==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=13-NOV-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER LYASE 08-FEB-05 1YSL . COMPND 2 MOLECULE: HMG-COA SYNTHASE; . SOURCE 2 ORGANISM_SCIENTIFIC: ENTEROCOCCUS FAECALIS; . AUTHOR C.N.STEUSSY,A.A.VARTIA,J.W.BURGNER II,A.SUTHERLIN,V.W.RODWEL . 766 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 25112.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 541 70.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 44 5.7 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 124 16.2 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 2 0.3 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 . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-2), SAME NUMBER PER 100 RESIDUES . 2 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 . 40 5.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 74 9.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 217 28.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 11 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 0 1 2 2 2 4 2 0 4 0 2 2 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 2 0 2 2 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 . 2 6 3 6 0 0 0 4 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 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 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 M 0 0 155 0, 0.0 2,-0.2 0, 0.0 163,-0.0 0.000 360.0 360.0 360.0 109.8 47.5 20.2 37.1 2 2 A T - 0 0 63 164,-0.1 163,-3.3 168,-0.0 2,-0.3 -0.546 360.0-161.2 -87.9 155.6 44.1 20.5 38.8 3 3 A I E +A 164 0A 17 168,-0.4 168,-2.5 161,-0.3 2,-0.3 -0.996 34.6 85.7-136.6 139.3 41.2 22.7 37.4 4 4 A G E S-AB 163 170A 0 159,-2.2 159,-2.3 -2,-0.3 2,-0.6 -0.979 71.7 -10.4 170.0-155.7 38.2 24.0 39.1 5 5 A I E +AB 162 169A 2 164,-1.6 164,-2.2 -2,-0.3 163,-1.2 -0.670 43.0 172.1 -81.6 114.3 36.5 26.7 41.2 6 6 A D E S+ 0 0 7 155,-3.1 2,-0.3 -2,-0.6 -1,-0.2 0.809 72.7 5.7 -89.3 -36.4 39.1 29.1 42.6 7 7 A K E -A 161 0A 25 154,-1.0 154,-2.7 162,-0.1 -1,-0.4 -0.992 65.9-179.8-148.8 145.5 36.6 31.6 44.0 8 8 A I E +A 160 0A 3 318,-0.4 2,-0.3 -2,-0.3 152,-0.2 -0.994 6.4 162.7-150.7 139.1 32.8 31.6 44.4 9 