==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=21-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER LYASE 10-MAR-05 1Z2Z . COMPND 2 MOLECULE: PROBABLE TRNA PSEUDOURIDINE SYNTHASE D; . SOURCE 2 ORGANISM_SCIENTIFIC: METHANOSARCINA MAZEI; . AUTHOR F.FOROUHAR,W.YONG,M.CIANO,T.B.ACTON,G.T.MONTELIONE,J.F.HUNT, . 874 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 40830.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 588 67.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 8 0.9 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 136 15.6 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 0.2 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 . 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 . 68 7.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 108 12.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 229 26.2 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 4 1 0 2 3 3 2 1 5 2 0 0 0 0 2 0 1 0 0 0 0 1 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 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 0 0 0 0 PARALLEL BRIDGES PER LADDER . 9 4 5 2 1 1 1 2 3 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 1 0 0 0 0 0 0 1 1 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 X 0 0 151 0, 0.0 2,-0.4 0, 0.0 19,-0.0 0.000 360.0 360.0 360.0-166.6 4.9 58.2 24.4 2 2 A E - 0 0 158 429,-0.1 12,-0.1 12,-0.0 11,-0.0 -0.979 360.0-176.5-126.0 130.3 3.4 60.0 27.5 3 3 A V - 0 0 18 -2,-0.4 5,-0.1 10,-0.1 430,-0.0 -0.982 34.4-102.1-126.9 135.1 2.5 63.7 27.9 4 4 A P >> - 0 0 23 0, 0.0 4,-1.5 0, 0.0 3,-0.8 -0.185 23.4-127.4 -56.3 140.5 1.2 65.4 31.1 5 5 A E H 3> S+ 0 0 113 1,-0.2 4,-2.2 2,-0.2 5,-0.2 0.862 107.5 68.0 -54.5 -37.5 -2.4 66.1 31.3 6 6 A I H 34 S+ 0 0 46 1,-0.3 -1,-0.2 2,-0.2 427,-0.0 0.890 105.7 39.4 -51.1 -44.4 -1.6 69.7 32.1 7 7 A E H X4>S+ 0 0 7 -3,-0.8 3,-0.9 1,-0.2 5,-0.8 0.756 112.2 55.7 -79.1 -25.7 -0.3 70.1 28.5 8 8 A K H ><5S+ 0 0 86 -4,-1.5 3,-1.2 1,-0.2 -2,-0.2 0.792 97.6 65.2 -76.9 -23.7 -3.0 68.1 26.9 9 9 A Q T 3<5S+ 0 0 102 -4,-2.2 -1,-0.2 1,-0.3 -2,-0.2 0.449 104.9 45.8 -76.3 -0.6 -5.6 70.3 28.5 10 10 A I T < 5S- 0 0 1 -3,-0.9 2,-0.6 2,-0.4 -1,-0.3 -0.141 126.6 -91.6-132.1 35.5 -4.3 73.2 26.4 11 11 A G T < 5S+ 0 0 6 -3,-1.2 -3,-0.1 1,-0.2 272,-0.1 -0.133 92.1 111.3 87.4 -41.0 -4.0 71.5 23.0 12 12 A I < + 0 0 3 -5,-0.8 -2,-0.4 -2,-0.6 -1,-0.2 -0.409 26.7 153.9 -67.4 146.1 -0.5 70.2 23.1 13 13 A N + 0 0 53 266,-0.1 2,-0.3 -3,-0.1 -1,-0.1 0.174 55.5 16.7-162.6 24.7 -0.3 66.4 23.3 14 14 A L S S- 0 0 25 -7,-0.1 2,-0.3 -12,-0.1 3,-0.0 -0.881 70.3 -96.9-169.6-158.2 3.0 65.2 21.8 15 15 A Y - 0 0 21 -2,-0.3 151,-0.0 1,-0.1 413,-0.0 -0.980 14.4-139.1-149.7 130.9 6.5 66.1 20.7 16 16 A S S S+ 0 0 19 -2,-0.3 2,-0.4 2,-0.1 -1,-0.1 0.771 96.4 64.4 -60.5 -22.8 7.9 67.0 17.2 17 17 A T S S- 0 0 3 1,-0.1 139,-0.1 2,-0.1 -2,-0.0 -0.806 70.4-154.7-103.3 144.0 10.9 64.8 18.3 18 18 A D + 0 0 113 -2,-0.4 -1,-0.1 2,-0.0 