==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=26-JAN-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER LIGASE 16-JUL-10 3NZT . COMPND 2 MOLECULE: GLUTAMATE--CYSTEINE LIGASE; . SOURCE 2 ORGANISM_SCIENTIFIC: FRANCISELLA TULARENSIS SUBSP. TULARENS . AUTHOR G.MINASOV,A.HALAVATY,L.SHUVALOVA,I.DUBROVSKA,J.WINSOR,L.PAPA . 498 2 1 1 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 21233.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 336 67.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 2 0.4 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 53 10.6 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 3 0.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 1 0.2 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 . 20 4.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 50 10.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 193 38.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 3 0.6 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 1 0 2 0 1 0 1 1 1 1 0 2 2 2 2 0 0 0 0 0 1 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 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 0 0 0 0 0 PARALLEL BRIDGES PER LADDER . 6 1 5 1 1 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 2 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 2 A Y 0 0 132 0, 0.0 2,-0.6 0, 0.0 337,-0.0 0.000 360.0 360.0 360.0 125.9 36.3 3.3 32.0 2 3 A D - 0 0 106 1,-0.1 3,-0.3 2,-0.0 4,-0.2 -0.801 360.0-178.6 -89.2 117.9 32.9 4.9 32.2 3 4 A F + 0 0 3 395,-0.9 -1,-0.1 -2,-0.6 396,-0.1 0.306 61.4 93.2 -98.8 9.3 33.1 8.6 31.2 4 5 A K S S+ 0 0 94 395,-0.2 -1,-0.2 1,-0.2 395,-0.1 0.799 97.1 27.7 -70.0 -29.0 29.4 9.2 31.7 5 6 A K S S+ 0 0 171 -3,-0.3 -1,-0.2 394,-0.0 -2,-0.1 0.456 87.5 120.8-117.1 0.8 29.9 10.4 35.3 6 7 A I - 0 0 36 -4,-0.2 2,-0.6 1,-0.1 -3,-0.0 -0.193 54.3-136.3 -66.2 159.5 33.4 11.9 35.5 7 8 A N + 0 0 108 54,-0.0 136,-0.3 2,-0.0 2,-0.2 -0.846 27.2 174.0-123.0 92.5 33.9 15.5 36.5 8 9 A N - 0 0 9 -2,-0.6 2,-0.3 52,-0.1 133,-0.2 -0.504 21.0-136.7 -89.4 164.9 36.5 17.3 34.4 9 10 A L E -A 140 0A 61 131,-2.3 131,-2.3 -2,-0.2 2,-0.3 -0.937 18.4-173.4-123.7 149.5 37.2 21.0 34.8 10 11 A R E -AB 139 59A 10 49,-1.9 49,-2.5 -2,-0.3 2,-0.3 -0.998 8.6-178.3-143.9 147.4 37.6 23.8 32.2 11 12 A G E -A 138 0A 7 127,-2.5 127,-2.8 -2,-0.3 2,-0.4 -0.938 15.4-146.5-135.1 156.4 38.6 27.4 32.0 12 13 A I E -A 137 0A 0 -2,-0.3 44,-2.8 45,-0.3 2,-0.4 -0.982 8.0-165.1-132.4 138.9 38.8 29.7 29.0 13 14 A E E -AC 136 55A 21 123,-2.2 123,-2.6 -2,-0.4 2,-0.4 -0.985 13.4-174.9-117.8 133.6 41.0 32.7 28.1 14 15 A R E -AC 135 54A 0 40,-2.4 40,-2.9 -2,-0.4 2,-0.3 -0.995 5.5-160.8-131.2 135.6 40.0 34.9 25.3 15 16 A E E + C 0 53A 7 119,-1.9 2,-0.3 -2,-0.4 38,-0.2 -0.851 14.5 164.2-114.4 150.6 42.0 37.8 23.8 16 17 A T E - C 0 52A 1 36,-1.7 36,-2.2 -2,-0.3 2,-0.3 -0.939 31.8-116.9-162.3 144.0 40.8 40.8 21.6 17 18 A L E - C 0 51A 3 70,-0.5 70,-2.2 