9 A S E -A 159 0A 1 150,-2.3 150,-3.3 -2,-0.3 2,-0.3 -0.990 19.7-144.1-153.8 156.8 30.2 34.0 45.7 10 10 A F E -A 158 0A 2 -2,-0.3 2,-0.4 148,-0.3 148,-0.2 -0.875 6.6-162.0-123.9 158.4 26.5 34.7 45.6 11 11 A F E -A 157 0A 17 146,-2.6 146,-2.4 -2,-0.3 47,-0.1 -0.997 6.7-178.0-138.9 139.9 24.4 37.9 45.6 12 12 A V - 0 0 2 -2,-0.4 144,-0.2 144,-0.2 -2,-0.0 -0.944 38.9 -89.8-132.5 154.6 20.7 38.3 46.4 13 13 A P - 0 0 0 0, 0.0 31,-0.1 0, 0.0 32,-0.1 -0.137 40.9-107.9 -59.8 161.6 18.6 41.5 46.3 14 14 A P S S+ 0 0 40 0, 0.0 326,-2.8 0, 0.0 2,-0.3 0.140 92.9 75.3 -80.7 24.3 18.4 43.6 49.5 15 15 A Y E +Tu 44 340B 58 29,-0.6 29,-1.6 324,-0.2 2,-0.3 -0.936 48.6 160.7-134.4 156.7 14.8 42.6 50.1 16 16 A Y E -Tu 43 341B 34 324,-1.5 326,-3.0 -2,-0.3 2,-0.4 -0.980 24.8-138.4-165.2 162.5 12.9 39.6 51.4 17 17 A I E -T 42 0B 0 25,-1.4 25,-2.3 -2,-0.3 2,-0.2 -0.987 29.4-113.4-130.9 139.9 9.5 38.6 52.8 18 18 A D E > -T 41 0B 38 324,-0.4 4,-2.1 -2,-0.4 23,-0.2 -0.525 16.2-136.3 -73.8 137.9 9.0 36.1 55.6 19 19 A M H > S+ 0 0 0 21,-2.9 4,-2.3 1,-0.2 5,-0.1 0.766 105.3 56.3 -67.0 -25.9 7.3 32.9 54.8 20 20 A T H > S+ 0 0 43 20,-0.4 4,-2.3 2,-0.2 -1,-0.2 0.929 108.8 48.4 -69.2 -42.3 5.1 33.0 57.9 21 21 A A H > S+ 0 0 22 1,-0.2 4,-2.0 2,-0.2 -2,-0.2 0.903 112.1 48.3 -62.5 -41.9 3.9 36.4 56.7 22 22 A L H X S+ 0 0 0 -4,-2.1 4,-2.2 2,-0.2 -1,-0.2 0.914 109.4 52.9 -65.2 -43.0 3.3 35.1 53.2 23 23 A A H <>S+ 0 0 0 -4,-2.3 5,-2.3 1,-0.2 -2,-0.2 0.938 110.0 47.6 -58.0 -47.1 1.4 32.1 54.5 24 24 A E H ><5S+ 0 0 117 -4,-2.3 3,-1.4 1,-0.2 -1,-0.2 0.896 111.1 51.1 -62.3 -39.8 -0.9 34.4 56.6 25 25 A A H 3<5S+ 0 0 35 -4,-2.0 -1,-0.2 1,-0.3 -2,-0.2 0.847 111.0 49.1 -65.5 -32.9 -1.5 36.6 53.6 26 26 A R T 3<5S- 0 0 40 -4,-2.2 -1,-0.3 -5,-0.1 -2,-0.2 0.202 113.7-119.9 -91.5 15.1 -2.4 33.5 51.5 27 27 A N T < 5S+ 0 0 151 -3,-1.4 2,-0.3 1,-0.2 -3,-0.2 0.837 72.7 120.9 49.4 42.8 -4.8 32.3 54.2 28 28 A V S - 0 0 118 -2,-0.3 3,-2.7 1,-0.2 2,-0.6 -0.349 47.1-125.8 -58.5 121.0 -1.3 27.5 57.8 30 30 A P T 3 S+ 0 0 50 0, 0.0 -1,-0.2 0, 0.0 4,-0.2 0.345 105.3 51.0 -49.4 9.4 1.7 29.7 58.6 31 31 A G T 3>>S+ 0 0 16 -2,-0.6 4,-2.6 2,-0.1 5,-0.8 0.480 73.5 89.1-130.6 -5.1 3.8 26.6 58.4 32 