138,-0.1 0.226 57.3 120.5 -99.0 12.3 10.6 61.1 19.0 19 19 A T S S- 0 0 6 409,-0.1 2,-0.2 1,-0.1 -2,-0.1 -0.275 72.4 -91.3 -71.9 163.9 13.6 61.1 21.3 20 20 A T - 0 0 84 1,-0.1 2,-0.6 2,-0.0 -1,-0.1 -0.494 46.5 -92.9 -80.8 146.3 13.3 60.0 25.0 21 21 A G - 0 0 16 1,-0.2 409,-0.2 -2,-0.2 410,-0.1 -0.441 28.7-153.8 -62.3 106.9 12.6 62.5 27.7 22 22 A L - 0 0 2 407,-1.2 121,-0.2 -2,-0.6 408,-0.2 0.768 30.9-174.6 -51.5 -29.4 15.9 63.7 29.0 23 23 A G + 0 0 9 407,-1.5 -1,-0.2 119,-0.1 119,-0.1 -0.231 25.8 118.0 63.2-154.8 14.1 64.4 32.3 24 24 A G - 0 0 14 117,-0.3 2,-0.3 -3,-0.1 117,-0.2 -0.426 58.8 -81.0 92.3-168.7 16.1 66.1 35.1 25 25 A Q B -A 140 0A 66 115,-2.9 115,-2.5 412,-0.1 2,-0.3 -0.907 29.0-144.2-137.8 163.9 15.5 69.4 36.8 26 26 A L S S+ 0 0 19 410,-0.4 113,-0.1 -2,-0.3 7,-0.1 -0.822 71.3 30.5-127.9 166.4 16.3 73.1 36.2 27 27 A R + 0 0 61 111,-0.4 3,-0.2 5,-0.3 -1,-0.2 0.839 66.8 140.6 58.9 31.7 17.2 76.2 38.2 28 28 A Q S S+ 0 0 46 110,-0.3 2,-0.4 1,-0.3 -1,-0.1 0.879 76.3 22.2 -71.7 -33.7 19.0 74.0 40.7 29 29 A E S > S- 0 0 79 1,-0.1 3,-5.5 59,-0.1 -1,-0.3 -0.996 84.4-121.2-136.0 128.6 21.7 76.7 40.9 30 30 A I G > S+ 0 0 8 -2,-0.4 3,-1.5 1,-0.3 60,-0.6 0.835 116.0 54.1 -31.9 -55.1 21.3 80.4 40.0 31 31 A E G 3 S+ 0 0 80 1,-0.3 -1,-0.3 58,-0.2 3,-0.3 0.551 87.1 83.9 -63.7 -2.1 24.0 80.0 37.4 32 32 A D G < S+ 0 0 7 -3,-5.5 106,-2.2 1,-0.2 -5,-0.3 0.474 92.9 47.3 -79.6 1.7 22.1 77.1 35.8 33 33 A F E < S+B 137 0A 9 -3,-1.5 57,-1.6 -4,-0.3 2,-0.5 -0.701 71.8 177.1-143.0 86.6 20.0 79.6 33.9 34 34 A I E -Bc 136 90A 35 102,-2.4 102,-1.5 -3,-0.3 2,-0.5 -0.816 2.5-179.0 -98.7 126.2 22.0 82.2 32.1 35 35 A V E -Bc 135 91A 5 55,-1.9 57,-1.8 -2,-0.5 2,-0.6 -0.949 1.6-176.8-126.4 111.0 20.1 84.7 30.0 36 36 A K E -Bc 134 92A 112 98,-2.4 98,-3.1 -2,-0.5 57,-0.2 -0.934 22.4-132.1-112.9 118.3 22.1 87.4 28.2 37 37 A E E -B 133 0A 17 55,-2.2 2,-0.6 -2,-0.6 96,-0.3 -0.251 7.0-143.5 -67.2 147.3 20.1 90.0 26.2 38 38 A I E - 0 0 2 94,-2.7 93,-2.3 56,-0.0 94,-0.5 -0.961 22.2-141.1-114.0 117.4 21.0 91.0 22.6 39 39 A T E -B 130 0A 9 -2,-0.6 91,-0.2 91,-0.2 470,-0.1 -0.346 20.8-169.7 -78.4 155.2 20.4 94.7 21.9 40 40 A N + 0 0 37 89,-0.7 509,-0.3 91,-0.1 2,-0.3 0.356 67.5 73.4-119.2 0.0 19.0 96.3 18.8 41 41 A R - 0 0 10 88,-0.4 2,-0.3 507,-0.1 -2,-0.1 -0.778 63.1-146.0-117.6 162.3 19.8 99.9 19.7 42 42 A E - 0 0 26 -2,-0.3 2,-0.3 454,-0.1 77,-0.0 -0.907 11.9-153.6-122.0 149.0 22.9 102.1 19.9 43 43 A E - 0 0 14 -2,-0.3 78,-0.2 75,-0.1 2,-0.1 -0.770 4.7-156.9-118.5 166.6 23.6 104.9 22.4 44 44 A G B -D 120 0A 21 76,-2.7 76,-1.9 2,-0.4 -1,-0.1 -0.067 37.5 -89.3-116.7-142.2 25.8 108.0 22.2 45 45 A E S S+ 0 0 157 74,-0.2 2,-0.3 -2,-0.1 76,-0.1 0.374 99.9 58.4-117.6 -1.7 27.6 110.3 24.6 46 46 A E + 0 0 130 74,-0.4 -2,-0.4 2,-0.0 76,-0.1 -0.832 60.3 86.6-128.3 164.7 24.7 112.8 25.0 47 47 A G S S- 0 0 16 -2,-0.3 75,-0.2 74,-0.2 74,-0.0 -0.357 74.4 -94.9 125.5 154.7 21.1 112.7 26.2 48 48 A K S S+ 0 0 