==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=7-JUN-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER LIGASE/LIGASE INHIBITOR 08-JAN-13 4IOL . COMPND 2 MOLECULE: FORMATE--TETRAHYDROFOLATE LIGASE; . SOURCE 2 ORGANISM_SCIENTIFIC: MOORELLA THERMOACETICA; . AUTHOR B.STEC . 1114 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 38466.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 765 68.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 86 7.7 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 83 7.5 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 3 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 8 0.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 1 0.1 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 0.2 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 . 54 4.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 138 12.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 302 27.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 35 3.1 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 5 5 8 2 1 2 4 2 4 1 0 0 0 0 1 0 2 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 3 0 6 4 6 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 . 7 8 5 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 0 ANTIPARALLEL BRIDGES PER LADDER . 8 2 2 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 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 3 A K 0 0 262 0, 0.0 410,-0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 -57.4 76.9 50.7 24.5 2 4 A V - 0 0 41 1,-0.1 410,-0.0 0, 0.0 111,-0.0 -0.719 360.0-126.9 -83.8 125.9 74.5 47.8 23.3 3 5 A P - 0 0 47 0, 0.0 2,-0.1 0, 0.0 -1,-0.1 0.186 35.0 -79.0 -57.2-172.7 74.1 47.8 19.5 4 6 A S > - 0 0 46 1,-0.1 4,-1.7 108,-0.0 5,-0.1 -0.466 40.9-107.1 -85.3 165.8 70.7 47.8 17.7 5 7 A D H > S+ 0 0 40 2,-0.2 4,-2.0 1,-0.2 -1,-0.1 0.868 118.6 45.3 -57.7 -44.7 68.6 44.7 17.3 6 8 A I H > S+ 0 0 35 2,-0.2 4,-0.7 1,-0.2 5,-0.2 0.898 110.0 54.6 -72.7 -38.8 69.2 44.3 13.5 7 9 A E H >> S+ 0 0 118 1,-0.2 4,-1.7 2,-0.2 3,-0.7 0.897 111.0 47.1 -54.0 -44.1 72.9 44.9 14.0 8 10 A I H 3X S+ 0 0 6 -4,-1.7 4,-1.6 1,-0.2 -2,-0.2 0.896 104.9 58.6 -68.0 -41.8 73.0 42.1 16.5 9 11 A A H 3< S+ 0 0 9 -4,-2.0 111,-0.3 1,-0.2 -1,-0.2 0.587 113.2 39.5 -67.3 -10.6 71.0 39.6 14.4 10 12 A Q H << S+ 0 0 134 -4,-0.7 -1,-0.2 -3,-0.7 -2,-0.2 0.732 108.8 57.5-111.0 -35.5 73.6 39.8 11.6 11 13 A A H < S+ 0 0 78 -4,-1.7 -2,-0.2 -5,-0.2 -3,-0.1 0.932 89.3 86.0 -56.5 -50.8 76.8 39.9 13.6 12 14 A A S < S- 0 0 30 -4,-1.6 2,-0.4 1,-0.1 250,-0.1 -0.286 81.9-121.2 -67.0 132.1 76.2 36.6 15.4 13 15 A K - 0 0 177 248,-0.1 2,-0.3 -2,-0.1 -1,-0.1 -0.597 22.5-152.4 -77.4 124.7 77.2 33.3 13.7 14 16 A M - 0 0 45 -2,-0.4 247,-0.1 248,-0.1 3,-0.0 -0.734 11.0-134.1 -87.7 144.7 74.4 30.9 13.1 15 17 A K - 0 0 100 -2,-0.3 5,-0.1 1,-0.1 248,-0.0 -0.809 36.0 -91.2 -98.5 138.3 75.2 27.2 13.0 16 