32 A K I <4>S+ 0 0 124 -3,-2.7 5,-1.1 1,-0.2 6,-0.2 0.662 98.9 47.6 -70.3 -9.1 3.1 24.7 55.2 33 33 A F I 4>S+ 0 0 12 -4,-0.4 6,-2.8 3,-0.2 5,-1.1 0.835 111.9 47.1 -93.4 -39.7 5.9 26.8 53.8 34 34 A H I 45S+ 0 0 42 4,-0.2 -2,-0.2 -4,-0.2 -3,-0.1 0.869 134.8 12.8 -68.5 -37.4 8.4 26.2 56.7 35 35 A I I <5S+ 0 0 128 -4,-2.6 -3,-0.2 3,-0.1 -2,-0.1 0.754 124.8 55.4-110.3 -35.6 7.8 22.5 56.7 36 36 A G I - 0 0 13 0, 0.0 3,-1.9 0, 0.0 305,-0.1 -0.350 40.3-100.2 -79.4 164.6 12.3 45.7 42.3 47 47 A I T 3 S+ 0 0 33 1,-0.3 308,-0.0 303,-0.2 324,-0.0 0.640 117.6 73.1 -61.7 -12.8 12.1 46.2 38.5 48 48 A S T 3 S+ 0 0 10 316,-0.1 323,-3.4 322,-0.1 2,-0.4 0.409 90.3 67.9 -82.5 2.7 15.3 48.3 38.8 49 49 A Q < + 0 0 3 -3,-1.9 2,-0.2 321,-0.2 321,-0.1 -0.987 60.5 161.8-128.4 127.1 17.4 45.1 39.3 50 50 A D > - 0 0 7 -2,-0.4 4,-2.1 90,-0.0 5,-0.2 -0.612 57.5 -73.8-128.4-170.9 17.9 42.4 36.7 51 51 A I H > S+ 0 0 2 29,-0.4 4,-2.8 1,-0.2 5,-0.2 0.814 129.9 53.5 -60.0 -29.7 20.3 39.5 36.0 52 52 A V H > S+ 0 0 2 2,-0.2 4,-3.1 1,-0.2 5,-0.3 0.927 106.1 53.4 -69.7 -43.2 23.1 42.0 35.1 53 53 A T H > S+ 0 0 0 1,-0.2 4,-1.9 2,-0.2 -2,-0.2 0.940 116.1 38.7 -54.4 -49.6 22.6 43.7 38.4 54 54 A F H X S+ 0 0 0 -4,-2.1 4,-2.5 2,-0.2 5,-0.2 0.912 115.7 50.9 -69.7 -44.1 23.0 40.5 40.3 55 55 A A H X S+ 0 0 3 -4,-2.8 4,-2.4 -5,-0.2 5,-0.2 0.918 111.2 49.5 -59.7 -44.5 25.7 39.0 38.1 56 56 A A H X S+ 0 0 0 -4,-3.1 4,-2.4 2,-0.2 -1,-0.2 0.918 112.0 46.8 -62.7 -45.8 27.8 42.2 38.4 57 57 A N H X S+ 0 0 22 -4,-1.9 4,-1.3 -5,-0.3 -2,-0.2 0.924 113.9 47.4 -63.9 -44.1 27.5 42.4 42.2 58 58 A A H < S+ 0 0 0 -4,-2.5 4,-0.4 1,-0.2 3,-0.2 0.923 115.2 45.5 -63.6 -44.0 28.4 38.7 42.7 59 59 A A H >X S+ 0 0 0 -4,-2.4 3,-1.7 -5,-0.2 4,-1.4 0.879 105.8 59.5 -67.6 -38.9 31.4 38.9 40.3 60 60 A E H 3< S+ 0 0 71 -4,-2.4 -1,-0.2 1,-0.3 -2,-0.2 0.852 96.6 64.2 -58.7 -32.9 32.7 42.1 41.9 61 61 A A T 3< S+ 0 0 39 -4,-1.3 -1,-0.3 -3,-0.2 -2,-0.2 0.712 115.0 27.6 -64.2 -20.7 32.9 40.2 45.2 62 62 A I T <4 S+ 0 0 6 -3,-1.7 2,-0.5 -4,-0.4 -1,-0.2 0.528 94.5 100.4-121.6 -6.1 35.6 37.9 43.8 63 63 A L < - 0 0 19 -4,-1.4 2,-0.2 -3,-0.2 -4,-0.0 -0.723 42.8-173.9 -94.3 128.7 37.5 39.6 41.0 64 64 A T > - 0 0 51 -2,-0.5 4,-2.0 1,-0.1 5,-0.1 -0.538 43.9-100.2-102.7 174.1 40.9 41.2 41.5 65 65 A K H > S+ 0 0 96 1,-0.2 4,-1.0 2,-0.2 5,-0.1 0.897 124.7 53.1 -62.4 -38.7 42.8 43.3 38.9 66 66 A E H >> S+ 0 0 122 1,-0.2 4,-1.5 2,-0.2 3,-0.5 0.890 106.4 51.8 -64.4 -41.0 44.9 40.2 38.1 67 67 A D H 3> S+ 0 0 4 1,-0.2 4,-2.0 2,-0.2 3,-0.5 0.938 104.9 56.5 -60.7 -46.5 41.8 38.0 37.5 68 68 A K H 3< S+ 0 0 51 -4,-2.0 31,-2.9 1,-0.3 -1,-0.2 0.754 109.5 46.3 -57.4 -26.4 40.4 40.6 35.1 69 69 A E H << S+ 0 0 118 -4,-1.0 -1,-0.3 -3,-0.5 -2,-0.2 0.761 114.9 46.3 -86.6 -27.4 43.6 40.4 33.0 70 70 A A H < S+ 0 0 20 -4,-1.5 62,-2.1 -3,-0.5 2,-0.4 0.649 88.9 95.3 -89.9 -19.1 43.7 36.6 33.0 71 71 A I E < +c 132 0A 0 -4,-2.0 62,-0.2 60,-0.2 28,-0.2 -0.629 37.9 165.7 -76.9 124.0 40.0 36.0 32.1 72 72 A D E + 0 0 17 60,-1.7 31,-2.0 -2,-0.4 2,-0.3 0.172 63.7 48.9-123.0 16.6 39.5 35.5 28.4 73 73 A M E -cd 133 103A 0 59,-0.5 61,-2.1 29,-0.3 2,-0.5 -0.933 58.9-168.8-156.7 130.6 36.0 34.0 28.5 74 74 A V E -cd 134 104A 0 29,-2.4 31,-2.0 -2,-0.3 2,-0.4 -0.988 11.0-175.7-125.0 124.8 32.8 35.3 30.3 75 75 A I E -cd 135 105A 0 59,-2.9 61,-2.7 -2,-0.5 2,-0.5 -0.976 11.0-168.0-127.4 133.6 29.8 33.1 30.5 76 76 A V E -cd 136 106A 2 29,-1.9 31,-2.7 -2,-0.4 2,-0.5 -0.983 7.0-161.1-119.7 123.0 26.3 33.8 31.9 77 77 A G E +cd 137 107A 0 59,-2.4 61,-2.2 -2,-0.5 2,-0.3 -0.912 33.4 136.7-102.5 126.8 23.9 30.9 32.4 78 78 A T - 0 0 1 29,-2.0 31,-0.3 -2,-0.5 32,-0.2 -0.995 50.0-161.0-164.0 160.9 20.3 32.1 32.8 79 79 A E S S+ 0 0 2 59,-0.4 60,-0.1 -2,-0.3 32,-0.1 0.046 89.7 74.0-131.4 19.8 16.7 31.6 31.8 80 80 A S S S+ 0 0 18 58,-0.4 -29,-0.4 30,-0.1 389,-0.1 -0.252 70.4 167.8-124.8 40.8 15.8 35.1 32.8 81 81 A S - 0 0 9 387,-0.3 3,-0.1 1,-0.1 6,-0.1 -0.082 31.7-157.6 -57.9 154.9 17.3 36.9 29.7 82 82 A I S S+ 0 0 31 1,-0.2 491,-1.4 4,-0.2 2,-0.3 0.414 78.5 40.6-112.6 -4.2 16.6 40.5 28.9 83 83 A D B -V 572 0C 11 489,-0.2 -1,-0.2 3,-0.2 5,-0.1 -0.995 63.0-147.8-145.5 141.9 17.5 40.3 25.2 84 84 A E S S+ 0 0 1 487,-3.2 381,-0.3 -2,-0.3 409,-0.1 0.632 100.5 19.0 -82.0 -15.4 16.9 37.6 22.6 85 85 A S S S+ 0 0 0 486,-0.4 409,-2.6 1,-0.2 2,-0.4 0.746 106.4 73.0-119.3 -56.7 20.1 38.4 20.8 86 86 A K S S- 