112 -2,-0.1 51,-2.9 72,-0.1 2,-0.5 0.239 100.6 83.9 -87.4 15.7 19.2 113.0 29.5 49 49 A Y E -EF 98 121A 33 72,-1.0 72,-1.8 49,-0.2 2,-0.5 -0.975 68.0-149.4-123.3 124.9 19.1 109.2 29.8 50 50 A L E -EF 97 120A 2 47,-3.3 47,-2.6 -2,-0.5 2,-0.6 -0.816 14.7-148.3 -93.7 126.1 22.0 107.2 31.2 51 51 A I E +EF 96 119A 0 68,-3.4 67,-3.8 -2,-0.5 68,-1.8 -0.858 20.4 178.4-105.2 119.6 22.2 103.7 29.7 52 52 A V E -EF 95 117A 0 43,-1.4 43,-2.4 -2,-0.6 2,-0.7 -0.878 31.1-127.8-122.2 146.2 23.5 100.9 31.9 53 53 A E E -EF 94 116A 54 63,-3.5 63,-1.6 -2,-0.3 2,-0.5 -0.814 30.7-153.1 -90.9 118.2 24.1 97.2 31.5 54 54 A L E -EF 93 115A 1 39,-3.3 39,-2.1 -2,-0.7 2,-0.5 -0.820 14.8-177.1 -97.5 126.9 22.3 95.4 34.3 55 55 A T E +EF 92 114A 17 59,-2.2 59,-2.5 -2,-0.5 2,-0.3 -0.990 12.9 177.7-124.2 120.3 23.6 92.1 35.6 56 56 A K E -EF 91 113A 0 35,-2.7 35,-2.1 -2,-0.5 2,-0.5 -0.941 21.5-152.3-129.6 149.0 21.6 90.5 38.3 57 57 A R E S-E 90 0A 67 55,-2.3 33,-0.2 -2,-0.3 31,-0.1 -0.957 80.3 -23.8-122.9 115.0 21.7 87.3 40.3 58 58 A D S S+ 0 0 55 31,-1.9 2,-0.3 29,-0.6 30,-0.2 0.852 100.2 139.2 55.2 38.2 18.5 85.9 41.7 59 59 A W - 0 0 36 28,-0.6 2,-0.6 30,-0.4 -1,-0.2 -0.865 53.4-130.3-114.5 150.1 16.9 89.3 41.7 60 60 A D > - 0 0 72 -2,-0.3 4,-2.4 1,-0.1 3,-0.2 -0.877 18.2-137.8 -98.9 121.4 13.3 90.3 40.8 61 61 A T H > S+ 0 0 3 -2,-0.6 4,-2.6 24,-0.5 5,-0.4 0.853 103.0 51.5 -46.6 -47.0 13.3 93.3 38.4 62 62 A H H > S+ 0 0 130 1,-0.2 4,-2.3 2,-0.2 -1,-0.3 0.964 111.9 48.0 -59.4 -45.6 10.5 95.1 40.1 63 63 A H H > S+ 0 0 85 -3,-0.2 4,-1.3 1,-0.2 -2,-0.2 0.906 112.8 48.1 -59.5 -43.4 12.4 94.8 43.4 64 64 A L H X S+ 0 0 0 -4,-2.4 4,-3.3 2,-0.2 3,-0.4 0.937 112.8 46.1 -62.3 -52.2 15.7 96.0 41.9 65 65 A T H X S+ 0 0 10 -4,-2.6 4,-2.8 1,-0.3 -1,-0.2 0.868 111.1 53.6 -61.1 -35.9 14.2 99.0 40.2 66 66 A R H X S+ 0 0 100 -4,-2.3 4,-0.8 -5,-0.4 -1,-0.3 0.828 111.3 47.6 -69.1 -27.1 12.3 99.8 43.3 67 67 A T H X S+ 0 0 21 -4,-1.3 4,-1.8 -3,-0.4 3,-0.4 0.924 113.4 45.1 -77.0 -48.4 15.7 99.7 45.1 68 68 A L H X S+ 0 0 2 -4,-3.3 4,-2.2 1,-0.2 5,-0.2 0.900 109.1 57.2 -63.9 -36.9 17.5 101.9 42.6 69 69 A S H X>S+ 0 0 15 -4,-2.8 5,-1.6 -5,-0.2 4,-0.5 0.847 107.3 48.9 -63.6 -28.9 14.6 104.3 42.6 70 70 A R H <5S+ 0 0 132 -4,-0.8 -1,-0.2 -3,-0.4 -2,-0.2 0.890 112.1 47.7 -74.9 -37.5 15.0 104.7 46.4 71 71 A I H <5S+ 0 0 87 -4,-1.8 -2,-0.2 1,-0.2 -1,-0.2 0.793 121.4 35.6 -71.4 -33.5 18.8 105.3 46.1 72 72 A L H <5S- 0 0 25 -4,-2.2 -1,-0.2 -5,-0.2 -2,-0.2 0.432 103.6-131.9-100.3 -1.1 18.4 107.8 43.3 73 73 A Q T <5 + 0 0 160 -4,-0.5 2,-0.3 -5,-0.2 -3,-0.2 0.950 63.3 121.9 46.2 64.7 15.2 109.3 44.7 74 74 A V < - 0 0 43 -5,-1.6 -1,-0.2 -6,-0.1 -2,-0.1 -0.909 69.6 -84.5-143.3 164.7 13.3 109.2 41.4 75 75 A S > - 0 0 63 -2,-0.3 3,-1.1 1,-0.1 4,-0.2 -0.327 38.9-112.1 -72.7 159.4 10.1 107.5 40.4 76 76 A Q G > S+ 0 0 85 1,-0.3 3,-1.7 2,-0.2 -1,-0.1 0.826 114.3 67.2 -61.0 -30.0 10.1 103.9 39.3 77 77 A K G 3 S+ 0 0 145 1,-0.3 -1,-0.3 3,-0.0 -12,-0.0 