18 A P >> - 0 0 42 0, 0.0 3,-1.4 0, 0.0 4,-1.1 -0.194 37.0-133.4 -39.8 127.3 73.8 25.0 10.2 17 19 A V H 3> S+ 0 0 0 19,-2.3 4,-3.9 1,-0.3 5,-0.2 0.804 101.4 72.6 -61.9 -25.4 70.5 23.8 11.8 18 20 A M H 3> S+ 0 0 41 18,-0.5 4,-2.7 1,-0.2 -1,-0.3 0.849 98.4 49.1 -60.4 -31.1 71.3 20.3 10.6 19 21 A E H <> S+ 0 0 111 -3,-1.4 4,-4.0 2,-0.2 -1,-0.2 0.962 111.1 46.6 -66.3 -54.8 74.0 20.3 13.3 20 22 A L H X S+ 0 0 20 -4,-1.1 4,-0.5 1,-0.2 -2,-0.2 0.914 113.0 53.6 -54.3 -42.6 71.6 21.5 16.0 21 23 A A H ><>S+ 0 0 0 -4,-3.9 3,-1.7 2,-0.2 5,-1.6 0.954 112.1 41.2 -53.3 -57.3 69.3 18.9 14.7 22 24 A R H ><5S+ 0 0 149 -4,-2.7 3,-2.8 1,-0.3 -2,-0.2 0.926 106.8 64.5 -61.2 -43.4 71.8 16.2 15.0 23 25 A G H 3<5S+ 0 0 54 -4,-4.0 -1,-0.3 1,-0.3 -2,-0.2 0.618 103.7 48.5 -51.7 -15.8 72.9 17.6 18.4 24 26 A L T <<5S- 0 0 14 -3,-1.7 -1,-0.3 -4,-0.5 -2,-0.2 0.447 126.2 -97.8-107.0 -2.7 69.4 16.8 19.7 25 27 A G T < 5S+ 0 0 44 -3,-2.8 2,-0.6 -4,-0.3 -3,-0.2 0.801 72.9 150.8 85.3 34.6 69.3 13.2 18.4 26 28 A I < - 0 0 1 -5,-1.6 -1,-0.3 -6,-0.1 -2,-0.1 -0.905 41.7-132.1-102.4 120.0 67.4 14.1 15.3 27 29 A Q > - 0 0 72 -2,-0.6 3,-1.8 1,-0.1 4,-0.2 -0.384 17.5-118.6 -67.2 144.2 68.0 11.9 12.3 28 30 A E G > S+ 0 0 65 1,-0.3 3,-1.9 2,-0.2 -1,-0.1 0.856 113.5 64.9 -47.7 -39.2 68.8 13.4 8.9 29 31 A D G 3 S+ 0 0 121 1,-0.3 -1,-0.3 3,-0.0 -2,-0.1 0.298 100.9 54.0 -73.9 16.8 65.6 11.7 7.5 30 32 A E G < S+ 0 0 13 -3,-1.8 12,-2.4 1,-0.1 2,-0.4 0.349 94.0 79.2-129.6 -1.5 63.6 13.9 9.9 31 33 A V E < -A 41 0A 12 -3,-1.9 2,-0.5 10,-0.2 10,-0.2 -0.956 50.5-173.5-118.3 128.0 64.9 17.3 8.8 32 34 A E E -A 40 0A 57 8,-1.6 8,-2.2 -2,-0.4 2,-0.1 -0.995 25.6-138.1-118.9 117.9 63.8 19.2 5.8 33 35 A L E -A 39 0A 37 -2,-0.5 560,-1.9 6,-0.2 2,-0.3 -0.421 20.1-165.8 -80.5 150.6 65.9 22.4 5.3 34 36 A Y B S-K 592 0B 19 4,-2.4 3,-0.3 1,-0.6 558,-0.2 -0.806 81.3 -46.4-125.6 82.2 64.7 25.8 4.3 35 37 A G S S- 0 0 8 556,-1.5 -1,-0.6 -2,-0.3 3,-0.5 -0.383 94.7 -58.9 69.1-164.0 68.2 27.1 3.5 36 38 A K S S+ 0 0 88 1,-0.2 -19,-2.3 -3,-0.1 -18,-0.5 0.829 132.9 48.7 -81.8 -30.4 70.9 26.3 6.0 37 39 A Y S S+ 0 0 75 -3,-0.3 2,-0.3 -21,-0.2 -1,-0.2 0.073 103.9 56.5-108.0 23.6 69.4 28.1 9.0 38 40 A K + 0 0 11 -3,-0.5 -4,-2.4 220,-0.1 2,-0.3 -0.989 54.8 168.6-151.6 147.8 65.8 26.8 9.1 39 41 A A E -AB 33 257A 0 218,-1.0 218,-2.8 -2,-0.3 2,-0.5 -0.988 29.5-135.1-160.8 144.1 64.3 23.3 9.2 40 42 A K E -AB 32 256A 1 -8,-2.2 -8,-1.6 -2,-0.3 2,-0.4 -0.910 28.1-144.2 -99.3 133.6 61.0 21.6 9.8 41 43 A I E -A 31 0A 0 214,-1.9 -10,-0.2 -2,-0.5 2,-0.0 -0.749 22.3-106.5 -99.1 141.3 61.3 18.6 12.1 42 44 A S >> - 0 0 19 -12,-2.4 3,-1.4 -2,-0.4 4,-0.6 -0.320 7.9-135.6 -68.7 144.8 59.3 15.4 11.5 43 45 A L H 3> S+ 0 0 36 1,-0.2 4,-1.7 2,-0.2 3,-0.2 0.704 103.1 78.2 -63.9 -18.5 56.3 14.5 13.7 44 46 A D H 3> S+ 0 0 100 1,-0.2 4,-2.8 2,-0.2 -1,-0.2 0.785 84.0 63.3 -55.9 -31.1 58.0 11.1 13.5 45 47 A V H <> S+ 0 0 0 -3,-1.4 4,-1.1 2,-0.2 -1,-0.2 0.922 102.0 46.0 -61.7 -51.0 60.5 12.3 16.2 46 48 A Y H >< S+ 0 0 61 -4,-0.6 3,-0.8 1,-0.2 4,-0.5 0.945 114.3 50.6 -60.2 -44.5 57.9 12.8 18.8 47 49 A R H >< S+ 0 0 168 -4,-1.7 3,-1.0 1,-0.3 -2,-0.2 0.907 108.7 50.0 -60.6 -42.6 56.5 9.4 18.0 48 50 A R H 3< S+ 0 0 96 -4,-2.8 -1,-0.3 1,-0.2 -2,-0.2 0.697 118.2 40.5 -75.0 -8.5 59.9 7.7 18.1 49 51 A L T X< S+ 0 0 26 -4,-1.1 3,-2.0 -3,-0.8 -1,-0.2 0.265 75.4 122.8-116.8 11.7 60.4 9.3 21.6 50 52 A K T < S+ 0 0 100 -3,-1.0 -1,-0.1 -4,-0.5 -2,-0.1 0.732 79.8 43.7 -36.8 -35.1 56.9 8.8 22.9 51 53 A D T 3 S+ 0 0 137 -4,-0.2 -1,-0.3 -3,-0.2 -2,-0.1 0.484 85.9 102.4-106.5 -2.9 58.3 6.9 25.9 52 54 A K S < S- 0 0 125 -3,-2.0 2,-0.1 1,-0.1 -3,-0.0 -0.385 82.6 -98.5 -65.3 153.4 61.3 8.9 27.0 53 55 A P - 0 0 114 0, 0.0 2,-0.3 0, 0.0 -1,-0.1 -0.483 38.9-107.6 -75.3 156.2 60.7 11.0 30.0 54 56 A D - 0 0 85 -2,-0.1 237,-0.2 1,-0.1 236,-0.1 -0.549 26.3-126.8 -77.4 139.4 59.8 14.7 29.7 55 57 A G - 0 0 12 235,-2.2 2,-0.4 238,-0.5 240,-0.3 -0.086 49.2 -69.9 -63.7-178.6 62.3 17.4 30.5 56 58 A K E -c 295 0A 76 238,-3.2 240,-3.0 267,-0.0 2,-0.5 -0.655 46.2-139.8 -78.7 131.7 61.3 20.1 32.9 57 59 A L E -c 296 0A 3 265,-0.4 267,-2.9 -2,-0.4 268,-1.4 -0.851 19.9-174.8 -95.1 128.1 58.7 22.6 31.6 58 60 A I E -cd 297 325A 0 238,-2.5 240,-2.1 -2,-0.5 2,-0.4 -0.991 8.8-155.2-128.6 119.1 59.3 26.2 32.5 59 61 A L E -cd 298 326A 0 266,-1.6 268,-3.4 -2,-0.5 2,-0.5 -0.819 2.1-153.0-100.6 136.0 56.7 28.9 31.6 60 62 A V E +cd 299 327A 0 238,-1.8 240,-1.3 -2,-0.4 2,-0.2 -0.900 30.5 148.6-109.2 135.3 57.7 32.5 31.2 61 63 A T E - d 0 328A 0 266,-2.8 268,-2.5 -2,-0.5 2,-0.3 -0.805 26.0-134.9-150.3-176.9 54.9 35.0 31.9 62 64 A A E - d 0 329A 0 266,-0.3 242,-3.5 240,-0.3 243,-0.3 -0.968 20.2 -94.7-148.4 163.2 54.5 38.6 33.2 63 65 A I S S- 0 0 2 266,-1.9 266,-0.1 -2,-0.3 -1,-0.1 -0.033 80.7 -49.0 -57.6 178.2 52.8 41.1 35.3 64 66 A T - 0 0 0 239,-0.1 -1,-0.2 1,-0.1 428,-0.1 -0.383 69.3-113.1 -64.0 125.2 50.1 43.2 33.6 65 67 A P - 0 0 5 0, 0.0 -1,-0.1 0, 0.0 238,-0.1 -0.150 31.8-171.7 -54.5 149.2 51.2 44.7 30.3 66 68 A T > - 0 0 8 1,-0.0 3,-0.9 272,-0.0 4,-0.0 -0.765 43.1-104.8-124.8 175.0 51.6 48.4 29.7 67 69 A P T 3 S+ 0 0 91 0, 0.0 3,-0.1 0, 0.0 -1,-0.0 0.758 112.9 80.5 -71.8 -18.7 52.3 50.3 26.5 68 70 A A T 3 S- 0 0 44 1,-0.1 2,-0.0 266,-0.0 265,-0.0 0.622 107.7-110.5 -54.0 -18.7 55.8 50.5 27.9 69 71 A G < - 0 0 41 -3,-0.9 265,-0.2 265,-0.0 -1,-0.1 0.067 25.6-137.7 83.7 151.6 56.8 46.9 26.8 70 72 A E - 0 0 46 -3,-0.1 310,-0.2 -4,-0.0 264,-0.1 0.857 25.0-110.5-117.3 -60.3 57.3 44.2 29.5 71 73 A G > + 0 0 13 308,-0.1 4,-1.6 258,-0.0 5,-0.1 0.438 68.3 122.7 144.7 7.6 60.2 41.8 29.1 72 74 A K H >> S+ 0 0 20 2,-0.2 4,-2.5 1,-0.2 3,-0.7 0.964 71.9 39.5 -72.1 -65.5 58.9 38.4 28.3 73 75 A T H 3> S+ 0 0 44 1,-0.3 4,-2.5 2,-0.2 5,-0.2 0.888 117.2 55.1 -52.9 -37.6 60.2 37.0 25.0 74 76 A T H 3> S+ 0 0 16 1,-0.2 4,-2.4 2,-0.2 -1,-0.3 0.852 