72,-0.3 2,-0.6 -0.581 22.1-130.6 -81.4 140.1 42.1 44.2 20.5 18 19 A R E +G 86 0B 0 32,-2.4 8,-2.4 -2,-0.3 2,-0.3 -0.806 40.9 168.6 -84.9 124.7 40.3 47.4 21.4 19 20 A V E -GH 85 25B 1 66,-2.6 66,-2.8 -2,-0.6 6,-0.2 -0.870 35.0 -99.3-131.9 167.0 39.9 49.3 18.2 20 21 A T E > -G 84 0B 44 4,-2.7 3,-2.2 -2,-0.3 64,-0.2 -0.268 48.1 -92.0 -77.5 173.8 37.9 52.4 17.0 21 22 A D T 3 S+ 0 0 74 62,-1.0 422,-0.1 1,-0.3 63,-0.1 0.786 129.9 51.3 -56.7 -28.3 34.6 52.2 15.2 22 23 A C T 3 S- 0 0 73 2,-0.1 -1,-0.3 0, 0.0 417,-0.1 0.278 123.7-100.5 -94.6 7.0 36.6 52.3 12.0 23 24 A G S < S+ 0 0 3 -3,-2.2 2,-0.3 1,-0.3 70,-0.2 0.562 74.3 139.3 88.5 9.7 39.0 49.4 12.9 24 25 A N - 0 0 91 1,-0.1 -4,-2.7 71,-0.0 -1,-0.3 -0.682 64.2 -94.7 -88.6 144.3 42.0 51.5 13.9 25 26 A L B -H 19 0B 13 -2,-0.3 -6,-0.3 69,-0.3 2,-0.3 -0.238 42.0-117.5 -56.2 133.1 44.0 50.4 17.0 26 27 A A - 0 0 6 -8,-2.4 -8,-0.1 24,-0.1 24,-0.1 -0.572 22.0-165.9 -72.8 136.8 42.8 52.2 20.1 27 28 A T + 0 0 112 -2,-0.3 -1,-0.1 -3,-0.1 -2,-0.1 0.388 53.7 107.6-104.1 0.7 45.6 54.3 21.7 28 29 A S S S- 0 0 28 1,-0.1 -10,-0.1 22,-0.0 2,-0.1 -0.319 75.8 -98.2 -75.3 160.8 43.8 54.8 25.0 29 30 A N - 0 0 120 1,-0.2 -1,-0.1 -2,-0.1 3,-0.1 -0.327 52.1 -75.5 -75.7 160.5 44.9 53.1 28.2 30 31 A H S S- 0 0 9 1,-0.1 -1,-0.2 74,-0.1 7,-0.1 -0.392 73.9 -87.5 -53.4 125.6 43.4 50.0 29.6 31 32 A P > - 0 0 15 0, 0.0 3,-1.7 0, 0.0 -1,-0.1 -0.065 26.2-137.1 -48.2 134.3 40.1 51.3 31.1 32 33 A D G > S+ 0 0 154 1,-0.3 3,-2.1 2,-0.2 48,-0.1 0.843 102.2 66.0 -58.5 -35.0 40.2 52.6 34.7 33 34 A G G 3 S+ 0 0 30 46,-0.4 -1,-0.3 1,-0.3 433,-0.1 0.652 92.3 61.7 -64.3 -15.7 37.0 50.7 35.5 34 35 A L G < S- 0 0 0 -3,-1.7 -1,-0.3 1,-0.3 2,-0.2 0.419 104.2-135.9 -90.6 2.8 38.7 47.4 34.9 35 36 A G < - 0 0 13 -3,-2.1 2,-0.5 -4,-0.1 -1,-0.3 -0.544 53.9 -19.0 81.2-144.8 41.1 48.1 37.8 36 37 A H >> - 0 0 39 430,-0.5 4,-1.8 -2,-0.2 3,-1.0 -0.901 52.2-143.8-107.5 126.6 44.8 47.4 37.5 37 38 A K T 34 S+ 0 0 15 -2,-0.5 8,-0.3 1,-0.2 -1,-0.1 0.716 96.3 59.2 -57.9 -25.7 45.9 45.0 34.8 38 39 A L T 34 S+ 0 0 13 1,-0.2 -1,-0.2 66,-0.1 67,-0.1 0.863 118.7 24.5 -72.7 -35.3 48.7 43.6 36.9 39 40 A T T <4 S+ 0 0 27 -3,-1.0 2,-0.8 430,-0.1 -2,-0.2 0.467 90.9 98.0-116.7 -6.9 46.5 42.3 39.7 40 41 A N < - 0 0 4 -4,-1.8 426,-0.1 3,-0.2 425,-0.0 -0.790 52.9-168.2 -81.8 110.4 43.0 41.8 38.2 41 42 A N S S+ 0 0 95 -2,-0.8 -1,-0.1 1,-0.2 3,-0.1 0.532 80.6 45.2 -82.2 -4.8 43.1 38.0 37.6 42 43 A S S S+ 0 0 4 1,-0.3 13,-3.0 12,-0.1 2,-0.4 0.721 120.2 31.7-102.6 -29.6 39.9 37.9 35.5 43 44 A I E S+D 54 0A 0 11,-0.2 -1,-0.3 -9,-0.2 11,-0.2 -0.971 77.8 119.4-137.0 116.7 40.5 40.9 33.2 44 45 A T E -D 53 0A 15 9,-2.8 9,-2.4 -2,-0.4 2,-0.3 -0.594 50.6 -95.6-150.8-156.2 44.0 42.0 32.1 45 46 A V E -D 52 0A 2 -8,-0.3 7,-0.2 7,-0.3 4,-0.1 -0.945 14.8-150.7-138.0 161.2 46.0 42.5 28.9 46 47 A D S S- 0 0 55 5,-2.6 57,-0.3 2,-0.3 -1,-0.1 0.343 72.3 -23.8 -99.9-122.3 48.5 40.5 26.9 47 48 A F S S+ 0 0 2 