0.818 84.9 70.2 -58.3 -35.2 9.2 105.0 35.8 78 78 A R G < S+ 0 0 73 -3,-1.1 20,-1.9 1,-0.1 2,-0.5 0.594 95.7 60.8 -62.9 -10.4 12.6 106.7 35.4 79 79 A I E < S+G 97 0A 11 -3,-1.7 2,-0.3 -4,-0.2 18,-0.2 -0.952 74.4 171.9-121.1 111.3 14.2 103.3 35.3 80 80 A S E -G 96 0A 22 16,-1.5 16,-1.7 -2,-0.5 2,-0.3 -0.910 19.9-150.3-126.2 153.4 13.0 101.0 32.4 81 81 A V E -G 95 0A 17 -2,-0.3 3,-0.2 14,-0.2 14,-0.2 -0.731 19.7-137.3-112.7 160.1 13.8 97.7 30.9 82 82 A A S S- 0 0 4 12,-0.8 46,-2.3 1,-0.4 2,-0.3 0.790 92.6 -8.2 -83.0 -32.0 13.5 96.4 27.3 83 83 A G S S- 0 0 17 11,-0.2 2,-0.7 44,-0.2 -1,-0.4 -0.921 76.5-105.8-165.6 137.7 12.2 93.1 28.7 84 84 A T - 0 0 89 -2,-0.3 2,-0.1 -3,-0.2 3,-0.1 -0.542 35.3-154.1 -75.8 113.3 11.8 91.5 32.1 85 85 A K - 0 0 11 -2,-0.7 -24,-0.5 1,-0.1 6,-0.1 -0.459 32.2 -82.2 -83.4 155.1 14.4 88.7 32.7 86 86 A D - 0 0 68 -2,-0.1 -27,-0.3 1,-0.1 3,-0.2 -0.249 27.9-144.1 -57.9 136.9 13.9 85.8 35.1 87 87 A K S S+ 0 0 96 1,-0.2 2,-3.1 -29,-0.1 -28,-0.6 0.996 94.0 59.6 -64.3 -66.4 14.5 86.4 38.8 88 88 A R S S+ 0 0 96 -30,-0.2 2,-0.3 -31,-0.1 -1,-0.2 -0.314 102.9 62.4 -66.4 73.0 15.9 82.9 39.6 89 89 A A S S- 0 0 0 -2,-3.1 -31,-1.9 -3,-0.2 2,-0.8 -0.981 89.4 -93.2-178.1 169.7 18.8 83.2 37.1 90 90 A L E +cE 34 57A 41 -57,-1.6 -55,-1.9 -60,-0.6 2,-0.4 -0.890 54.6 175.5-103.3 108.3 21.9 85.1 36.2 91 91 A T E -cE 35 56A 0 -35,-2.1 -35,-2.7 -2,-0.8 2,-0.4 -0.945 23.8-166.4-126.4 139.7 20.8 87.7 33.7 92 92 A T E +cE 36 55A 30 -57,-1.8 -55,-2.2 -2,-0.4 2,-0.3 -0.909 24.7 149.4-115.6 139.1 22.4 90.6 31.8 93 93 A Q E - E 0 54A 5 -39,-2.1 -39,-3.3 -2,-0.4 2,-0.3 -0.986 43.4-100.4-162.7 166.5 20.3 93.3 30.0 94 94 A K E + E 0 53A 14 -2,-0.3 -12,-0.8 -41,-0.2 2,-0.3 -0.748 40.5 172.0 -97.2 140.8 20.3 96.9 28.9 95 95 A I E -GE 81 52A 0 -43,-2.4 -43,-1.4 -2,-0.3 2,-0.4 -0.894 22.2-133.2-138.4 169.9 18.4 99.5 31.0 96 96 A S E -GE 80 51A 0 -16,-1.7 -16,-1.5 -2,-0.3 2,-0.4 -0.977 10.4-164.4-130.5 146.5 18.0 103.3 31.1 97 97 A I E > -GE 79 50A 2 -47,-2.6 -47,-3.3 -2,-0.4 3,-0.6 -0.989 21.8-126.8-132.6 123.0 18.0 105.7 34.0 98 98 A F E 3 S- E 0 49A 48 -20,-1.9 -49,-0.2 -2,-0.4 -20,-0.1 -0.448 80.5 -8.1 -74.7 134.7 16.7 109.2 33.7 99 99 A D T 3 S+ 0 0 108 -51,-2.9 2,-0.4 -2,-0.2 -1,-0.2 0.917 95.0 131.1 48.9 58.7 18.9 112.1 34.7 100 100 A T < - 0 0 2 -3,-0.6 2,-0.2 -52,-0.1 -1,-0.2 -0.999 47.6-136.0-141.1 137.6 21.7 110.2 36.2 101 101 A D >> - 0 0 91 -2,-0.4 4,-0.8 1,-0.1 3,-0.7 -0.550 23.5-115.6 -91.7 159.3 25.5 110.5 35.7 102 102 A A H >> S+ 0 0 45 1,-0.2 3,-0.8 -2,-0.2 4,-0.7 0.894 112.2 57.9 -56.4 -47.1 28.0 107.7 35.1 103 103 A S H 34 S+ 0 0 88 1,-0.2 4,-0.3 2,-0.2 3,-0.3 0.768 99.1 60.0 -58.0 -30.1 29.9 108.5 38.3 104 104 A E H X4 S+ 0 0 84 -3,-0.7 3,-0.7 1,-0.2 -1,-0.2 0.836 105.7 46.1 -68.5 -36.6 26.8 108.0 40.5 105 105 A I H << S+ 0 0 6 -4,-0.8 3,-0.4 -3,-0.8 -1,-0.2 0.560 100.2 68.3 -84.8 -6.1 26.3 104.5 39.4 106 106 A E T 3< S+ 0 0 137 -4,-0.7 -1,-0.2 -3,-0.3 -2,-0.2 