108.7 45.9 -67.0 -37.8 63.6 38.4 25.9 75 77 A T H S+ 0 0 0 -4,-1.9 5,-2.1 2,-0.2 -2,-0.2 0.898 107.6 51.8 -67.1 -40.4 70.9 27.3 31.1 84 86 A A H ><5S+ 0 0 36 -4,-1.8 3,-1.3 2,-0.2 -1,-0.2 0.919 110.5 49.3 -59.4 -44.8 72.9 26.2 28.0 85 87 A R H 3<5S+ 0 0 117 -4,-2.0 -2,-0.2 1,-0.2 -1,-0.2 0.960 104.8 57.6 -54.7 -51.3 75.8 28.1 29.5 86 88 A L T 3<5S- 0 0 44 -4,-2.9 -1,-0.2 1,-0.1 -2,-0.2 0.464 126.3-104.9 -63.2 -1.4 75.1 26.2 32.8 87 89 A G T < 5S+ 0 0 64 -3,-1.3 -3,-0.2 1,-0.3 -1,-0.1 0.216 73.1 144.3 102.4 -10.6 75.6 23.0 30.8 88 90 A K < - 0 0 69 -5,-2.1 2,-1.0 -6,-0.2 -1,-0.3 -0.295 58.2-120.4 -69.3 140.3 71.9 22.1 30.6 89 91 A R + 0 0 110 -2,-0.0 206,-1.4 207,-0.0 205,-1.3 -0.733 55.4 166.5 -78.8 103.6 70.3 20.4 27.6 90 92 A V E -e 295 0A 7 -2,-1.0 2,-0.3 204,-0.2 206,-0.2 -0.958 27.4-175.9-133.1 139.9 67.8 23.2 26.9 91 93 A M E -e 296 0A 0 204,-2.2 206,-2.3 -2,-0.4 2,-0.4 -0.944 15.5-145.4-123.5 156.6 65.4 24.3 24.1 92 94 A V E -ef 297 266A 0 173,-1.2 175,-2.5 -2,-0.3 2,-0.5 -0.979 8.2-153.3-118.1 137.0 63.2 27.3 23.9 93 95 A C E + f 0 267A 0 204,-3.0 206,-0.4 -2,-0.4 2,-0.3 -0.951 21.8 173.1-107.3 125.9 59.8 27.3 22.2 94 96 A L E - f 0 268A 5 173,-2.9 175,-2.0 -2,-0.5 188,-0.2 -0.822 30.1-107.4-130.2 165.9 58.4 30.5 20.8 95 97 A R - 0 0 67 -2,-0.3 176,-0.2 173,-0.2 175,-0.2 -0.534 31.7-116.5 -87.4 156.3 55.5 31.8 18.7 96 98 A E - 0 0 7 174,-3.4 28,-0.1 -2,-0.2 -1,-0.0 -0.853 33.3-126.7 -89.1 129.6 55.8 33.0 15.1 97 99 A P - 0 0 46 0, 0.0 2,-0.1 0, 0.0 173,-0.1 -0.255 25.9-103.8 -72.0 156.9 55.0 36.7 14.8 98 100 A S - 0 0 16 1,-0.1 4,-0.5 33,-0.0 72,-0.0 -0.423 17.6-129.3 -75.1 156.1 52.4 37.8 12.3 99 101 A L S > S+ 0 0 1 1,-0.1 3,-0.8 2,-0.1 4,-0.4 0.889 95.9 79.4 -66.9 -38.3 53.6 39.4 9.1 100 102 A G G >> S+ 0 0 2 69,-0.8 3,-2.5 1,-0.2 4,-0.8 0.821 84.4 51.0 -35.3 -72.7 51.2 42.3 9.8 101 103 A P G >4 S+ 0 0 42 0, 0.0 3,-1.2 0, 0.0 5,-0.3 0.818 94.2 75.1 -38.8 -46.0 53.0 44.5 12.4 102 104 A S G <4 S+ 0 0 2 -3,-0.8 5,-0.4 -4,-0.5 -2,-0.2 0.719 105.7 35.3 -42.3 -29.1 56.2 44.6 10.2 103 105 A F G <4 S+ 0 0 0 -3,-2.5 439,-1.6 -4,-0.4 438,-0.4 0.644 127.9 24.1-106.3 -17.6 54.4 47.1 7.9 104 106 A G S << S+ 0 0 3 -3,-1.2 437,-0.9 -4,-0.8 3,-0.1 0.489 129.4 8.4-107.6-108.5 52.3 49.2 10.2 105 107 A I S S- 0 0 118 430,-0.2 2,-0.3 1,-0.2 -3,-0.1 0.915 118.3 -61.1 -37.1 -71.3 53.1 49.7 13.9 106 108 A K - 0 0 112 -5,-0.3 2,-0.6 2,-0.0 -3,-0.2 -0.881 27.7-126.7 177.2 144.2 56.5 48.0 13.9 107 109 A G + 0 0 4 449,-0.5 2,-0.2 -5,-0.4 -8,-0.0 -0.937 37.6 175.4 -99.3 116.0 58.6 44.8 13.3 108 110 A G - 0 0 44 -2,-0.6 4,-0.1 1,-0.2 -6,-0.1 -0.641 34.3 -83.7-109.4 174.0 60.7 44.1 16.4 109 111 A A - 0 0 19 2,-0.3 2,-2.0 -2,-0.2 -1,-0.2 -0.237 38.8-103.2 -72.4 163.8 63.0 41.1 17.1 110 112 A A S S- 0 0 14 7,-0.5 7,-1.8 -37,-0.0 2,-0.5 -0.655 110.7 -20.6 -78.3 75.4 61.9 37.6 18.4 111 113 A G E S-L 116 0C 15 -2,-2.0 5,-0.3 5,-0.2 -2,-0.3 -0.979 94.9-119.5 