83,-0.4 56,-2.4 55,-0.1 2,-0.2 0.933 121.8 39.7 -59.1 -57.6 51.2 42.2 24.8 48 49 A S B > S-I 102 0C 0 54,-0.3 3,-1.7 82,-0.2 -2,-0.3 -0.502 84.3-109.7 -99.7 163.9 49.9 45.6 24.1 49 50 A E T 3 S+ 0 0 23 52,-2.0 53,-0.1 1,-0.3 -1,-0.1 0.791 120.6 43.0 -57.4 -29.1 48.0 48.2 26.2 50 51 A N T 3 S+ 0 0 4 51,-0.3 -32,-2.4 -24,-0.1 2,-1.1 0.249 85.3 102.1-105.1 11.6 44.9 47.5 24.0 51 52 A L E < -C 17 0A 0 -3,-1.7 -5,-2.6 -34,-0.2 -34,-0.2 -0.769 63.8-153.4-100.8 90.8 45.1 43.7 23.8 52 53 A L E -CD 16 45A 1 -36,-2.2 -36,-1.7 -2,-1.1 2,-0.4 -0.281 9.3-163.6 -63.9 145.0 42.4 42.6 26.3 53 54 A E E -CD 15 44A 26 -9,-2.4 -9,-2.8 -38,-0.2 2,-0.5 -0.967 2.7-168.1-136.8 113.8 42.8 39.2 28.0 54 55 A L E -CD 14 43A 5 -40,-2.9 -40,-2.4 -2,-0.4 2,-0.5 -0.903 6.6-170.7-108.3 130.0 39.7 37.8 29.7 55 56 A I E -C 13 0A 41 -13,-3.0 -42,-0.2 -2,-0.5 2,-0.1 -0.965 6.9-155.8-131.9 117.9 40.2 34.8 31.9 56 57 A T - 0 0 8 -44,-2.8 9,-0.1 -2,-0.5 3,-0.1 -0.471 22.3-116.5 -84.4 159.5 37.6 32.6 33.5 57 58 A K - 0 0 79 -2,-0.1 -45,-0.3 1,-0.1 2,-0.2 -0.351 49.3 -79.6 -79.2 170.3 38.0 30.5 36.6 58 59 A P - 0 0 89 0, 0.0 2,-0.3 0, 0.0 -47,-0.2 -0.587 53.6-169.3 -75.2 139.6 37.7 26.7 36.3 59 60 A H B -B 10 0A 43 -49,-2.5 -49,-1.9 -2,-0.2 6,-0.1 -0.933 32.6-132.9-130.8 155.6 34.1 25.4 36.2 60 61 A D S S+ 0 0 90 -2,-0.3 2,-0.3 -51,-0.2 -52,-0.1 0.302 94.3 46.3 -87.9 6.6 32.5 22.0 36.3 61 62 A S S > S- 0 0 30 -51,-0.2 4,-1.5 1,-0.1 -51,-0.1 -0.992 72.7-136.5-145.6 146.4 30.4 22.8 33.3 62 63 A I H > S+ 0 0 8 -2,-0.3 4,-2.8 1,-0.2 5,-0.3 0.893 108.0 61.0 -64.2 -39.8 31.1 24.3 29.9 63 64 A D H > S+ 0 0 100 1,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.900 105.8 45.4 -53.9 -43.7 27.9 26.3 30.3 64 65 A K H > S+ 0 0 111 2,-0.2 4,-2.0 1,-0.2 -1,-0.2 0.825 112.6 50.8 -72.1 -31.6 29.3 28.0 33.4 65 66 A A H X S+ 0 0 0 -4,-1.5 4,-2.1 2,-0.2 -2,-0.2 0.933 114.4 42.6 -69.5 -48.1 32.7 28.7 31.8 66 67 A I H X S+ 0 0 32 -4,-2.8 4,-2.2 1,-0.2 -2,-0.2 0.882 113.8 53.9 -65.7 -37.3 31.2 30.3 28.7 67 68 A G H X S+ 0 0 30 -4,-2.1 4,-2.3 -5,-0.3 -2,-0.2 0.901 108.4 47.9 -64.2 -41.4 28.7 32.2 30.9 68 69 A E H X S+ 0 0 29 -4,-2.0 4,-2.7 2,-0.2 -1,-0.2 0.919 111.5 50.7 -66.2 -41.7 31.5 33.6 33.0 69 70 A L H X S+ 0 0 0 -4,-2.1 4,-2.3 1,-0.2 -2,-0.2 0.898 109.6 50.8 -61.7 -39.1 33.4 34.6 29.9 70 71 A Y H X S+ 0 0 44 -4,-2.2 4,-2.5 2,-0.2 -1,-0.2 0.929 110.9 48.7 -64.4 -43.9 30.2 36.3 28.6 71 72 A Q H X S+ 0 0 49 -4,-2.3 4,-2.6 2,-0.2 -2,-0.2 0.937 111.6 48.7 -60.6 -47.8 29.9 38.2 31.9 72 73 A L H X S+ 0 0 1 -4,-2.7 4,-2.4 1,-0.2 -1,-0.2 0.886 112.0 50.1 -58.8 -41.3 33.5 39.3 31.8 73 74 A S H X S+ 0 0 1 -4,-2.3 4,-2.5 2,-0.2 5,-0.2 0.908 110.4 49.2 -63.0 -45.7 33.1 40.5 28.2 74 75 A A H X S+ 0 0 0 -4,-2.5 4,-2.1 2,-0.2 -2,-0.2 0.912 112.5 47.6 -59.8 -45.7 29.9 42.4 29.0 75 76 A F H X S+ 0 0 5 -4,-2.6 4,-1.0 2,-0.2 -2,-0.2 0.920 111.1 52.1 -63.9 -42.7 31.7 44.1 31.9 76 77 A T H >X S+ 0 0 1 -4,-2.4 3,-1.0 1,-0.2 