==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=3-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE 02-JUL-01 1H72 . COMPND 2 MOLECULE: HOMOSERINE KINASE; . SOURCE 2 ORGANISM_SCIENTIFIC: METHANOCOCCUS JANNASCHII; . AUTHOR S.S.KRISHNA,T.ZHOU,M.DAUGHERTY,A.L.OSTERMAN,H.ZHANG . 296 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 13283.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 210 70.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 6 2.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 52 17.6 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 0.7 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 . 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 . 21 7.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 27 9.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 92 31.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 4 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 0 2 0 0 1 1 0 0 0 2 0 0 1 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 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 0 PARALLEL BRIDGES PER LADDER . 1 1 2 1 2 0 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 0 0 1 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 5 C M 0 0 174 0, 0.0 35,-2.6 0, 0.0 2,-0.3 0.000 360.0 360.0 360.0 -84.3 89.6 37.7 20.9 2 6 C K E -A 35 0A 105 33,-0.3 2,-0.4 2,-0.0 33,-0.2 -0.991 360.0-170.8-145.6 152.9 86.4 39.7 21.8 3 7 C V E -A 34 0A 24 31,-2.4 31,-3.1 -2,-0.3 2,-0.4 -0.998 10.3-165.9-139.7 133.0 84.0 42.4 20.6 4 8 C R E +A 33 0A 107 -2,-0.4 292,-2.1 29,-0.3 2,-0.3 -0.982 13.5 174.9-122.5 136.6 81.2 44.0 22.7 5 9 C V E -AB 32 295A 0 27,-3.1 27,-2.8 -2,-0.4 2,-0.5 -0.898 33.0-130.7-136.7 161.9 78.4 46.0 21.2 6 10 C K E -AB 31 294A 42 288,-2.6 288,-1.8 -2,-0.3 25,-0.2 -0.978 27.6-166.0-106.8 128.3 75.2 47.8 22.2 7 11 C A E -A 30 0A 0 23,-2.6 23,-3.0 -2,-0.5 77,-0.2 -0.969 18.4-130.7-121.3 115.7 72.4 46.7 19.8 8 12 C P E -A 29 0A 7 0, 0.0 21,-0.3 0, 0.0 285,-0.1 -0.315 6.6-117.8 -77.4 150.7 69.3 48.9 19.9 9 13 C C E - 0 0 0 19,-2.5 16,-2.2 -2,-0.1 2,-0.3 -0.303 37.4-161.0 -66.1 160.2 65.7 48.2 20.2 10 14 C T E -A 24 0A 0 81,-1.6 2,-0.6 14,-0.2 14,-0.2 -0.964 16.8-129.8-146.8 157.5 63.8 49.5 17.1 11 15 C S E -A 23 0A 0 12,-2.7 12,-1.9 -2,-0.3 2,-0.2 -0.962 28.0-164.0-118.1 112.4 60.1 50.3 16.4 12 16 C A E +A 22 0A 1 -2,-0.6 244,-2.1 78,-0.4 2,-1.8 -0.511 58.9 19.1 -92.9 166.4 58.8 48.7 13.2 13 17 C N > - 0 0 12 8,-1.9 4,-1.2 4,-0.5 8,-0.4 -0.448 64.2-157.7 79.2 -60.3 55.6 49.5 11.2 14 18 C L T >4 - 0 0 0 -2,-1.8 2,-0.8 240,-0.4 3,-0.6 0.943 60.1 -72.8 