116.5-132.2 63.4 38.9 21.6 112 114 A G E > +L 115 0C 3 3,-2.7 3,-2.6 -2,-0.5 -108,-0.0 -0.902 63.4 15.6 162.7 167.9 65.8 41.8 21.5 113 115 A G T 3 S- 0 0 0 -2,-0.3 298,-0.2 1,-0.3 297,-0.1 -0.197 130.7 -19.0 42.9-123.4 69.3 42.9 22.3 114 116 A Y T 3 S+ 0 0 83 296,-2.2 300,-0.4 295,-0.3 2,-0.3 -0.035 127.4 78.6-101.0 28.6 71.3 39.8 22.9 115 117 A A E < +L 112 0C 0 -3,-2.6 -3,-2.7 295,-0.2 2,-0.3 -0.775 66.4 128.5-140.0 84.5 68.4 37.6 23.5 116 118 A Q E -L 111 0C 0 -2,-0.3 145,-1.0 -5,-0.3 2,-0.3 -0.990 52.4-135.7-145.3 142.7 67.0 36.8 20.1 117 119 A V E -G 260 0A 0 -7,-1.8 -7,-0.5 -2,-0.3 143,-0.3 -0.795 49.7-108.5 -94.2 146.8 66.0 33.8 18.1 118 120 A V E S+G 259 0A 3 141,-3.3 141,-1.7 -2,-0.3 148,-0.1 -0.937 86.0 52.2-147.8 162.2 67.3 34.0 14.5 119 121 A P > - 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0 0 61 -3,-1.5 -2,-0.2 1,-0.1 -3,-0.2 0.410 60.8-107.6 109.4 0.3 21.9 25.3 -4.6 153 155 A N ><< + 0 0 28 -5,-1.7 3,-2.6 -4,-0.8 -4,-0.2 0.796 48.7 175.6 45.6 44.1 22.6 25.6 -0.9 154 156 A V T 3 S+ 0 0 111 -6,-0.4 -1,-0.1 1,-0.3 -5,-0.1 0.769 76.2 52.3 -43.5 -40.9 21.8 21.9 -0.1 155 157 A L T 3 S- 0 0 51 -7,-0.1 -1,-0.3 2,-0.0 -2,-0.1 0.577 106.5-130.7 -78.3 -8.2 22.8 22.2 3.6 156 158 A N < + 0 0 75 -3,-2.6 73,-1.5 1,-0.2 2,-0.3 0.884 35.9 179.3 58.3 44.8 20.4 25.2 3.9 157 159 A I B -M 228 0D 0 71,-0.2 71,-0.3 -12,-0.1 -1,-0.2 -0.608 31.6-129.2 -67.1 131.5 22.9 27.5 5.7 158 160 A D > - 0 0 14 69,-2.5 3,-2.8 -2,-0.3 69,-0.4 -0.814 18.4-144.9 -78.5 109.0 21.2 30.9 6.3 159 161 A P G > S+ 0 0 15 0, 0.0 3,-1.3 0, 0.0 -1,-0.2 0.770 94.3 63.1 -44.4 -28.1 24.0 33.1 4.8 160 162 A R G 3 S+ 0 0 189 1,-0.3 31,-0.0 31,-0.1 -3,-0.0 0.629 95.3 56.0 -84.1 -13.7 23.3 35.6 7.5 161 163 A T G < S+ 0 0 47 -3,-2.8 2,-0.3 66,-0.3 -1,-0.3 0.248 75.9 134.8 -96.4 11.9 24.3 33.4 10.4 162 164 A I < + 0 0 21 -3,-1.3 64,-0.3 -4,-0.2 63,-0.1 -0.476 26.7 175.3 -72.5 123.9 27.8 32.7 9.0 163 165 A T + 0 0 79 62,-3.5 2,-0.9 -2,-0.3 63,-0.2 0.544 51.8 98.2-100.8 -16.4 30.5 33.0 11.6 164 166 A W - 0 0 10 61,-1.9 61,-0.1 -23,-0.1 -2,-0.1 -0.660 55.0-179.4 -79.0 108.1 33.4 31.9 9.5 165 167 A R - 0 0 63 -2,-0.9 2,-0.3 1,-0.1 30,-0.2 0.061 25.7-103.1 -88.0-158.4 35.1 35.0 8.3 166 168 A R E -n 195 0E 0 28,-2.1 30,-2.6 -24,-0.1 2,-0.3 -0.766 30.7-142.7-120.6 173.5 38.1 35.3 6.0 167 169 A V E +n 196 0E 0 28,-0.3 2,-0.3 -2,-0.3 30,-0.2 -0.967 20.0 173.9-141.5 152.3 41.7 36.1 6.9 168 170 A I E -n 197 0E 10 28,-1.5 30,-0.7 -2,-0.3 4,-0.2 -0.947 34.3-129.5-154.6 142.4 44.7 38.0 5.6 169 171 A D S S+ 0 0 3 -2,-0.3 -69,-0.8 28,-0.3 2,-0.3 0.059 80.2 93.0 -92.2 32.8 48.0 38.5 7.5 170 172 A L S S- 0 0 4 -71,-0.1 2,-1.4 26,-0.1 -2,-0.2 -0.833 86.3-110.6-115.8 154.9 47.9 42.2 6.9 171 173 A N + 0 0 4 -2,-0.3 2,-0.6 -71,-0.2 365,-0.6 -0.674 54.2 159.6 -82.2 85.3 46.6 45.0 9.1 172 174 A D > + 0 0 4 -2,-1.4 3,-1.5 -4,-0.2 23,-0.2 -0.781 20.5 176.3-119.5 92.4 43.7 46.0 6.8 173 175 A