0.602 100.4 50.4 -85.0 -9.7 29.9 103.7 39.9 107 107 A K S < S+ 0 0 176 -3,-0.7 2,-0.6 -4,-0.3 -1,-0.2 0.362 87.5 96.5-106.2 -1.7 29.4 104.1 43.7 108 108 A I + 0 0 24 -3,-0.4 2,-0.4 -4,-0.1 7,-0.2 -0.830 46.7 174.8 -93.8 121.9 26.3 101.8 43.9 109 109 A H + 0 0 151 -2,-0.6 2,-0.2 5,-0.1 5,-0.1 -0.810 4.9 174.2-132.1 89.9 27.3 98.3 45.0 110 110 A L > - 0 0 47 -2,-0.4 3,-1.1 3,-0.2 2,-0.5 -0.613 41.7 -94.0 -94.0 157.0 24.4 96.1 45.6 111 111 A K T 3 S+ 0 0 161 1,-0.3 -54,-0.2 -2,-0.2 3,-0.1 -0.595 106.9 0.7 -76.6 123.4 24.7 92.4 46.4 112 112 A D T 3 S+ 0 0 56 -2,-0.5 -55,-2.3 1,-0.3 2,-0.4 0.844 110.7 108.2 70.0 37.1 24.5 90.2 43.4 113 113 A I E < - 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0 0 14 -2,-0.9 3,-1.5 1,-0.1 4,-0.6 0.039 16.0-111.2 -49.0 153.3 3.0 77.4 26.5 172 172 A I T 34 S+ 0 0 30 1,-0.3 3,-0.4 2,-0.2 -1,-0.1 0.721 118.7 58.1 -60.1 -20.9 1.0 76.4 29.6 173 173 A Q T >4 S+ 0 0 108 1,-0.2 3,-1.2 2,-0.1 -1,-0.3 0.726 92.9 66.6 -81.3 -21.8 1.9 79.8 31.0 174 174 A R T <4 S+ 0 0 82 -3,-1.5 -1,-0.2 1,-0.2 -2,-0.2 0.686 93.4 60.9 -70.7 -20.6 0.4 81.7 28.1 175 175 A F T 3< S- 0 0 0 -4,-0.6 7,-2.2 -3,-0.4 6,-0.5 0.306 123.7 -13.5 -91.2 10.5 -3.1 80.5 29.2 176 176 A G < - 0 0 12 -3,-1.2 -1,-0.3 4,-0.3 0, 0.0 -0.628 59.0-115.8 157.4 141.6 -2.9 82.2 32.5 177 177 A S S S- 0 0 126 2,-0.3 -1,-0.1 -2,-0.2 -2,-0.1 0.985 107.2 -19.3 -53.2 -76.5 -0.5 83.9 35.0 178 178 A V S S+ 0 0 65 1,-0.3 30,-0.1 28,-0.0 -1,-0.1 0.554 145.4 46.6-108.6 -20.0 -0.7 81.4 37.9 179 179 A R S S- 0 0 14 -6,-0.1 2,-1.7 29,-0.1 -2,-0.3 -0.952 76.2-145.6-130.2 110.3 -4.0 79.8 36.8 180 180 A P + 0 0 26 0, 0.0 -4,-0.3 0, 0.0 -6,-0.1 -0.562 56.8 122.5 -77.0 85.1 -4.3 78.8 33.1 181 181 A V > + 0 0 4 -2,-1.7 4,-1.9 -6,-0.5 5,-0.2 0.440 37.1 97.5-122.2 -7.1 -8.0 79.4 32.6 182 182 A T H >> S+ 0 0 10 -7,-2.2 4,-2.8 -3,-0.3 3,-1.9 0.954 90.0 42.7 -47.1 -66.5 -8.1 81.9 29.7 183 183 A H H 3> S+ 0 0 9 1,-0.3 4,-1.1 2,-0.2 -1,-0.3 0.789 112.0 57.2 -50.5 -32.1 -8.7 79.3 27.1 184 184 A L H 3> S+ 0 0 52 -9,-0.2 4,-0.7 2,-0.2 -1,-0.3 0.807 112.0 41.1 -71.2 -28.3 -11.3 77.7 29.4 185 185 A V H S+ 0 0 6 -4,-0.7 5,-1.2 -3,-0.3 4,-0.9 0.903 109.7 52.2 -71.6 -41.3 -17.5 79.3 27.2 189 189 A I H ><5S+ 0 0 4 -4,-2.0 3,-1.3 2,-0.2 -2,-0.2 0.964 108.9 49.8 -59.2 -53.0 -18.1 82.7 25.7 190 190 A V H 3<5S+ 0 0 19 -4,-1.5 -1,-0.2 1,-0.3 -2,-0.2 0.909 110.1 50.3 -49.9 -50.0 -17.9 81.3 22.1 191 191 A E H 3<5S- 0 0 108 -4,-1.6 -1,-0.3 2,-0.1 -2,-0.2 0.687 123.0-110.5 -64.0 -18.9 -20.4 78.6 22.9 192 192 A G T <<5S+ 0 0 46 -3,-1.3 2,-0.4 -4,-0.9 -3,-0.2 0.125 75.3 133.0 108.7 -19.0 -22.6 81.4 24.4 193 193 A N >< + 0 0 78 -5,-1.2 4,-0.5 -6,-0.2 -1,-0.3 -0.518 17.2 162.2 -70.9 121.2 -22.3 80.4 28.1 194 194 A F H > S+ 0 0 21 -2,-0.4 4,-1.4 2,-0.1 5,-0.2 0.530 70.3 69.5-110.9 -12.6 -21.5 83.4 30.2 195 195 A E H > S+ 0 0 68 2,-0.2 4,-0.8 3,-0.1 -2,-0.1 0.813 111.8 32.8 -71.3 -33.3 -22.5 81.7 33.5 196 196 A K H > S+ 0 0 122 2,-0.2 