4,-0.7 0.945 111.5 44.4 -59.9 -50.4 34.7 45.0 29.8 77 78 A L H >< S+ 0 0 2 -4,-2.5 3,-1.0 1,-0.3 -1,-0.2 0.896 108.8 58.3 -62.8 -38.0 32.7 46.6 27.0 78 79 A D H 3< S+ 0 0 73 -4,-2.1 -1,-0.3 1,-0.2 -2,-0.2 0.732 110.3 44.7 -63.3 -21.9 30.6 48.5 29.5 79 80 A N H << S+ 0 0 53 -4,-1.0 -46,-0.4 -3,-1.0 -1,-0.2 0.466 95.8 91.8-101.9 -6.0 33.8 50.0 30.8 80 81 A M S << S- 0 0 11 -3,-1.0 -50,-0.1 -4,-0.7 4,-0.0 -0.561 93.1 -85.5 -84.6 154.5 35.4 50.9 27.5 81 82 A H > - 0 0 113 -2,-0.2 3,-1.9 1,-0.1 -1,-0.1 -0.288 38.9-121.2 -54.3 143.4 35.0 54.3 25.8 82 83 A S T 3 S+ 0 0 107 1,-0.3 -1,-0.1 -4,-0.1 -2,-0.0 0.750 111.4 61.5 -63.5 -22.9 31.8 54.3 23.7 83 84 A D T 3 S+ 0 0 93 -63,-0.0 -62,-1.0 2,-0.0 2,-0.3 0.305 96.0 78.0 -86.1 10.1 33.8 55.0 20.6 84 85 A E E < +G 20 0B 11 -3,-1.9 2,-0.3 -64,-0.2 -64,-0.2 -0.903 55.2 179.4-118.7 149.9 35.8 51.8 20.9 85 86 A I E -G 19 0B 8 -66,-2.8 -66,-2.6 -2,-0.3 2,-0.4 -0.825 32.5-103.2-134.2 170.2 34.7 48.2 20.1 86 87 A I E -G 18 0B 4 356,-0.4 2,-0.8 -2,-0.3 360,-0.2 -0.809 29.2-124.7 -96.8 146.1 36.4 44.8 20.3 87 88 A L - 0 0 2 -70,-2.2 2,-1.6 -2,-0.4 -70,-0.5 -0.817 20.7-153.8 -90.5 108.5 37.8 43.2 17.1 88 89 A N + 0 0 0 -2,-0.8 2,-0.3 350,-0.3 229,-0.1 -0.232 63.1 71.6 -85.1 52.7 36.2 39.8 17.0 89 90 A T S S- 0 0 1 -2,-1.6 -72,-0.3 1,-0.1 44,-0.2 -0.969 79.6-117.6-156.4 162.7 38.8 38.0 15.0 90 91 A S S S+ 0 0 1 223,-0.4 43,-2.4 91,-0.3 -1,-0.1 0.916 92.1 60.8 -73.4 -47.6 42.3 36.6 15.5 91 92 A M S S- 0 0 1 41,-0.2 41,-0.1 93,-0.2 -2,-0.1 -0.603 87.4-117.6 -85.1 144.7 44.3 38.6 13.0 92 93 A P - 0 0 1 0, 0.0 94,-0.8 0, 0.0 3,-0.1 -0.276 22.7-118.6 -74.0 165.4 44.4 42.4 13.3 93 94 A L - 0 0 6 1,-0.3 93,-0.1 -70,-0.2 -70,-0.1 -0.059 68.1 -41.0 -81.3-163.2 43.1 44.7 10.6 94 95 A S S S+ 0 0 42 91,-0.1 2,-0.3 -2,-0.1 -69,-0.3 -0.387 79.8 166.4 -63.7 138.0 45.5 47.1 9.0 95 96 A A - 0 0 16 -3,-0.1 2,-0.4 -71,-0.1 -71,-0.0 -0.997 33.9-135.8-157.5 155.6 47.9 48.5 11.6 96 97 A N > - 0 0 79 -2,-0.3 3,-1.8 1,-0.1 4,-0.4 -0.909 22.7-130.5-114.0 139.0 51.1 50.5 12.1 97 98 A D G > S+ 0 0 78 -2,-0.4 3,-1.0 1,-0.3 -1,-0.1 0.736 103.8 68.0 -63.4 -22.7 53.8 49.5 14.7 98 99 A N G 3 S+ 0 0 109 1,-0.2 -1,-0.3 3,-0.0 -3,-0.0 0.733 99.3 52.0 -65.8 -21.9 53.9 53.1 16.1 99 100 A D G < S+ 0 0 73 -3,-1.8 2,-0.6 2,-0.0 -1,-0.2 0.519 91.8 87.0 -90.6 -8.3 50.4 52.5 17.4 100 101 A I < - 0 0 1 -3,-1.0 2,-0.4 -4,-0.4 27,-0.1 -0.851 60.2-179.8 -95.0 119.0 51.3 49.3 19.2 101 102 A Q - 0 0 95 -2,-0.6 -52,-2.0 26,-0.0 -51,-0.3 -0.977 32.8-110.3-123.3 134.3 52.6 50.0 22.7 102 103 A E B -I 48 0C 24 -2,-0.4 -54,-0.3 -54,-0.2 -55,-0.1 -0.354 49.8 -96.2 -57.1 138.6 53.8 47.5 25.2 103 104 A A - 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0 0 49 -5,-0.4 -5,-2.7 1,-0.1 -1,-0.2 -0.645 52.8-102.9 -86.8 143.4 54.0 7.6 5.6 378 380 A E E +P 371 0I 127 -2,-0.3 2,-0.3 -7,-0.2 -7,-0.2 -0.337 41.6 177.7 -65.7 144.6 52.0 10.0 3.5 379 381 A I E -P 370 0I 19 -9,-2.4 -9,-3.4 -2,-0.0 2,-0.0 -0.981 34.1-108.3-148.6 135.4 48.2 10.1 4.1 380 382 A L E > -P 369 0I 40 -2,-0.3 4,-2.5 -11,-0.2 5,-0.3 -0.360 31.7-121.4 -61.6 140.3 45.6 12.4 2.5 381 383 A L H > S+ 0 0 8 -13,-2.7 4,-2.9 1,-0.2 5,-0.2 0.901 111.9 51.6 -51.1 -46.0 44.2 14.9 4.9 382 384 A K H > S+ 0 0 91 -16,-0.3 4,-2.3 -14,-0.2 -1,-0.2 0.889 110.8 47.7 -61.2 -42.5 40.6 13.7 4.5 383 385 A D H > S+ 0 0 71 2,-0.2 4,-2.2 -3,-0.2 -1,-0.2 0.923 113.8 46.6 -63.6 -45.4 41.7 10.1 5.2 384 386 A Y H X S+ 0 0 0 -4,-2.5 4,-2.6 1,-0.2 5,-0.2 0.920 111.8 52.0 -65.5 -40.9 43.7 11.0 8.3 385 387 A A H X S+ 0 0 0 -4,-2.9 4,-2.8 -5,-0.3 -1,-0.2 0.922 110.3 48.0 -60.8 -44.9 40.9 13.2 9.6 386 388 A L H X S+ 0 0 50 -4,-2.3 4,-2.0 2,-0.2 -1,-0.2 0.854 110.4 51.8 -67.1 -34.8 38.4 10.3 9.2 387 389 A E H X S+ 0 0 76 -4,-2.2 4,-1.6 2,-0.2 -2,-0.2 0.940 113.9 43.7 -64.6 -45.9 40.8 7.9 11.0 388 390 A L H X S+ 0 0 1 -4,-2.6 4,-2.3 1,-0.2 -2,-0.2 0.875 111.9 53.3 -68.6 -38.3 41.1 10.4 13.9 389 391 A F H X S+ 0 0 0 -4,-2.8 4,-2.9 -5,-0.2 -1,-0.2 0.883 103.2 57.4 -62.5 -38.6 37.4 11.1 13.9 390 392 A D H X S+ 0 0 110 -4,-2.0 4,-1.9 1,-0.2 -1,-0.2 0.947 109.8 45.5 -56.6 -44.1 36.7 7.3 14.2 391 393 A E H X S+ 0 0 64 -4,-1.6 4,-1.6 1,-0.2 -2,-0.2 0.930 112.3 49.7 -64.8 -45.9 38.9 7.3 17.4 392 394 A I H X S+ 0 0 0 -4,-2.3 4,-2.9 1,-0.2 -1,-0.2 0.897 109.4 53.0 -62.1 -40.5 37.2 10.4 18.8 393 395 A E H X S+ 0 0 16 -4,-2.9 4,-2.4 2,-0.2 -1,-0.2 0.918 102.5 56.1 -63.0 -43.6 33.7 9.0 18.2 394 396 A A H < S+ 0 0 60 -4,-1.9 4,-0.3 1,-0.2 -1,-0.2 0.929 113.7 42.2 -54.9 -42.9 34.4 5.8 20.0 395 397 A V H >< S+ 0 0 7 -4,-1.6 3,-2.0 1,-0.2 4,-0.3 0.920 108.8 58.2 -70.5 -41.4 35.3 7.9 23.0 396 398 A A H >< S+ 0 0 1 -4,-2.9 3,-1.7 1,-0.3 8,-0.5 0.857 98.0 61.6 -55.4 -37.5 32.4 10.3 22.5 397 399 A K T 3< S+ 0 0 135 -4,-2.4 -1,-0.3 1,-0.3 -2,-0.2 0.652 101.0 53.8 -65.0 -14.7 30.0 7.3 22.8 398 400 A K T < S+ 0 0 70 -3,-2.0 -395,-0.9 -4,-0.3 -1,-0.3 0.437 105.3 66.3 -97.0 -0.5 31.3 6.7 26.3 399 401 A M S < S- 0 0 6 -3,-1.7 -395,-0.2 -4,-0.3 5,-0.1 -0.548 104.2 -59.4-111.2 175.8 30.5 10.3 27.4 400 402 A P >> - 0 0 46 0, 0.0 3,-2.5 0, 0.0 4,-0.6 -0.259 57.4-102.8 -59.3 147.7 27.2 12.2 27.7 401 403 A K H 3> S+ 0 0 154 1,-0.3 4,-2.1 2,-0.2 3,-0.3 0.743 115.6 65.0 -36.2 -46.6 25.0 12.5 24.6 402 404 A E H 3> S+ 0 0 71 1,-0.2 4,-2.0 2,-0.2 -1,-0.3 0.766 95.9 59.8 -57.4 -27.7 26.0 16.1 23.8 403 405 A Y H <> S+ 0 0 16 -3,-2.5 4,-2.2 2,-0.2 -1,-0.2 0.952 106.7 42.9 -68.3 -48.7 29.6 15.0 23.1 404 406 A L H X S+ 0 0 41 -4,-0.6 4,-2.5 -8,-0.5 5,-0.2 0.935 112.3 56.1 -62.9 -43.7 28.8 12.6 20.3 405 407 A D H X S+ 0 0 72 -4,-2.1 4,-1.8 1,-0.2 -1,-0.2 0.914 109.0 46.2 -51.5 -48.7 26.3 15.1 18.9 406 408 A A H X S+ 0 0 1 -4,-2.0 4,-2.0 1,-0.2 -1,-0.2 0.895 110.7 52.4 -64.2 -40.4 29.0 17.8 18.8 407 409 A V H X S+ 0 0 0 -4,-2.2 4,-2.0 2,-0.2 -2,-0.2 0.913 108.0 51.6 -62.2 -41.7 31.6 15.4 17.1 408 410 A E H X S+ 0 0 79 -4,-2.5 4,-0.9 1,-0.2 -1,-0.2 