R G > S+ 0 0 34 -2,-0.6 3,-2.9 1,-0.3 4,-0.4 0.900 77.7 67.1 -56.9 -43.3 40.9 47.9 8.5 174 176 A A G 3 S+ 0 0 2 1,-0.3 565,-2.4 527,-0.2 566,-0.3 0.613 98.2 55.6 -57.2 -11.6 38.9 48.4 5.3 175 177 A L G < S+ 0 0 3 -3,-1.5 20,-2.0 563,-0.2 -1,-0.3 0.487 78.9 89.8-101.8 -2.8 38.3 44.7 5.3 176 178 A R S < S+ 0 0 46 -3,-2.9 2,-0.5 18,-0.3 -1,-0.1 0.871 98.7 28.8 -62.8 -40.2 36.7 44.3 8.7 177 179 A N S S+ 0 0 60 -4,-0.4 563,-1.9 563,-0.3 562,-0.4 -0.962 81.5 151.1-127.6 114.6 33.2 44.9 7.3 178 180 A I E -O 193 0F 2 15,-3.7 15,-2.3 -2,-0.5 2,-0.5 -0.904 38.0-138.7-138.0 163.5 32.4 43.9 3.8 179 181 A V E +OP 192 737F 33 558,-2.4 558,-2.4 -2,-0.3 13,-0.2 -0.998 31.3 176.0-123.1 129.3 29.6 42.7 1.6 180 182 A I E +O 191 0F 0 11,-2.7 11,-2.1 -2,-0.5 553,-0.2 -0.643 46.3 62.4-121.4 177.6 30.5 40.0 -0.9 181 183 A G S S+ 0 0 1 551,-2.3 3,-0.4 9,-0.3 2,-0.2 0.618 70.1 143.9 83.1 18.2 28.6 37.9 -3.5 182 184 A L + 0 0 46 553,-1.7 553,-0.3 550,-0.3 -1,-0.2 -0.525 28.0 67.5 -94.6 157.1 27.5 40.8 -5.7 183 185 A G S S- 0 0 65 -2,-0.2 2,-0.2 551,-0.1 -1,-0.2 0.107 101.1 -59.8 125.3 -23.2 27.2 41.1 -9.5 184 186 A G S > S- 0 0 43 -3,-0.4 3,-1.9 4,-0.2 4,-0.0 -0.794 75.5 -52.6 143.4-179.0 24.3 38.8 -10.4 185 187 A K G > S+ 0 0 203 1,-0.3 3,-0.6 -2,-0.2 -1,-0.1 0.701 129.2 65.0 -58.6 -16.5 23.3 35.1 -10.1 186 188 A A G 3 S+ 0 0 62 1,-0.2 -1,-0.3 -3,-0.1 -4,-0.1 0.680 99.1 54.4 -78.3 -12.3 26.6 34.3 -11.8 187 189 A N G < S- 0 0 24 -3,-1.9 548,-0.3 1,-0.4 -1,-0.2 0.069 106.5 -96.5-119.4 25.6 28.6 35.7 -8.9 188 190 A G < - 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0 0 15 0, 0.0 -1,-0.1 0, 0.0 238,-0.1 -0.083 42.6-176.3 -68.9 161.0 43.8 25.4 -28.6 624 68 B T > - 0 0 11 -3,-0.1 3,-2.2 1,-0.0 4,-0.1 -0.977 45.3-102.8-150.0 153.6 40.9 22.9 -28.7 625 69 B P T 3 S+ 0 0 87 0, 0.0 267,-0.1 0, 0.0 -1,-0.0 0.703 119.7 67.3 -45.6 -23.4 38.9 20.6 -26.3 626 70 B A T 3 S- 0 0 8 266,-0.1 266,-0.1 265,-0.1 265,-0.1 0.742 105.8-132.0 -73.8 -26.3 41.2 17.9 -27.8 627 71 B G < - 0 0 33 -3,-2.2 265,-0.2 265,-0.1 264,-0.1 0.605 9.7-135.9 80.2 132.6 44.3 19.4 -26.1 628 72 B E - 0 0 20 -4,-0.1 260,-0.2 -7,-0.1 310,-0.2 0.811 22.6-134.2 -92.1 -33.0 47.6 20.1 -27.7 629 73 B G > + 0 0 27 258,-0.1 4,-2.7 3,-0.1 5,-0.2 0.826 43.9 157.2 78.9 34.5 50.3 18.8 -25.2 630 74 B K T 4 S+ 0 0 24 2,-0.2 228,-0.1 1,-0.2 -12,-0.0 0.702 75.2 39.5 -64.5 -28.2 52.5 21.9 -25.4 631 75 B T T >> S+ 0 0 35 38,-0.2 4,-2.0 2,-0.2 3,-1.8 0.912 112.4 54.7 -86.2 -56.9 54.1 21.4 -22.0 632 76 B T H >> S+ 0 0 12 37,-0.6 4,-2.5 1,-0.3 3,-0.9 0.931 118.1 38.2 -32.7 -61.4 54.4 17.6 -22.3 633 77 B T H 3X S+ 0 0 2 -4,-2.7 4,-0.8 1,-0.3 -1,-0.3 0.522 110.2 58.8 -79.9 -4.6 56.3 18.2 -25.6 634 78 B S H <4 S+ 0 0 0 -3,-1.8 4,-0.4 -5,-0.2 -1,-0.3 0.694 114.8 38.6 -87.3 -20.6 58.2 21.2 -24.4 635 79 B V H X S+ 0 0 0 -4,-2.5 4,-2.0 -5,-0.4 3,-0.7 0.932 104.2 54.5 -58.5 -49.9 60.2 15.9 -23.7 637 81 B L H 3X S+ 0 0 0 -4,-0.8 