0 0 4 407,-0.2 -4,-0.2 1,-0.1 -1,-0.2 -0.533 79.4-126.6 -72.5 119.8 22.7 40.2 22.9 87 87 A A >> - 0 0 0 -2,-0.4 3,-1.5 17,-0.2 4,-0.6 -0.411 6.9-135.4 -66.4 137.4 24.3 38.0 25.5 88 88 A A H 3> S+ 0 0 5 1,-0.3 4,-1.9 2,-0.2 3,-0.4 0.784 102.3 72.6 -63.2 -24.2 24.0 39.4 29.1 89 89 A A H 3> S+ 0 0 0 1,-0.2 4,-2.4 2,-0.2 -1,-0.3 0.761 86.8 62.5 -61.8 -26.8 27.7 38.3 29.4 90 90 A V H <> S+ 0 0 0 -3,-1.5 4,-1.4 2,-0.2 -1,-0.2 0.925 106.6 42.6 -65.9 -43.7 28.7 41.2 27.1 91 91 A V H X S+ 0 0 4 -4,-0.6 4,-2.7 -3,-0.4 5,-0.2 0.886 113.5 53.0 -68.8 -39.2 27.5 43.8 29.5 92 92 A L H X S+ 0 0 1 -4,-1.9 4,-2.5 1,-0.2 6,-0.2 0.919 105.0 55.5 -62.0 -42.5 28.9 41.9 32.5 93 93 A H H <>S+ 0 0 10 -4,-2.4 5,-1.7 2,-0.2 4,-0.3 0.877 111.3 44.6 -57.3 -40.4 32.3 41.9 30.7 94 94 A R H ><5S+ 0 0 105 -4,-1.4 3,-1.9 2,-0.2 -2,-0.2 0.971 112.8 48.9 -68.7 -55.0 32.2 45.7 30.5 95 95 A L H 3<5S+ 0 0 15 -4,-2.7 -2,-0.2 1,-0.3 -1,-0.2 0.830 111.4 50.2 -55.4 -35.4 31.0 46.3 34.0 96 96 A M T 3<5S- 0 0 2 -4,-2.5 -1,-0.3 -5,-0.2 -2,-0.2 0.500 106.1-127.9 -83.7 -2.7 33.7 44.0 35.5 97 97 A G T < 5 + 0 0 44 -3,-1.9 -3,-0.2 -4,-0.3 -2,-0.1 0.824 43.8 173.9 61.3 32.8 36.5 45.7 33.5 98 98 A I < - 0 0 8 -5,-1.7 -29,-0.2 -6,-0.2 -1,-0.2 -0.406 43.1 -85.7 -71.7 148.2 37.7 42.4 32.1 99 99 A Q - 0 0 26 -31,-2.9 -1,-0.1 -28,-0.2 464,-0.1 -0.211 39.5-119.9 -54.6 143.5 40.4 42.6 29.4 100 100 A P S S+ 0 0 66 0, 0.0 463,-2.2 0, 0.0 2,-2.2 0.772 95.2 77.7 -57.1 -36.9 39.1 43.1 25.8 101 101 A F S S+ 0 0 43 461,-0.2 2,-0.3 -30,-0.0 461,-0.3 -0.438 75.0 103.8 -82.8 72.8 40.4 40.0 24.1 102 102 A A - 0 0 0 -2,-2.2 2,-0.4 458,-0.1 -29,-0.3 -0.962 67.2-122.1-144.7 156.0 37.8 37.5 25.5 103 103 A R E -d 73 0A 7 -31,-2.0 -29,-2.4 -2,-0.3 2,-0.4 -0.852 28.7-170.0-102.7 141.3 34.8 35.8 24.2 104 104 A S E +d 74 0A 0 -2,-0.4 2,-0.3 -31,-0.2 -29,-0.2 -0.995 14.6 148.7-133.4 137.4 31.5 36.3 26.0 105 105 A F E -d 75 0A 0 -31,-2.0 -29,-1.9 -2,-0.4 2,-0.4 -0.985 38.1-113.9-161.0 167.3 28.1 34.6 25.6 106 106 A E E -dE 76 492A 1 386,-2.6 386,-3.2 -2,-0.3 2,-0.5 -0.847 21.6-151.2-108.5 141.3 25.0 33.4 27.3 107 107 A I E -dE 77 491A 0 -31,-2.7 -29,-2.0 -2,-0.4 2,-0.5 -0.956 11.4-164.9-114.6 133.5 24.0 