4,-3.3 3,-0.1 5,-0.2 0.849 114.4 56.4 -91.0 -42.1 -19.5 79.5 33.2 197 197 A A H < S+ 0 0 0 -4,-0.5 4,-0.4 1,-0.2 -2,-0.2 0.851 114.0 42.5 -59.5 -35.3 -17.0 81.9 31.5 198 198 A A H >X S+ 0 0 0 -4,-1.4 4,-2.8 2,-0.2 3,-0.6 0.891 116.1 47.1 -78.4 -41.5 -17.5 84.3 34.3 199 199 A L H 3X S+ 0 0 22 -4,-0.8 4,-2.8 1,-0.2 -2,-0.2 0.877 104.2 60.7 -67.8 -38.2 -17.4 81.7 37.1 200 200 A L H 3< S+ 0 0 36 -4,-3.3 -1,-0.2 1,-0.2 -2,-0.2 0.746 116.1 34.6 -60.6 -23.5 -14.3 80.0 35.6 201 201 A Y H <4 S+ 0 0 19 -3,-0.6 -2,-0.2 -4,-0.4 -1,-0.2 0.816 120.5 45.6 -98.2 -42.9 -12.5 83.3 36.2 202 202 A I H < S+ 0 0 1 -4,-2.8 -3,-0.2 -5,-0.1 -2,-0.2 0.957 133.5 2.2 -65.0 -50.3 -14.2 84.5 39.3 203 203 A A S < S+ 0 0 2 -4,-2.8 15,-0.2 -5,-0.2 14,-0.1 0.112 76.5 114.9-109.3-139.3 -13.9 81.1 41.0 204 204 A E - 0 0 40 13,-0.5 2,-0.1 1,-0.1 14,-0.1 0.986 53.9-141.4 65.3 86.0 -12.3 77.8 39.9 205 205 A P - 0 0 26 0, 0.0 9,-0.1 0, 0.0 -1,-0.1 -0.375 10.9-151.2 -77.3 152.0 -9.3 77.0 42.1 206 206 A F > - 0 0 34 4,-0.1 3,-1.5 -2,-0.1 8,-0.1 -0.941 26.1-118.9-125.9 149.2 -6.0 75.5 40.9 207 207 A P T 3 S+ 0 0 116 0, 0.0 4,-0.1 0, 0.0 -28,-0.1 0.482 111.0 64.6 -62.1 -1.4 -3.4 73.3 42.6 208 208 A E T 3 S+ 0 0 113 -30,-0.1 -29,-0.1 2,-0.1 3,-0.1 0.773 88.2 79.1 -91.0 -31.9 -0.9 76.1 42.1 209 209 A E S < S- 0 0 7 -3,-1.5 2,-0.1 1,-0.1 -30,-0.0 -0.324 97.3 -86.5 -76.2 159.2 -2.6 78.6 44.3 210 210 A P > - 0 0 72 0, 0.0 4,-3.6 0, 0.0 5,-0.3 -0.406 37.3-115.7 -66.1 141.5 -2.3 78.6 48.2 211 211 A E T 4 S+ 0 0 108 1,-0.2 4,-0.3 2,-0.2 -2,-0.1 0.594 114.4 60.5 -54.6 -8.5 -4.9 76.4 49.8 212 212 A E T >> S+ 0 0 131 2,-0.2 3,-0.6 3,-0.1 4,-0.5 0.956 114.0 27.7 -83.7 -61.2 -6.2 79.6 51.3 213 213 A T H >> S+ 0 0 16 1,-0.3 4,-2.0 2,-0.2 3,-1.1 0.857 117.1 64.6 -67.2 -33.2 -7.1 81.5 48.2 214 214 A K H 3X S+ 0 0 68 -4,-3.6 4,-1.2 1,-0.3 -1,-0.3 0.829 105.3 44.9 -57.4 -30.8 -7.7 78.1 46.6 215 215 A N H <> S+ 0 0 90 -3,-0.6 4,-0.8 -4,-0.3 -1,-0.3 0.562 104.9 62.2 -90.2 -9.6 -10.5 77.7 49.2 216 216 A A H X S+ 0 0 78 -4,-0.8 3,-1.5 1,-0.2 4,-0.7 0.987 111.9 34.9 -60.9 -64.2 -16.3 78.6 48.1 220 220 A V H 3X S+ 0 0 1 -4,-1.5 4,-1.5 1,-0.3 -1,-0.2 0.601 106.4 74.3 -68.9 -8.9 -18.2 80.9 45.7 221 221 A K H 3< S+ 0 0 80 -4,-1.3 -1,-0.3 1,-0.2 -2,-0.2 0.712 111.2 25.2 -76.3 -20.9 -17.8 78.2 43.1 222 222 A D H << S+ 0 0 103 -3,-1.5 -2,-0.2 -4,-0.6 -1,-0.2 0.353 135.5 33.6-121.9 2.4 -20.5 76.0 44.7 223 223 A T H < S- 0 0 68 -4,-0.7 -3,-0.2 -5,-0.1 -2,-0.2 0.524 82.3-147.0-127.8 -23.8 -22.4 78.8 46.5 224 224 A L < + 0 0 62 -4,-1.5 2,-1.7 -5,-0.3 -4,-0.1 0.713 42.4 153.8 57.3 21.8 -22.1 81.7 44.1 225 225 A D >> + 0 0 44 1,-0.2 4,-1.9 -6,-0.2 3,-0.7 -0.605 13.8 171.6 -82.2 81.4 -22.1 83.9 47.2 226 226 A F H 3> S+ 0 0 20 -2,-1.7 4,-2.0 1,-0.2 -1,-0.2 0.702 71.7 68.2 -64.9 -20.9 -20.1 86.8 45.7 227 227 A K H 34 S+ 0 0 153 2,-0.2 -1,-0.2 1,-0.2 -2,-0.1 0.910 106.0 39.3 -64.5 -43.5 -20.9 88.9 48.8 228 228 A E H X> S+ 0 0 85 -3,-0.7 3,-2.4 1,-0.2 