4,-2.7 1,-0.2 -1,-0.2 0.902 106.3 55.0 -46.0 -43.9 62.3 17.8 -26.2 638 82 B T H 3> S+ 0 0 0 -4,-0.4 4,-1.0 1,-0.2 -1,-0.2 0.854 107.6 48.7 -57.1 -38.5 64.3 18.8 -23.2 639 83 B D H S+ 0 0 2 -4,-2.7 5,-2.7 1,-0.3 3,-0.3 0.758 111.0 45.8 -53.9 -28.1 68.4 17.0 -25.9 642 86 B A H ><5S+ 0 0 38 -4,-1.0 3,-2.2 3,-0.2 -1,-0.3 0.862 105.3 59.3 -77.7 -39.6 69.9 15.6 -22.6 643 87 B R T 3<5S+ 0 0 126 -4,-1.7 -2,-0.2 1,-0.3 -1,-0.2 0.427 107.2 50.9 -61.2 0.7 69.8 12.0 -24.1 644 88 B L T 3 5S- 0 0 44 -3,-0.3 -1,-0.3 -4,-0.3 -2,-0.2 0.120 122.8-107.3-124.6 10.7 72.1 13.6 -26.8 645 89 B G T < 5 + 0 0 69 -3,-2.2 2,-0.4 1,-0.2 -3,-0.2 0.813 67.6 151.1 60.7 33.9 74.5 15.1 -24.3 646 90 B K < - 0 0 74 -5,-2.7 2,-1.3 -6,-0.2 -1,-0.2 -0.769 53.1-125.4 -87.8 139.0 73.4 18.6 -24.9 647 91 B R + 0 0 109 -2,-0.4 205,-5.0 -3,-0.1 206,-1.7 -0.772 58.0 152.9 -85.4 98.2 73.7 21.0 -21.9 648 92 B V E -c 853 0L 4 -2,-1.3 206,-0.2 203,-0.3 2,-0.2 -0.923 29.8-170.0-132.1 143.5 70.1 22.0 -21.9 649 93 B M E -c 854 0L 0 204,-2.0 206,-2.5 -2,-0.3 2,-0.4 -0.712 17.4-134.1-119.0 178.4 67.4 23.2 -19.5 650 94 B V E -cd 855 824L 0 173,-1.1 175,-2.3 -2,-0.2 2,-0.5 -0.982 13.4-155.0-130.4 124.8 63.6 23.8 -19.6 651 95 B C E +cd 856 825L 0 204,-2.4 206,-0.5 -2,-0.4 2,-0.3 -0.889 24.5 174.1 -94.4 128.8 62.1 27.0 -18.2 652 96 B L E - d 0 826L 3 173,-1.8 175,-2.4 -2,-0.5 2,-0.3 -0.863 29.6-106.7-135.2 167.8 58.4 26.7 -17.1 653 97 B R - 0 0 65 -2,-0.3 176,-0.3 173,-0.2 175,-0.1 -0.725 29.0-123.0 -95.3 141.0 55.5 28.4 -15.4 654 98 B E - 0 0 5 174,-4.1 3,-0.1 -2,-0.3 28,-0.1 -0.705 30.8-127.1 -78.1 124.5 54.2 27.7 -11.9 655 99 B P - 0 0 49 0, 0.0 173,-0.1 0, 0.0 -1,-0.0 -0.321 29.0 -99.7 -67.5 152.3 50.5 26.8 -12.0 656 100 B S - 0 0 16 1,-0.1 4,-0.3 173,-0.1 72,-0.1 -0.285 24.5-128.1 -59.6 158.3 48.1 28.7 -9.7 657 101 B L S >> S+ 0 0 3 1,-0.1 3,-1.0 2,-0.1 4,-0.5 0.815 97.0 76.8 -73.4 -30.0 47.2 26.9 -6.5 658 102 B G H >> S+ 0 0 1 69,-0.5 3,-1.4 1,-0.3 4,-1.0 0.843 83.3 56.1 -56.2 -53.7 43.5 27.4 -7.3 659 103 B P H >4>S+ 0 0 43 0, 0.0 5,-1.7 0, 0.0 3,-0.8 0.863 96.2 70.2 -48.0 -36.7 42.9 24.7 -9.9 660 104 B S H <4>S+ 0 0 2 -3,-1.0 5,-0.5 -4,-0.3 -2,-0.2 0.843 107.1 35.0 -49.1 -41.5 44.2 22.1 -7.5 661 105 B F H <<5S+ 0 0 1 -3,-1.4 439,-3.1 -4,-0.5 -1,-0.3 0.587 126.3 38.2 -97.2 -8.6 41.2 22.4 -5.2 662 106 B G T <<5S+ 0 0 3 -4,-1.0 437,-2.0 -3,-0.8 -2,-0.1 0.850 133.6 0.4-100.3 -79.7 38.6 23.0 -7.9 663 107 B I T 5S- 0 0 130 -4,-0.5 2,-0.2 1,-0.2 -3,-0.2 0.921 116.6 -82.6 -80.2 -50.8 38.9 21.1 -11.2 664 108 B K T < - 0 0 102 -5,-1.7 -1,-0.2 -6,-0.1 -3,-0.2 -0.647 38.9 -80.7 156.0 159.7 42.1 19.2 -10.2 665 109 B G < - 0 0 9 449,-2.0 2,-0.3 -5,-0.5 14,-0.1 -0.499 46.2-155.1 -75.8 147.6 45.9 19.3 -9.9 666 110 B G - 0 0 40 -2,-0.2 2,-0.1 12,-0.1 4,-0.1 -0.897 19.0 -99.7-131.7 156.0 47.9 18.7 -13.0 667 111 B A - 0 0 19 -2,-0.3 2,-2.9 2,-0.2 -35,-0.1 -0.408 36.6-115.3 -69.9 141.4 51.4 17.5 -14.0 