29.8 27.9 108 108 A K E + E 0 490A 1 382,-3.1 382,-2.5 -2,-0.5 -29,-0.1 -0.966 38.6 118.5-125.3 126.7 20.4 28.7 28.0 109 109 A E S > S- 0 0 0 1,-0.5 3,-2.3 -2,-0.5 4,-0.4 -0.192 75.7 -96.7-177.8 65.3 18.9 25.5 29.3 110 110 A A G > S- 0 0 0 359,-2.7 3,-1.0 1,-0.3 -1,-0.5 -0.123 95.9 -14.6 51.0-136.6 16.7 26.2 32.2 111 111 A X G 3 S+ 0 0 13 1,-0.2 195,-0.3 166,-0.1 -1,-0.3 0.338 132.7 68.6 -78.9 7.9 18.3 25.8 35.6 112 112 A Y G X> + 0 0 0 -3,-2.3 4,-1.8 196,-0.2 3,-0.7 0.594 69.0 95.8-100.3 -14.0 21.2 23.8 34.0 113 113 A G H <> S+ 0 0 0 -3,-1.0 4,-1.9 -4,-0.4 -1,-0.1 0.821 82.9 47.8 -45.0 -49.9 22.8 26.7 32.1 114 114 A A H 3> S+ 0 0 0 1,-0.2 4,-2.5 2,-0.2 -1,-0.2 0.841 107.7 56.7 -66.3 -33.3 25.5 27.7 34.6 115 115 A T H <> S+ 0 0 1 -3,-0.7 4,-2.4 2,-0.2 5,-0.2 0.918 106.0 50.0 -64.3 -42.0 26.6 24.0 35.0 116 116 A A H X S+ 0 0 0 -4,-1.8 4,-2.4 1,-0.2 5,-0.3 0.933 111.3 50.6 -60.1 -43.8 27.2 23.8 31.2 117 117 A G H X S+ 0 0 0 -4,-1.9 4,-2.2 -5,-0.2 -2,-0.2 0.900 108.7 51.3 -60.5 -40.8 29.2 27.0 31.5 118 118 A L H X S+ 0 0 1 -4,-2.5 4,-2.4 2,-0.2 -1,-0.2 0.921 112.0 45.4 -63.9 -44.0 31.2 25.6 34.4 119 119 A Q H X S+ 0 0 1 -4,-2.4 4,-2.1 2,-0.2 -2,-0.2 0.899 113.8 48.0 -67.4 -41.5 32.1 22.4 32.5 120 120 A L H X S+ 0 0 1 -4,-2.4 4,-2.0 -5,-0.2 -1,-0.2 0.874 112.0 51.0 -66.7 -35.7 33.0 24.2 29.3 121 121 A A H X S+ 0 0 0 -4,-2.2 4,-2.6 -5,-0.3 5,-0.3 0.921 106.4 55.1 -66.3 -43.1 35.1 26.6 31.4 122 122 A K H X S+ 0 0 7 -4,-2.4 4,-2.2 1,-0.2 -2,-0.2 0.929 109.2 46.6 -54.7 -48.6 36.9 23.7 33.0 123 123 A N H X S+ 0 0 6 -4,-2.1 4,-1.7 2,-0.2 -1,-0.2 0.892 110.5 53.5 -61.7 -41.3 37.9 22.3 29.6 124 124 A H H X S+ 0 0 5 -4,-2.0 4,-1.5 1,-0.2 3,-0.2 0.943 112.4 42.6 -58.9 -51.3 39.0 25.7 28.4 125 125 A V H < S+ 0 0 0 -4,-2.6 -1,-0.2 1,-0.2 -2,-0.2 0.836 107.6 61.2 -67.0 -32.5 41.4 26.2 31.4 126 126 A A H < S+ 0 0 43 -4,-2.2 -1,-0.2 -5,-0.3 -2,-0.2 0.906 113.6 36.8 -60.1 -38.9 42.5 22.6 31.2 127 127 A L H < S+ 0 0 60 -4,-1.7 -1,-0.2 1,-0.2 -2,-0.2 0.671 130.8 31.7 -86.1 -21.0 43.8 23.4 27.7 128 128 A H S >< S+ 0 0 59 -4,-1.5 3,-2.7 -5,-0.2 -1,-0.2 -0.562 70.6 174.9-136.3 68.7 45.0 27.0 28.6 129 129 A P T 3 S+ 0 0 42 0, 0.0 35,-0.5 0, 0.0 -4,-0.1 