4,-1.6 0.896 111.1 59.5 -72.2 -42.0 -18.7 86.6 50.8 229 229 A G H 3X S+ 0 0 0 -4,-1.9 4,-2.6 1,-0.3 -2,-0.2 0.849 100.8 53.7 -55.2 -38.0 -16.2 86.4 48.0 230 230 A L H 3< S+ 0 0 58 -4,-2.0 -1,-0.3 1,-0.2 -2,-0.2 0.478 113.3 47.1 -75.6 -0.6 -15.7 90.1 48.1 231 231 A K H <4 S+ 0 0 163 -3,-2.4 -2,-0.2 -5,-0.1 -1,-0.2 0.635 120.8 32.6-109.9 -25.1 -14.9 89.5 51.8 232 232 A T H < S+ 0 0 64 -4,-1.6 -3,-0.2 -3,-0.1 -2,-0.2 0.784 92.3 96.6-102.0 -37.7 -12.5 86.6 51.5 233 233 A Y S < S- 0 0 10 -4,-2.6 -20,-0.0 -5,-0.2 0, 0.0 -0.342 79.5-117.3 -60.5 124.0 -10.7 87.3 48.2 234 234 A P > - 0 0 43 0, 0.0 3,-2.4 0, 0.0 7,-0.2 -0.313 20.9-115.7 -63.6 145.4 -7.3 89.0 48.8 235 235 A L T 3 S+ 0 0 135 1,-0.3 3,-0.1 6,-0.0 6,-0.1 0.675 108.1 83.8 -53.5 -19.5 -7.0 92.5 47.3 236 236 A R T 3 S+ 0 0 148 1,-0.2 2,-1.2 2,-0.1 -1,-0.3 0.833 82.0 63.6 -53.9 -34.6 -4.3 91.0 45.2 237 237 A L <> + 0 0 19 -3,-2.4 4,-1.8 1,-0.2 -1,-0.2 -0.632 59.5 158.1 -95.6 76.0 -7.1 89.8 42.8 238 238 A G H > S+ 0 0 36 -2,-1.2 4,-3.0 1,-0.2 5,-0.2 0.912 71.4 53.0 -64.9 -44.4 -8.5 93.1 41.6 239 239 A H H > S+ 0 0 68 -3,-0.2 4,-1.6 1,-0.2 -1,-0.2 0.896 110.5 46.2 -59.4 -44.9 -10.1 91.7 38.4 240 240 A E H > S+ 0 0 9 2,-0.2 4,-1.6 1,-0.2 -1,-0.2 0.920 114.8 48.1 -65.5 -42.4 -12.0 89.0 40.3 241 241 A R H X S+ 0 0 76 -4,-1.8 4,-2.1 1,-0.2 3,-0.4 0.953 107.4 54.6 -62.8 -49.3 -13.2 91.4 42.9 242 242 A A H X S+ 0 0 36 -4,-3.0 4,-1.3 1,-0.2 -1,-0.2 0.862 109.9 49.2 -52.5 -38.3 -14.4 94.0 40.4 243 243 A X H X S+ 0 0 0 -4,-1.6 4,-0.6 1,-0.2 -1,-0.2 0.834 106.3 53.3 -72.4 -36.0 -16.5 91.4 38.7 244 244 A X H >< S+ 0 0 0 -4,-1.6 3,-0.7 -3,-0.4 4,-0.3 0.871 105.3 55.9 -69.0 -34.7 -18.2 90.1 41.8 245 245 A N H >X S+ 0 0 58 -4,-2.1 3,-2.1 1,-0.3 4,-1.1 0.927 103.2 53.8 -61.3 -44.8 -19.2 93.6 42.7 246 246 A H H 3X S+ 0 0 44 -4,-1.3 4,-1.0 1,-0.3 -1,-0.3 0.682 107.9 53.8 -61.7 -19.4 -21.0 94.0 39.3 247 247 A L H << S+ 0 0 7 -3,-0.7 -1,-0.3 -4,-0.6 5,-0.2 0.449 98.3 62.2 -95.4 -3.2 -22.8 90.8 40.3 248 248 A I H <4 S+ 0 0 98 -3,-2.1 -2,-0.2 -4,-0.3 -1,-0.1 0.820 118.1 25.7 -88.5 -35.1 -24.1 92.1 43.6 249 249 A A H < S+ 0 0 72 -4,-1.1 -2,-0.2 1,-0.2 -3,-0.1 0.773 129.6 45.1 -94.4 -34.9 -26.2 95.0 42.1 250 250 A N S >< S- 0 0 68 -4,-1.0 3,-1.4 -5,-0.3 -1,-0.2 -0.705 84.1-159.9-113.4 78.5 -26.7 93.3 38.8 251 251 A P T 3 S+ 0 0 95 0, 0.0 -3,-0.1 0, 0.0 -4,-0.1 -0.287 73.8 7.1 -62.0 138.2 -27.6 89.6 39.5 252 252 A E T 3 S+ 0 0 126 -5,-0.2 3,-0.4 1,-0.1 2,-0.3 0.662 89.4 129.7 64.9 17.7 -27.2 87.0 36.8 253 253 A D X> + 0 0 54 -3,-1.4 3,-0.6 1,-0.2 4,-0.6 -0.240 13.6 138.3 -96.5 45.4 -25.5 89.7 34.7 254 254 A Y G >4 + 0 0 9 -2,-0.3 3,-0.6 1,-0.2 4,-0.3 0.797 63.5 68.6 -58.1 -28.7 -22.6 87.5 33.9 255 255 A S G >4 S+ 0 0 25 -3,-0.4 3,-0.6 1,-0.3 -1,-0.2 0.942 110.0 30.6 -57.6 -49.3 -22.8 88.9 30.3 256 256 A G G X4 S+ 0 0 9 -3,-0.6 3,-1.4 1,-0.2 -1,-0.3 0.341 91.4 97.7 -92.7 6.5 -21.7 92.3 31.4 257 257 A S G << S+ 0 0 0 -3,-0.6 3,-0.4 -4,-0.6 -1,-0.2 0.630 80.6 59.8 -68.6 -9.2 -19.5 91.2 34.2 258 258 A F G X S+ 0 0 1 -3,-0.6 3,-1.2 -4,-0.3 -1,-0.3 0.586 82.0 80.1 -92.1 -13.3 -16.6 91.5 31.8 259 259 A R T < S+ 0 0 142 -3,-1.4 -1,-0.2 1,-0.2 -2,-0.1 0.228 82.8 67.2 -78.9 15.7 -17.2 95.2 31.2 260 260 A V T 3 S+ 0 0 55 -3,-0.4 -1,-0.2 2,-0.1 -2,-0.1 0.596 87.8 73.4-106.9 -19.4 -15.4 95.9 34.5 261 261 A L S < S- 0 0 10 -3,-1.2 -22,-0.0 1,-0.1 -3,-0.0 -0.765 86.7-115.2 -97.1 141.6 -11.9 94.7 33.3 262 262 A P > - 0 0 71 0, 0.0 4,-0.9 0, 0.0 -1,-0.1 0.166 50.2 -74.0 -60.8-170.9 -9.9 96.9 30.9 263 263 A Q H > S+ 0 0 146 3,-0.1 4,-0.5 2,-0.1 -2,-0.0 0.375 114.2 89.0 -69.2 4.9 -9.0 95.8 27.3 264 264 A N H >> S+ 0 0 74 2,-0.2 3,-2.1 1,-0.1 4,-0.8 0.895 106.7 6.1 -67.0-102.0 -6.5 93.4 28.8 265 265 A L H >> S+ 0 0 18 1,-0.3 4,-1.6 2,-0.2 3,-0.7 0.806 111.5 96.1 -52.6 -26.6 -8.1 90.0 29.6 266 266 A Y H 3< S+ 0 0 30 -4,-0.9 -1,-0.3 1,-0.3 4,-0.2 0.784 107.2 10.8 -31.2 -42.1 -11.0 91.7 27.8 267 267 A R H X S+ 0 0 0 -4,-1.6 4,-2.1 2,-0.2 3,-0.7 0.978 109.2 40.7 -54.2 -62.1 -9.9 84.8 26.9 270 270 A V H 3> S+ 0 0 1 1,-0.3 4,-1.3 -5,-0.3 -1,-0.2 0.888 115.1 53.1 -54.9 -41.1 -10.9 84.5 23.3 271 271 A H H 3X S+ 0 0 84 -4,-1.8 4,-2.2 2,-0.2 -1,-0.3 0.822 107.7 53.2 -64.0 -31.0 -7.3 84.7 22.2 272 272 A G H XX S+ 0 0 4 -4,-2.3 4,-2.8 -3,-0.7 3,-0.7 0.997 106.0 49.5 -65.2 -62.4 -6.5 81.9 24.6 273 273 A Y H 3X S+ 0 0 6 -4,-2.1 4,-1.9 1,-0.3 -1,-0.2 0.739 112.6 52.0 -46.8 -27.7 -9.2 79.5 23.2 274 274 A Q H 3X S+ 0 0 3 -4,-1.3 4,-2.9 -5,-0.3 -1,-0.3 0.897 106.8 49.4 -76.0 -44.9 -7.7 80.4 19.9 275 275 A S H X S+ 0 0 43 -4,-2.8 4,-2.0 2,-0.2 3,-0.5 0.980 109.8 42.5 -58.6 -59.2 -5.7 76.3 22.3 277 277 A I H 3X S+ 0 0 0 -4,-1.9 4,-2.5 1,-0.3 -2,-0.2 0.890 111.1 57.9 -55.8 -40.0 -7.2 75.3 18.9 278 278 A Y H 3X S+ 0 0 0 -4,-2.9 4,-2.3 1,-0.2 -1,-0.3 0.889 104.8 50.7 -59.7 -39.3 -4.0 76.4 17.3 279 279 A N H X S+ 0 0 9 -4,-2.0 4,-2.7 1,-0.2 3,-1.0 0.956 111.9 49.9 -48.2 -56.8 -4.2 71.0 18.6 281 281 A I H 3X S+ 0 0 3 -4,-2.5 4,-2.4 1,-0.3 -1,-0.2 0.878 106.7 53.8 -49.9 -47.9 -3.9 71.8 14.9 282 282 A L H 3X S+ 0 0 1 -4,-2.3 4,-0.8 -5,-0.2 -1,-0.3 0.812 113.3 45.1 -59.0 -31.3 -0.1 72.1 15.1 283 283 A C H XX S+ 0 0 0 -4,-1.7 4,-2.4 -3,-1.0 3,-0.8 0.954 108.3 52.5 -75.5 -57.7 -0.1 68.6 16.6 284 284 A R H 3X S+ 0 0 77 -4,-2.7 4,-2.7 1,-0.3 -2,-0.2 0.885 111.5 50.3 -47.3 -41.8 -2.5 66.9 14.2 285 285 A R H 3<>S+ 0 0 12 -4,-2.4 5,-1.3 -5,-0.3 4,-0.3 0.839 108.1 51.1 -68.4 -32.3 -0.3 68.3 11.4 286 286 A I H <<5S+ 0 0 33 -4,-0.8 3,-0.3 -3,-0.8 -1,-0.2 0.783 112.7 48.1 -73.1 -27.2 2.8 66.8 13.1 287 287 A E H <5S+ 0 0 106 -4,-2.4 -2,-0.2 1,-0.2 -1,-0.2 0.891 100.2 63.5 -77.7 -40.9 0.9 63.5 13.3 288 288 A A T <5S- 0 0 54 -4,-2.7 -1,-0.2 -5,-0.2 -2,-0.2 0.649 114.6-117.5 -57.9 -12.8 -0.2 63.7 9.6 289 289 A G T 5S+ 0 0 56 -4,-0.3 -3,-0.2 -3,-0.3 -1,-0.1 0.495 70.4 137.5 88.0 3.4 3.5 63.5 8.8 290 290 A I < - 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