49.5 52.2 55.0 53.0 12.3 15 19 C G G >4 S+ 0 0 4 239,-0.4 3,-1.0 -3,-0.3 207,-0.1 -0.525 128.6 25.5 74.7-109.3 51.3 52.6 11.3 16 20 C V G 34 S+ 0 0 9 -2,-0.8 -1,-0.3 205,-0.3 186,-0.2 0.544 110.5 73.4 -72.1 -5.5 51.0 52.7 7.5 17 21 C G G XX + 0 0 2 -4,-1.2 3,-3.0 -3,-0.6 4,-2.4 0.093 69.8 166.8 -93.6 22.6 54.6 51.4 7.0 18 22 C F T <4 S- 0 0 46 -3,-1.0 4,-0.1 1,-0.3 -2,-0.0 -0.104 70.7 -2.9 -43.8 123.3 53.6 47.9 8.2 19 23 C D T 34 S+ 0 0 41 2,-0.2 -1,-0.3 1,-0.1 116,-0.2 0.467 135.2 59.4 70.0 8.4 56.4 45.4 7.3 20 24 C V T <4 S+ 0 0 49 -3,-3.0 129,-2.1 1,-0.1 -2,-0.2 0.689 86.0 67.1-125.5 -56.4 58.4 48.2 5.6 21 25 C F E < + C 0 148A 6 -4,-2.4 -8,-1.9 -8,-0.4 2,-0.3 -0.383 50.6 174.8 -77.3 149.9 59.3 51.0 8.0 22 26 C G E -AC 12 147A 0 125,-1.7 125,-2.5 -10,-0.2 2,-0.4 -0.983 14.2-159.7-151.1 143.5 61.6 50.9 11.0 23 27 C L E -AC 11 146A 1 -12,-1.9 -12,-2.7 -2,-0.3 2,-0.3 -0.991 18.8-134.6-127.7 124.5 62.9 53.5 13.3 24 28 C C E -A 10 0A 0 121,-2.9 266,-2.3 -2,-0.4 2,-0.3 -0.585 18.9-151.4 -78.0 134.3 66.1 52.9 15.4 25 29 C L E -G 289 0B 0 -16,-2.2 267,-0.3 -2,-0.3 264,-0.2 -0.712 16.1-140.1-101.6 160.0 65.8 53.9 19.1 26 30 C K E S+ 0 0 81 262,-1.9 -1,-0.1 1,-0.3 263,-0.1 0.820 78.2 67.3 -84.7 -32.2 68.8 55.0 21.2 27 31 C E E S+ 0 0 61 261,-0.3 -1,-0.3 -19,-0.1 2,-0.2 -0.974 77.8 31.7-145.6 152.2 67.4 53.0 24.2 28 32 C P E S+ 0 0 21 0, 0.0 -19,-2.5 0, 0.0 2,-0.3 0.663 73.6 162.8 -76.9 179.3 66.8 50.3 25.4 29 33 C Y E -A 8 0A 76 -21,-0.3 2,-0.3 -2,-0.2 64,-0.1 -0.983 38.6-111.7-157.0 160.4 69.5 48.1 23.9 30 34 C D E -A 7 0A 0 -23,-3.0 -23,-2.6 -2,-0.3 2,-0.6 -0.725 21.7-143.2 -90.6 148.7 71.1 44.8 24.4 31 35 C V E -AD 6 82A 31 51,-2.5 51,-2.4 -2,-0.3 2,-0.4 -0.975 28.9-178.9-109.5 120.0 74.8 44.7 25.5 32 36 C I E -AD 5 81A 0 -27,-2.8 -27,-3.1 -2,-0.6 2,-0.4 -0.980 14.8-169.5-127.1 131.4 76.3 41.8 23.6 33 37 C E E -AD 4 80A 52 47,-2.3 47,-2.5 -2,-0.4 2,-0.5 -0.960 3.9-166.1-120.1 136.6 79.9 40.5 23.8 34 38 C V E -AD 3 79A 0 -31,-3.1 -31,-2.4 -2,-0.4 2,-0.4 -0.988 4.4-172.3-124.1 128.6 81.2 37.9 21.4 35 39 C E E -AD 2 78A 59 43,-2.2 43,-2.4 -2,-0.5 -33,-0.3 -0.981 24.6-125.5-122.0 129.6 84.5 36.1 22.1 36 40 C A E - D 0 77A 12 -35,-2.6 2,-0.3 -2,-0.4 41,-0.3 -0.532 33.7-172.1 -71.6 139.2 86.2 33.7 19.6 37 41 C I E - D 0 76A 31 39,-2.2 39,-2.6 2,-0.2 4,-0.1 -0.949 29.7-126.3-130.6 155.9 86.8 30.3 21.3 38 42 C D S S+ 0 0 133 -2,-0.3 -1,-0.1 37,-0.2 -2,-0.0 0.909 87.4 83.1 -70.1 -42.6 88.7 27.3 20.0 39 43 C D S S- 0 0 111 1,-0.1 2,-1.6 36,-0.1 37,-0.4 -0.402 86.9-125.8 -61.4 139.2 86.0 24.7 20.5 40 44 C K S S+ 0 0 174 35,-0.1 2,-0.3 