0.893 107.6 52.5 -63.5 -40.4 29.0 14.5 14.4 409 411 A I H >< S+ 0 0 54 -4,-1.8 3,-0.6 -5,-0.2 4,-0.4 0.924 111.2 47.1 -58.7 -44.6 28.5 18.1 13.6 410 412 A Q H >X S+ 0 0 5 -4,-2.0 3,-1.5 1,-0.2 4,-0.5 0.842 101.1 65.4 -67.7 -32.6 32.3 18.6 13.2 411 413 A K H >X S+ 0 0 54 -4,-2.0 4,-1.5 1,-0.3 3,-1.2 0.804 87.8 70.0 -60.3 -29.9 32.6 15.5 11.0 412 414 A R H < - 0 0 72 -4,-1.4 3,-2.2 -5,-0.2 -1,-0.3 -0.816 63.6-169.7-141.2 95.3 32.4 19.1 3.1 417 419 A I G > S+ 0 0 49 -2,-0.3 3,-2.0 1,-0.3 6,-0.3 0.793 83.6 71.9 -56.5 -27.9 35.2 21.6 3.2 418 420 A S G 3 S+ 0 0 72 1,-0.3 -1,-0.3 5,-0.1 -5,-0.1 0.677 88.3 64.3 -64.7 -15.1 32.7 24.4 2.6 419 421 A Q G < S+ 0 0 66 -3,-2.2 -1,-0.3 -7,-0.2 -2,-0.2 0.573 77.7 106.3 -82.7 -12.0 31.4 23.9 6.2 420 422 A T S <> S- 0 0 0 -3,-2.0 4,-2.2 -4,-0.2 5,-0.2 -0.413 79.2-125.1 -67.6 146.3 34.8 24.9 7.7 421 423 A P H > S+ 0 0 6 0, 0.0 4,-2.6 0, 0.0 5,-0.2 0.881 110.3 55.9 -59.3 -38.4 34.8 28.4 9.3 422 424 A S H > S+ 0 0 0 -242,-0.7 4,-1.9 -245,-0.3 5,-0.1 0.879 108.8 46.8 -62.7 -39.4 37.7 29.5 7.1 423 425 A A H > S+ 0 0 12 -6,-0.3 4,-2.3 2,-0.2 -1,-0.2 0.923 112.7 50.1 -65.5 -43.7 35.8 28.6 4.0 424 426 A K H X S+ 0 0 73 -4,-2.2 4,-3.0 1,-0.2 -2,-0.2 0.867 108.6 52.7 -62.1 -39.6 32.7 30.4 5.3 425 427 A I H X S+ 0 0 2 -4,-2.6 4,-2.5 2,-0.2 -1,-0.2 0.935 107.8 50.3 -62.1 -48.2 34.7 33.5 6.1 426 428 A I H X S+ 0 0 15 -4,-1.9 4,-2.3 1,-0.2 -2,-0.2 0.945 114.0 46.1 -56.0 -46.5 36.1 33.7 2.6 427 429 A E H X S+ 0 0 106 -4,-2.3 4,-1.1 1,-0.2 -2,-0.2 0.924 113.6 46.3 -64.1 -46.2 32.6 33.4 1.2 428 430 A L H X S+ 0 0 72 -4,-3.0 4,-0.8 1,-0.2 -1,-0.2 0.820 113.4 53.3 -66.1 -26.8 31.1 36.0 3.5 429 431 A A H X S+ 0 0 2 -4,-2.5 4,-2.1 -5,-0.2 -2,-0.2 0.903 98.8 58.5 -73.5 -45.0 34.0 38.3 2.7 430 432 A R H < S+ 0 0 160 -4,-2.3 -1,-0.2 1,-0.2 -2,-0.2 0.856 97.0 68.8 -54.5 -37.9 33.8 38.2 -1.1 431 433 A Q H < S- 0 0 128 -4,-1.1 -1,-0.2 1,-0.2 -2,-0.2 0.948 128.5 -11.9 -43.6 -76.7 30.3 39.6 -0.8 432 434 A H H < S- 0 0 139 -4,-0.8 4,-0.3 1,-0.3 -1,-0.2 0.068 113.9 -78.0-124.7 28.1 31.0 43.1 0.6 433 435 A G X - 0 0 19 -4,-2.1 4,-2.1 3,-0.1 -1,-0.3 0.224 38.3 -96.9 92.4 148.6 34.7 43.0 1.5 434 436 A Y H > S+ 0 0 4 2,-0.2 4,-2.9 1,-0.2 5,-0.3 0.920 117.5 51.4 -67.8 -45.7 36.6 41.6 4.4 435 437 A K H > S+ 0 0 79 2,-0.2 4,-2.9 1,-0.2 5,-0.2 0.923 112.5 47.2 -59.0 -39.5 37.0 44.8 6.5 436 438 A K H > S+ 0 0 92 -4,-0.3 4,-2.8 2,-0.2 5,-0.3 0.947 112.4 48.8 -70.5 -49.2 33.2 45.5 6.3 437 439 A F H X S+ 0 0 24 -4,-2.1 4,-2.3 1,-0.2 -2,-0.2 0.955 116.2 43.0 -52.2 -54.8 32.3 41.9 7.2 438 440 A I H X S+ 0 0 2 -4,-2.9 4,-2.8 1,-0.2 -350,-0.3 0.884 114.5 48.9 -63.1 -43.9 34.7 41.9 10.2 439 441 A L H X S+ 0 0 9 -4,-2.9 4,-2.8 -5,-0.3 5,-0.2 0.899 111.3 50.1 -66.1 -40.2 33.8 45.4 11.4 440 442 A D H X S+ 0 0 101 -4,-2.8 4,-2.4 -5,-0.2 -2,-0.2 0.936 112.6 47.2 -62.5 -43.2 30.0 44.6 11.2 441 443 A I H X S+ 0 0 32 -4,-2.3 4,-2.6 -5,-0.3 5,-0.2 0.948 114.1 48.7 -59.0 -47.2 30.6 41.4 13.2 442 444 A S H X S+ 0 0 0 -4,-2.8 4,-2.5 1,-0.2 -356,-0.4 0.893 111.7 47.3 -63.9 -40.9 32.7 43.3 15.7 443 445 A R H X S+ 0 0 94 -4,-2.8 4,-2.6 2,-0.2 -1,-0.2 0.895 112.6 50.0 -66.6 -40.5 30.1 46.1 16.1 444 446 A R H X S+ 0 0 183 -4,-2.4 4,-2.5 -5,-0.2 -2,-0.2 0.949 113.5 44.9 -63.0 -50.5 27.3 43.7 16.6 445 447 A V H X S+ 0 0 8 -4,-2.6 4,-2.2 1,-0.2 -2,-0.2 0.906 114.0 49.7 -59.9 -43.9 29.1 41.7 19.2 446 448 A S H X S+ 0 0 0 -4,-2.5 4,-2.1 -5,-0.2 -2,-0.2 0.925 112.7 46.9 -65.2 -40.8 30.3 44.8 21.0 447 449 A Q H X S+ 0 0 100 -4,-2.6 4,-2.1 1,-0.2 -2,-0.2 0.901 108.7 54.9 -69.7 -36.5 26.8 46.2 21.1 448 450 A Q H X S+ 0 0 71 -4,-2.5 4,-1.4 2,-0.2 -1,-0.2 0.927 109.0 48.6 -57.8 -46.8 25.3 42.9 22.3 449 451 A F H < S+ 0 0 0 -4,-2.2 3,-0.2 1,-0.2 -2,-0.2 0.915 113.4 47.0 -61.1 -42.1 27.7 43.0 25.2 450 452 A R H < S+ 0 0 53 -4,-2.1 -1,-0.2 1,-0.2 -2,-0.2 0.812 114.0 47.4 -69.1 -31.4 26.8 46.6 26.0 451 453 A S H < S+ 0 0 83 -4,-2.1 -1,-0.2 -5,-0.2 -2,-0.2 0.653 87.2 112.5 -84.2 -16.1 23.1 45.9 25.8 452 454 A Y S < S- 0 0 88 -4,-1.4 2,-1.8 -3,-0.2 -3,-0.0 -0.335 74.1-125.0 -61.9 135.6 23.3 42.7 27.9 453 455 A E - 0 0 165 -2,-0.1 -1,-0.1 3,-0.0 -2,-0.1 -0.628 27.9-164.1 -82.7 84.4 21.6 43.0 31.3 454 456 A L - 0 0 13 -2,-1.8 5,-0.0 -5,-0.1 -383,-0.0 -0.604 31.6-109.0 -67.3 125.7 24.5 42.1 33.4 455 457 A P >> - 0 0 58 0, 0.0 4,-2.2 0, 0.0 3,-0.9 -0.318 18.7-120.5 -64.1 146.1 22.9 41.2 36.7 456 458 A A H 3> S+ 0 0 85 1,-0.3 4,-2.6 2,-0.2 5,-0.1 0.840 112.7 56.8 -51.1 -39.1 23.5 43.8 39.5 457 459 A A H 3> S+ 0 0 77 2,-0.2 4,-1.7 1,-0.2 -1,-0.3 0.862 107.7 47.2 -63.0 -36.9 25.1 41.1 41.6 458 460 A I H <> S+ 0 0 44 -3,-0.9 4,-2.4 2,-0.2 5,-0.2 0.907 111.1 51.1 -72.6 -42.2 27.7 40.2 38.9 459 461 A V H X S+ 0 0 33 -4,-2.2 4,-2.7 1,-0.2 5,-0.3 0.944 108.5 52.4 -57.9 -47.9 28.4 43.9 38.4 460 462 A A H X S+ 0 0 59 -4,-2.6 4,-1.9 1,-0.2 -1,-0.2 0.906 111.4 46.8 -54.8 -44.8 29.0 44.3 42.2 461 463 A K H X S+ 0 0 129 -4,-1.7 4,-2.4 2,-0.2 -1,-0.2 0.914 113.5 47.0 -64.1 -46.4 31.5 41.4 42.2 462 464 A L H X S+ 0 0 11 -4,-2.4 4,-2.2 1,-0.2 -2,-0.2 0.863 112.0 50.0 -69.0 -36.7 33.4 42.6 39.2 463 465 A K H X S+ 0 0 135 -4,-2.7 4,-2.9 2,-0.2 -1,-0.2 0.874 109.9 50.9 -67.7 -38.1 33.6 46.2 40.5 464 466 A D H X S+ 0 0 103 -4,-1.9 4,-3.2 -5,-0.3 5,-0.2 0.952 110.3 50.1 -63.6 -45.9 34.9 44.9 43.9 465 467 A Q H X S+ 0 0 43 -4,-2.4 4,-2.1 2,-0.2 -2,-0.2 0.917 111.8 48.0 -55.3 -46.2 37.5 42.8 42.0 466 468 A A H X S+ 0 0 6 -4,-2.2 4,-1.6 2,-0.2 -430,-0.5 0.968 113.7 46.4 -60.2 -53.4 38.6 45.9 40.0 467 469 A G H X S+ 0 0 44 -4,-2.9 4,-1.8 1,-0.2 3,-0.2 0.906 112.6 50.6 -54.0 -46.3 38.8 48.1 43.1 468 470 A Q H X S+ 0 0 108 -4,-3.2 4,-2.8 1,-0.2 -1,-0.2 0.858 103.7 58.3 -64.0 -35.6 40.7 45.4 45.0 469 471 A S H X S+ 0 0 4 -4,-2.1 4,-2.2 -5,-0.2 -1,-0.2 0.885 104.8 52.4 -62.4 -35.3 43.2 45.1 42.1 470 472 A V H X S+ 0 0 53 -4,-1.6 4,-1.7 -3,-0.2 -2,-0.2 0.944 111.9 44.3 -64.8 -46.9 44.0 48.8 42.5 471 473 A A H X S+ 0 0 49 -4,-1.8 4,-1.9 1,-0.2 -2,-0.2 0.897 112.8 52.8 -63.8 -42.5 44.7 48.3 46.2 472 474 A A H X S+ 0 0 26 -4,-2.8 4,-2.0 1,-0.2 -1,-0.2 0.875 106.8 51.2 -62.3 -40.4 46.7 45.1 45.6 473 475 A E H X S+ 0 0 21 -4,-2.2 4,-2.1 1,-0.2 -1,-0.2 0.891 108.5 52.2 -67.4 -34.9 49.0 46.8 43.0 474 476 A K H X S+ 0 0 136 -4,-1.7 4,-2.2 1,-0.2 -1,-0.2 0.895 107.9 52.3 -65.8 -38.1 49.7 49.6 45.5 475 477 A E H X S+ 0 0 114 -4,-1.9 4,-2.9 2,-0.2 -2,-0.2 0.911 107.0 52.1 -62.7 -43.0 50.7 47.0 48.1 476 478 A L H X S+ 0 0 44 -4,-2.0 4,-1.0 1,-0.2 -367,-0.2 0.942 110.3 48.6 -58.9 -46.1 53.1 45.3 45.6 477 479 A V H < S+ 0 0 58 -4,-2.1 3,-0.4 1,-0.2 -1,-0.2 0.907 114.9 45.4 -59.7 -42.8 54.8 48.7 45.0 478 480 A A H < S+ 0 0 77 -4,-2.2 -2,-0.2 1,-0.2 -1,-0.2 0.867 112.0 50.5 -68.8 -39.1 55.0 49.4 48.7 479 481 A N H < S+ 0 0 100 -4,-2.9 2,-0.3 -5,-0.1 -1,-0.2 0.530 81.0 112.0 -81.6 -7.0 56.3 45.9 49.6 480 482 A D < + 0 0 52 -4,-1.0 3,-0.1 -3,-0.4 -3,-0.0 -0.512 30.6 163.6 -65.7 129.1 59.1 45.8 47.1 481 483 A K + 0 0 168 -2,-0.3 -1,-0.2 2,-0.1 2,-0.1 0.707 55.7 61.8-110.4 -42.5 62.5 45.9 48.8 482 484 A I S S- 0 0 24 1,-0.1 -373,-0.1 2,-0.0 2,-0.0 -0.397 86.5-101.4 -88.1 162.8 64.9 44.8 46.1 483 485 A S > - 0 0 52 -2,-0.1 4,-2.2 1,-0.1 5,-0.1 -0.306 32.4-110.2 -75.0 163.0 65.7 46.3 42.7 484 486 A L H > S+ 0 0 9 2,-0.2 4,-2.3 1,-0.2 5,-0.2 0.861 120.0 56.9 -58.3 -41.7 64.2 45.0 39.5 485 487 A D H > S+ 0 0 67 1,-0.2 4,-2.4 2,-0.2 -1,-0.2 0.939 109.7 44.3 -58.7 -45.8 67.6 43.7 38.5 486 488 A E H > S+ 0 0 88 2,-0.2 4,-2.4 1,-0.2 -2,-0.2 0.869 111.1 54.6 -63.9 -40.1 67.7 41.6 41.7 487 489 A Y H X S+ 0 0 45 -4,-2.2 4,-1.6 2,-0.2 -1,-0.2 0.862 109.9 46.4 -61.9 -41.0 64.1 40.5 41.2 488 490 A I H X S+ 0 0 0 -4,-2.3 4,-1.9 2,-0.2 -2,-0.2 0.934 112.4 50.6 -66.8 -47.0 65.0 39.2 37.7 489 491 A N H X S+ 0 0 83 -4,-2.4 4,-2.4 1,-0.2 -2,-0.2 0.868 108.2 52.6 -59.1 -40.8 68.1 37.5 39.0 490 492 A R H X S+ 0 0 138 -4,-2.4 4,-1.7 2,-0.2 -1,-0.2 0.884 104.2 57.9 -62.7 -41.9 66.1 35.8 41.8 491 493 A Y H < S+ 0 0 21 -4,-1.6 3,-0.5 1,-0.2 4,-0.3 0.978 114.5 35.8 -51.2 -57.4 63.7 34.5 39.2 492 494 A Y H >< S+ 0 0 41 -4,-1.9 3,-1.0 1,-0.2 -2,-0.2 0.845 113.8 57.3 -68.4 -33.7 66.4 32.7 37.2 493 495 A K H >< S+ 0 0 127 -4,-2.4 3,-1.7 1,-0.2 4,-0.4 0.778 89.9 75.2 -68.7 -25.9 68.4 31.7 40.4 494 496 A S G >< S+ 0 0 52 -4,-1.7 3,-0.6 -3,-0.5 4,-0.5 0.737 88.2 59.7 -58.8 -25.9 65.4 29.8 41.8 495 497 A S G < S+ 0 0 9 -3,-1.0 -1,-0.3 -4,-0.3 -2,-0.1 0.473 82.4 77.1 -86.4 -3.8 65.9 26.9 39.4 496 498 A K G < S+ 0 0 150 -3,-1.7 3,-0.2 1,-0.2 -1,-0.2 0.810 107.9 36.3 -70.6 -26.6 69.5 26.0 40.5 497 499 A G S < S+ 0 0 74 -3,-0.6 -2,-0.2 -4,-0.4 -1,-0.2 0.589 114.8 53.5 -97.1 -19.3 67.6 24.4 43.4 498 500 A a 0 0 6 -4,-0.5 -1,-0.2 1,-0.2 -2,-0.2 0.004 360.0 360.0-101.9 26.7 64.6 23.1 41.4 499 501 A C 0 0 93 -3,-0.2 -1,-0.2 -257,-0.0 -2,-0.1 -0.105 360.0 360.0 176.0 360.0 67.0 21.4 39.0