0.551 75.8 62.8 -53.5 -12.5 46.0 26.7 32.3 130 130 A D T 3 S+ 0 0 141 33,-0.1 2,-0.2 -3,-0.1 -5,-0.1 0.575 95.8 74.2 -90.9 -9.5 47.2 30.3 32.3 131 131 A K < - 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0 0 1 -2,-0.4 144,-0.2 144,-0.2 -2,-0.0 -0.914 38.6 -89.6-131.6 157.0 17.3 26.5 4.0 397 13 B P - 0 0 0 0, 0.0 31,-0.1 0, 0.0 32,-0.1 -0.199 41.2-108.8 -61.8 161.5 13.4 26.6 3.6 398 14 B P S S+ 0 0 42 0, 0.0 326,-3.2 0, 0.0 2,-0.3 0.241 91.7 76.9 -79.4 18.3 12.0 25.6 0.2 399 15 B Y E +Ab 428 724G 62 29,-0.7 29,-1.9 324,-0.2 2,-0.3 -0.911 48.7 160.1-129.4 155.6 11.0 29.2 -0.7 400 16 B Y E -Ab 427 725G 37 324,-1.5 326,-3.3 -2,-0.3 2,-0.4 -0.972 24.8-135.5-161.3 166.1 12.7 32.4 -2.0 401 17 B I E -A 426 0G 0 25,-1.2 25,-2.2 -2,-0.3 2,-0.4 -0.978 28.6-112.2-131.1 146.2 12.2 35.7 -3.7 402 18 B D E > -A 425 0G 54 324,-0.4 4,-1.8 -2,-0.4 3,-0.4 -0.627 20.6-139.8 -75.5 128.3 14.2 37.3 -6.5 403 19 B M H > S+ 0 0 0 21,-2.6 4,-2.2 -2,-0.4 -1,-0.1 0.763 102.5 60.3 -62.9 -23.7 15.9 40.4 -5.1 404 20 B T H > S+ 0 0 40 20,-0.4 4,-2.4 2,-0.2 -1,-0.2 0.931 105.0 48.7 -67.1 -43.7 15.1 42.3 -8.4 405 21 B A H > S+ 0 0 29 -3,-0.4 4,-2.3 1,-0.2 -2,-0.2 0.896 110.9 50.2 -61.9 -41.5 11.4 41.7 -7.7 406 22 B L H X S+ 0 0 0 -4,-1.8 4,-2.0 2,-0.2 -1,-0.2 0.915 109.5 51.5 -63.7 -42.5 11.8 43.0 -4.1 407 23 B A H <>S+ 0 0 0 -4,-2.2 5,-2.8 1,-0.2 4,-0.3 0.931 110.4 48.1 -59.6 -47.8 13.6 46.1 -5.4 408 24 B E H ><5S+ 0 0 126 -4,-2.4 3,-0.9 1,-0.2 -1,-0.2 0.899 112.0 49.2 -61.3 -41.4 10.9 46.9 -7.8 409 25 B A H 3<5S+ 0 0 40 -4,-2.3 -1,-0.2 1,-0.2 -2,-0.2 0.821 115.4 44.4 -68.1 -29.6 8.2 46.4 -5.2 410 26 B R T 3<5S- 0 0 38 -4,-2.0 -1,-0.2 -5,-0.2 -2,-0.2 0.348 113.1-119.8 -94.9 4.7 10.1 48.7 -2.8 411 27 B N T < 5 + 0 0 152 -3,-0.9 2,-0.3 -4,-0.3 -3,-0.2 0.928 69.1 134.1 55.0 50.2 10.8 51.2 -5.6 412 28 B V < - 0 0 38 -5,-2.8 -1,-0.2 -6,-0.1 -2,-0.1 -0.929 67.9 -95.6-126.0 148.1 14.6 50.8 -5.2 413 29 B D >> - 0 0 97 -2,-0.3 3,-1.4 1,-0.2 4,-0.7 -0.425 31.0-133.9 -61.4 134.1 17.2 50.3 -8.0 414 30 B P H >> S+ 0 0 38 0, 0.0 4,-2.5 0, 0.0 3,-0.9 0.849 104.8 66.4 -59.1 -29.9 17.7 46.6 -8.4 415 31 B G H 3>>S+ 0 0 25 1,-0.3 5,-2.5 2,-0.2 4,-2.2 0.774 88.0 66.3 -61.1 -27.0 21.4 47.4 -8.4 416 32 B K H <4>S+ 0 0 112 -3,-1.4 5,-1.7 3,-0.2 -1,-0.3 0.881 112.7 32.9 -61.7 -37.8 21.2 48.5 -4.8 417 33 B F H <<>S+ 0 0 12 -3,-0.9 6,-2.5 -4,-0.7 5,-1.6 0.943 124.0 41.2 -82.7 -55.3 20.4 45.0 -3.8 418 34 B H H <5S+ 0 0 42 -4,-2.5 -3,-0.2 4,-0.2 -2,-0.2 0.886 137.7 11.7 -62.0 -42.0 22.4 42.9 -6.3 419 35 B I T <5S+ 0 0 111 -4,-2.2 -3,-0.2 -5,-0.3 -2,-0.1 0.847 127.5 49.5-104.6 -52.5 25.5 45.1 -6.2 420 36 B G T - 0 0 14 0, 0.0 3,-2.0 0, 0.0 305,-0.1 -0.406 38.0-102.3 -81.2 163.3 6.4 29.9 6.6 431 47 B I T 3 S+ 0 0 33 1,-0.3 304,-0.0 303,-0.2 324,-0.0 0.596 116.7 73.2 -62.7 -10.8 5.4 30.0 10.3 432 48 B S T 3 S+ 0 0 11 316,-0.1 323,-3.7 322,-0.1 2,-0.4 0.443 90.6 67.0 -83.3 0.0 5.2 26.2 10.2 433 49 B Q < + 0 0 3 -3,-2.0 2,-0.2 321,-0.2 321,-0.1 -0.985 62.5 165.4-125.1 124.5 9.0 26.0 10.1 434 50 B D > - 0 0 5 -2,-0.4 4,-2.1 90,-0.0 5,-0.2 -0.564 56.5 -76.0-123.3-170.9 11.2 27.1 13.0 435 51 B I H > S+ 0 0 3 29,-0.4 4,-2.9 1,-0.2 5,-0.2 0.815 130.3 54.8 -60.5 -29.1 14.8 26.7 14.1 436 52 B V H > S+ 0 0 2 2,-0.2 4,-3.2 1,-0.2 5,-0.3 0.941 105.7 52.6 -67.7 -45.5 14.1 23.1 15.2 437 53 B T H > S+ 0 0 0 1,-0.2 4,-1.9 2,-0.2 -2,-0.2 0.935 116.0 39.8 -52.4 -51.2 12.8 22.4 11.7 438 54 B F H X S+ 0 0 0 -4,-2.1 4,-2.3 2,-0.2 -2,-0.2 0.908 115.8 49.6 -68.3 -43.6 16.0 23.8 10.1 439 55 B A H X S+ 0 0 3 -4,-2.9 4,-2.7 -5,-0.2 5,-0.2 0.903 111.3 50.1 -63.2 -41.6 18.4 22.3 12.7 440 56 B A H X S+ 0 0 0 -4,-3.2 4,-2.3 2,-0.2 -1,-0.2 0.909 112.5 45.5 -64.2 -44.7 16.8 18.8 12.4 441 57 B N H X S+ 0 0 24 -4,-1.9 4,-1.0 -5,-0.3 -1,-0.2 0.907 114.7 48.5 -66.8 -39.8 17.0 18.8 8.6 442 58 B A H >< S+ 0 0 1 -4,-2.3 3,-0.6 1,-0.2 4,-0.4 0.950 115.0 43.9 -64.7 -48.9 20.6 20.1 8.6 443 59 B A H >X S+ 0 0 0 -4,-2.7 3,-1.6 1,-0.2 4,-1.2 0.871 106.3 61.0 -64.8 -38.1 21.8 17.6 11.2 444 60 B E H 3< S+ 0 0 67 -4,-2.3 -1,-0.2 1,-0.3 -2,-0.2 0.804 95.3 63.9 -61.0 -27.2 20.0 14.7 9.6 445 61 B A T << S+ 0 0 39 -4,-1.0 -1,-0.3 -3,-0.6 -2,-0.2 0.697 115.2 27.8 -70.6 -18.3 22.0 15.2 6.4 446 62 B I T <4 S+ 0 0 6 -3,-1.6 2,-0.5 -4,-0.4 -2,-0.2 0.465 94.1 101.4-124.0 -0.8 25.3 14.3 8.2 447 63 B L < - 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