668 112 B A B S-E 675 0L 16 7,-0.6 7,-0.6 -2,-0.1 2,-0.4 -0.465 105.3 -18.4 -75.0 70.7 53.9 20.1 -14.9 669 113 B G S S- 0 0 20 -2,-2.9 -37,-0.6 5,-0.2 5,-0.2 -0.904 98.3-117.9 128.6-102.4 53.7 18.6 -18.4 670 114 B G > + 0 0 3 -2,-0.4 3,-1.3 -39,-0.2 2,-0.1 -0.536 65.4 22.2 136.2 154.6 52.2 15.1 -18.4 671 115 B G T 3 S- 0 0 0 1,-0.2 3,-0.5 -2,-0.2 -1,-0.2 -0.351 126.5 -23.1 64.8-138.2 53.2 11.5 -19.3 672 116 B Y T 3 S+ 0 0 81 296,-1.8 -1,-0.2 295,-0.5 300,-0.1 -0.023 131.9 74.5 -92.1 27.5 57.0 10.7 -19.3 673 117 B A S < S+ 0 0 0 -3,-1.3 -1,-0.2 295,-0.1 -38,-0.2 -0.088 70.1 131.5-129.5 35.1 57.6 14.4 -19.8 674 118 B Q - 0 0 0 -3,-0.5 145,-1.0 -5,-0.2 2,-0.4 -0.347 50.4-135.4 -79.1 157.1 56.8 15.8 -16.3 675 119 B V E -EF 668 818L 0 -7,-0.6 -7,-0.6 143,-0.2 143,-0.3 -0.934 44.1 -94.8-105.9 146.9 58.7 18.1 -14.1 676 120 B V E S+ F 0 817L 3 141,-3.3 141,-1.3 -2,-0.4 148,-0.1 -0.923 88.8 36.5-133.2 157.1 59.0 17.1 -10.4 677 121 B P > - 0 0 11 0, 0.0 4,-1.8 0, 0.0 -1,-0.1 0.210 64.5-173.2 -85.5 131.8 58.2 17.1 -7.5 678 122 B M H > S+ 0 0 8 1,-0.2 4,-1.5 2,-0.2 5,-0.1 0.874 76.9 53.0 -69.8 -43.0 54.6 17.2 -8.7 679 123 B E H >> S+ 0 0 50 1,-0.2 4,-1.2 2,-0.2 3,-0.8 0.954 110.8 46.4 -51.4 -59.6 52.9 17.6 -5.3 680 124 B D H 34>S+ 0 0 38 1,-0.3 5,-1.1 2,-0.2 3,-0.3 0.848 108.7 56.4 -55.1 -40.2 55.0 20.6 -4.3 681 125 B I H 3<5S+ 0 0 1 -4,-1.8 -1,-0.3 1,-0.2 -2,-0.2 0.861 113.3 41.5 -59.3 -37.2 54.5 22.3 -7.7 682 126 B N H <<5S+ 0 0 5 -4,-1.5 -1,-0.2 -3,-0.8 -2,-0.2 0.532 119.4 43.1 -94.3 -10.7 50.7 22.1 -7.2 683 127 B L T <5S- 0 0 13 -4,-1.2 3,-0.1 -3,-0.3 -3,-0.1 0.127 128.0 -42.1-104.8-132.2 50.6 23.1 -3.6 684 128 B H T > 5S- 0 0 28 1,-0.2 3,-2.9 2,-0.1 6,-0.3 0.663 71.7-179.6 -74.7 -14.8 52.6 25.9 -1.9 685 129 B F T 3 S+ 0 0 19 -3,-2.9 4,-1.5 -4,-0.1 -2,-0.1 0.499 77.1 139.9 83.5 3.9 55.8 30.1 -1.7 688 132 B D H >> S+ 0 0 2 1,-0.2 4,-1.3 -4,-0.2 3,-1.1 0.916 74.2 43.2 -34.6 -63.5 56.3 32.2 -4.8 689 133 B I H 3> S+ 0 0 9 1,-0.3 4,-2.3 2,-0.2 5,-0.3 0.800 105.9 62.0 -68.6 -31.5 52.5 33.0 -5.2 690 134 B H H 3> S+ 0 0 19 -6,-0.3 4,-1.9 1,-0.2 -1,-0.3 0.840 105.9 48.1 -56.7 -32.2 52.0 33.6 -1.5 691 135 B A H X S+ 0 0 5 -4,-3.1 4,-2.0 2,-0.2 3,-1.1 0.999 116.1 43.0 -57.7 -66.0 49.5 43.0 -4.1 697 141 B N H 3X S+ 0 0 4 -4,-2.5 4,-3.2 1,-0.3 -2,-0.2 0.760 109.0 57.2 -55.6 -33.2 47.2 43.0 -1.0 698 142 B L H 3X S+ 0 0 0 -4,-2.2 4,-2.1 -5,-0.3 -1,-0.3 0.880 108.6 49.1 -62.9 -35.5 49.7 45.0 1.1 699 143 B L H S+ 0 0 33 -4,-2.1 5,-1.7 1,-0.2 6,-0.3 0.836 107.9 50.2 -58.7 -34.9 45.7 56.2 2.5 707 151 B L H ><5S+ 0 0 10 -4,-1.8 3,-1.4 1,-0.2 -1,-0.2 0.944 109.7 51.0 -63.6 -49.9 42.0 57.0 2.0 708 152 B Q H 3<5S+ 0 0 51 -4,-2.3 -2,-0.2 1,-0.3 -1,-0.2 0.777 101.3 62.1 -56.8 -31.6 41.4 56.6 5.7 709 153 B Q T 3<5S- 0 0 65 -4,-1.8 -1,-0.3 -5,-0.1 3,-0.2 0.164 135.2 -73.8 -91.1 21.1 44.2 58.9 6.7 710 154 B G T < 5 - 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