5 165 165 A H T 3 S+ 0 0 0 -2,-1.5 88,-0.1 159,-1.3 160,-0.1 0.812 84.1 30.9 -62.6 -29.8 15.9 70.0 26.6 166 166 A D T 3 S- 0 0 1 158,-0.6 -1,-0.3 1,-0.4 84,-0.2 0.102 124.8-107.5-111.3 18.8 16.7 71.6 23.3 167 167 A G < - 0 0 0 -3,-1.5 -1,-0.4 157,-0.2 2,-0.4 -0.232 31.4 -89.2 90.4 178.9 14.6 74.6 23.9 168 168 A T > - 0 0 1 76,-2.2 3,-1.2 152,-0.1 78,-0.3 -0.999 11.6-139.3-137.5 140.9 11.3 75.7 22.5 169 169 A T G > S+ 0 0 0 -2,-0.4 3,-2.6 1,-0.2 4,-0.3 0.621 87.8 90.5 -72.2 -10.0 10.4 77.8 19.5 170 170 A L G > S+ 0 0 6 149,-0.4 3,-1.7 1,-0.3 -1,-0.2 0.863 77.9 65.2 -51.8 -31.4 7.7 79.7 21.5 171 171 A V G < S+ 0 0 25 -3,-1.2 -1,-0.3 1,-0.3 5,-0.2 0.732 93.2 62.8 -68.9 -15.3 10.4 82.2 22.5 172 172 A N G < S+ 0 0 71 -3,-2.6 -1,-0.3 -4,-0.1 -2,-0.2 0.508 73.5 118.1 -88.9 -5.3 10.6 83.2 18.8 173 173 A M S X S- 0 0 24 -3,-1.7 3,-1.8 -4,-0.3 4,-0.2 -0.304 74.6-116.7 -58.8 142.9 7.1 84.5 18.4 174 174 A V T 3 S+ 0 0 133 1,-0.3 3,-0.3 2,-0.1 -1,-0.1 0.892 112.5 29.9 -55.7 -45.6 6.8 88.2 17.5 175 175 A D T 3> S+ 0 0 83 1,-0.2 4,-2.7 2,-0.1 5,-0.3 -0.040 77.3 136.9-110.8 46.4 5.0 89.2 20.6 176 176 A F H <> + 0 0 7 -3,-1.8 4,-3.5 1,-0.2 5,-0.3 0.897 69.1 56.9 -53.3 -43.4 6.5 86.6 23.0 177 177 A T H > S+ 0 0 41 -3,-0.3 4,-1.5 1,-0.2 -1,-0.2 0.962 113.1 37.6 -59.9 -49.1 7.0 89.0 25.8 178 178 A D H > S+ 0 0 58 1,-0.2 4,-1.7 2,-0.2 -1,-0.2 0.906 120.0 48.1 -64.0 -40.6 3.4 90.1 26.0 179 179 A R H X S+ 0 0 90 -4,-2.7 4,-2.6 1,-0.2 -2,-0.2 0.880 105.9 57.6 -71.9 -34.3 2.1 86.6 25.3 180 180 A F H X S+ 0 0 6 -4,-3.5 4,-1.7 -5,-0.3 -1,-0.2 0.913 107.9 46.9 -61.5 -38.4 4.3 85.0 27.9 181 181 A F H X S+ 0 0 1 -4,-1.5 4,-2.3 -5,-0.3 -1,-0.2 0.837 107.9 56.3 -75.4 -29.8 2.9 87.3 30.6 182 182 A D H X S+ 0 0 52 -4,-1.7 4,-3.0 2,-0.2 -2,-0.2 0.913 103.9 55.4 -61.2 -42.1 -0.6 86.5 29.4 183 183 A L H X S+ 0 0 7 -4,-2.6 4,-2.4 1,-0.2 5,-0.2 0.948 108.0 47.2 -54.0 -44.8 0.3 82.8 29.9 184 184 A Q H X S+ 0 0 0 -4,-1.7 4,-2.2 1,-0.2 -1,-0.2 0.941 110.7 53.0 -63.1 -40.6 1.2 83.7 33.5 185 185 A K H X S+ 0 0 38 -4,-2.3 4,-2.1 1,-0.2 -1,-0.2 0.897 107.7 51.9 -62.1 -37.7 -2.1 85.5 33.7 186 186 A A H X S+ 0 0 24 -4,-3.0 4,-2.2 1,-0.2 -1,-0.2 0.915 106.8 50.3 -68.0 -40.2 -3.9 82.5 32.5 187 187 A V H X S+ 0 0 3 -4,-2.4 4,-1.1 1,-0.2 -1,-0.2 0.883 109.7 53.7 -62.8 -34.8 -2.4 80.1 35.0 188 188 A L H ><>S+ 0 0 0 -4,-2.2 5,-2.8 -5,-0.2 3,-1.0 0.965 108.1 48.7 -61.1 -44.1 -3.4 82.6 37.7 189 189 A E H ><5S+ 0 0 146 -4,-2.1 3,-2.0 1,-0.3 -1,-0.2 0.849 101.3 63.1 -72.5 -28.6 -7.0 82.6 36.5 190 190 A A H 3<5S+ 0 0 44 -4,-2.2 -1,-0.3 1,-0.3 -2,-0.2 0.859 107.8 44.5 -59.1 -29.0 -7.0 78.8 36.5 191 191 A A T <<5S- 0 0 11 -4,-1.1 -1,-0.3 -3,-1.0 -2,-0.2 0.287 125.6-108.6 -95.9 15.1 -6.5 79.2 40.2 192 192 A A T < 5S+ 0 0 86 -3,-2.0 2,-0.5 1,-0.2 -3,-0.3 0.742 73.2 140.2 69.4 22.3 -9.1 81.9 40.3 193 193 A V < - 0 0 1 -5,-2.8 -1,-0.2 -6,-0.2 2,-0.2 -0.859 44.9-139.9-100.6 130.8 -6.7 84.7 40.9 194 194 A A - 0 0 34 -2,-0.5 3,-0.5 1,-0.1 27,-0.3 -0.492 4.4-144.5 -86.3 156.1 -7.5 87.8 38.9 195 195 A S S S+ 0 0 27 1,-0.2 27,-2.5 -2,-0.2 26,-0.3 0.569 95.0 55.7 -99.9 -4.3 -4.8 89.9 37.3 196 196 A N S S+ 0 0 118 25,-0.2 -1,-0.2 24,-0.2 24,-0.1 0.096 84.9 100.1-108.8 20.4 -6.5 93.3 37.9 197 197 A V S S- 0 0 53 -3,-0.5 2,-2.6 22,-0.1 24,-0.3 -0.920 72.1-131.4-115.4 131.9 -6.9 93.0 41.7 198 198 A P - 0 0 74 0, 0.0 22,-0.2 0, 0.0 -3,-0.1 -0.379 32.6-163.2 -75.7 65.8 -4.5 94.7 44.1 199 199 A Y - 0 0 44 -2,-2.6 19,-1.7 20,-0.2 20,-0.4 -0.273 14.2-157.5 -54.1 129.3 -4.0 91.6 46.3 200 200 A T S S+ 0 0 116 17,-0.2 2,-0.2 18,-0.1 -1,-0.1 0.800 76.2 63.7 -73.0 -32.4 -2.5 92.5 49.8 201 201 A S S S- 0 0 70 1,-0.1 17,-0.2 16,-0.1 3,-0.1 -0.530 96.3-110.6 -92.4 159.6 -1.0 89.0 50.4 202 202 A Q + 0 0 100 1,-0.2 2,-2.0 -2,-0.2 -1,-0.1 0.912 44.2 171.8 -57.6 -51.5 1.7 87.7 48.2 203 203 A V S S+ 0 0 11 -181,-0.1 -179,-3.1 2,-0.1 2,-0.3 -0.326 73.6 20.6 71.4 -49.2 -0.4 85.0 46.5 204 204 A Y S S- 0 0 3 -2,-2.0 2,-0.5 -181,-0.2 -185,-0.1 -0.831 78.1-162.5-150.2 102.1 2.3 84.1 43.9 205 205 A D - 0 0 11 -2,-0.3 -185,-0.1 1,-0.1 -2,-0.1 -0.818 12.1-158.3 -95.0 122.7 5.8 85.1 44.8 206 206 A F - 0 0 1 -2,-0.5 -150,-0.4 -152,-0.1 -149,-0.2 0.548 31.4-133.4 -76.5 -11.0 8.4 85.2 41.9 207 207 A K + 0 0 11 -153,-0.1 3,-0.4 1,-0.1 -153,-0.3 0.893 51.4 151.4 61.2 43.2 11.2 84.9 44.4 208 208 A L > > + 0 0 1 5,-0.4 5,-2.3 1,-0.2 3,-0.9 -0.026 17.7 125.8 -97.4 29.2 13.2 87.7 42.8 209 209 A D G > 5 + 0 0 68 1,-0.2 3,-2.0 3,-0.2 -1,-0.2 0.881 67.1 63.5 -52.8 -40.6 15.1 89.0 45.9 210 210 A Q G 3 5S+ 0 0 6 -3,-0.4 -122,-2.6 1,-0.3 -1,-0.2 0.840 112.1 38.3 -53.8 -35.2 18.5 88.6 44.2 211 211 A W G < 5S- 0 0 35 -3,-0.9 -1,-0.3 -124,-0.2 -2,-0.2 0.349 113.3-118.6 -96.2 1.0 17.3 91.3 41.7 212 212 A G T < 5 + 0 0 63 -3,-2.0 2,-0.5 -4,-0.4 -3,-0.2 0.806 68.3 136.9 67.0 28.0 15.4 93.4 44.3 213 213 A L < + 0 0 25 -5,-2.3 -5,-0.4 -7,-0.0 2,-0.3 -0.887 14.8 144.8-112.1 139.2 12.1 92.9 42.6 214 214 A R - 0 0 165 -2,-0.5 2,-0.2 -3,-0.1 -9,-0.1 -0.933 52.2-100.8-163.6 149.9 8.9 92.1 44.5 215 215 A R - 0 0 13 -2,-0.3 6,-0.1 -13,-0.1 3,-0.0 -0.540 37.5-121.7 -73.0 138.8 5.4 93.1 43.9 216 216 A Q > - 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