36,-0.1 -1,-0.1 -0.476 75.7 101.7 -87.5 62.3 83.8 24.8 17.4 41 45 C E S S- 0 0 99 -2,-1.6 36,-1.4 -4,-0.1 2,-0.6 -0.896 70.1-123.9-136.6 164.0 80.6 25.3 19.4 42 46 C I E -e 77 0A 26 -2,-0.3 2,-0.5 34,-0.2 36,-0.2 -0.967 25.4-167.6-115.6 118.8 78.5 28.3 20.2 43 47 C I E -e 78 0A 61 34,-2.4 36,-3.6 -2,-0.6 2,-0.4 -0.912 3.8-163.5-109.8 131.4 77.9 29.0 23.8 44 48 C I E -e 79 0A 8 9,-0.5 2,-0.4 -2,-0.5 36,-0.2 -0.950 12.4-178.4-121.8 134.4 75.3 31.5 24.9 45 49 C E E +e 80 0A 95 34,-2.7 36,-3.4 -2,-0.4 2,-0.4 -0.991 11.7 175.8-123.7 132.6 74.8 33.2 28.3 46 50 C V E -e 81 0A 27 -2,-0.4 36,-0.2 34,-0.2 5,-0.1 -0.998 31.1-141.2-141.3 140.0 71.8 35.6 28.7 47 51 C D S S+ 0 0 97 34,-1.8 2,-0.7 -2,-0.4 35,-0.1 0.721 83.7 80.9 -76.2 -17.2 70.6 37.4 31.8 48 52 C D > - 0 0 31 33,-0.2 3,-2.0 1,-0.1 -1,-0.0 -0.790 69.3-153.2 -92.5 115.3 66.9 36.9 31.1 49 53 C K T 3 S+ 0 0 194 -2,-0.7 -1,-0.1 1,-0.3 4,-0.1 0.558 91.0 63.2 -66.0 -11.2 65.9 33.5 32.3 50 54 C N T 3 S+ 0 0 134 2,-0.1 -1,-0.3 37,-0.0 -3,-0.0 0.418 87.3 84.0 -91.9 0.4 63.0 33.3 29.7 51 55 C I S < S- 0 0 28 -3,-2.0 -5,-0.1 -5,-0.1 7,-0.1 -0.896 86.0-115.4-104.5 129.7 65.4 33.5 26.8 52 56 C P - 0 0 59 0, 0.0 -2,-0.1 0, 0.0 -4,-0.1 -0.254 14.2-159.8 -64.8 149.2 67.0 30.2 25.6 53 57 C T + 0 0 79 -4,-0.1 -9,-0.5 5,-0.0 -4,-0.0 0.492 61.0 113.0-100.0 -12.3 70.7 29.5 25.8 54 58 C D >> - 0 0 67 1,-0.2 4,-3.2 -11,-0.1 3,-1.9 -0.499 68.2-140.6 -60.4 122.5 70.4 26.7 23.2 55 59 C P T 34 S+ 0 0 33 0, 0.0 10,-0.2 0, 0.0 -1,-0.2 0.669 100.9 55.9 -63.1 -17.4 72.4 28.2 20.2 56 60 C D T 34 S+ 0 0 109 5,-0.1 -2,-0.1 1,-0.1 3,-0.0 0.532 117.3 35.0 -90.2 -7.0 69.8 26.8 17.8 57 61 C K T <4 S+ 0 0 144 -3,-1.9 2,-0.4 1,-0.0 -1,-0.1 0.706 99.2 78.9-113.8 -37.2 67.1 28.6 19.6 58 62 C N S >X S- 0 0 4 -4,-3.2 4,-1.8 1,-0.2 3,-0.8 -0.609 79.1-135.9 -73.8 130.9 68.6 31.9 20.7 59 63 C V H 3> S+ 0 0 12 -2,-0.4 4,-2.7 1,-0.2 5,-0.3 0.818 103.2 62.1 -59.0 -29.4 68.7 34.2 17.7 60 64 C A H 3> S+ 0 0 0 1,-0.2 4,-2.5 2,-0.2 -1,-0.2 0.919 106.8 45.2 -62.1 -39.0 72.3 35.2 18.5 61 65 C G H <> S+ 0 0 0 -3,-0.8 4,-2.5 2,-0.2 5,-0.2 0.866 111.4 52.3 -71.0 -36.1 73.4 31.6 18.0 62 66 C I H X S+ 0 0 32 -4,-1.8 4,-2.2 2,-0.2 -2,-0.2 0.953 113.9 42.4 -66.2 -47.0 71.4 31.2 14.8 63 67 C V H X S+ 0 0 0 -4,-2.7 4,-2.3 2,-0.2 5,-0.2 0.944 114.7 50.3 -66.1 -45.6 72.9 34.2 13.3 64 68 C A H X S+ 0 0 0 -4,-2.5 4,-3.2 -5,-0.3 5,-0.2 0.924 111.0 49.3 -60.7 -44.1 76.5 33.4 14.5 65 69 C K H X S+ 0 0 90 -4,-2.5 4,-3.1 -10,-0.2 5,-0.3 0.938 109.9 50.7 -61.0 -45.8 76.3 29.9 13.2 66 70 C K H X S+ 0 0 72 -4,-2.2 4,-2.7 -5,-0.2 -1,-0.2 0.919 115.7 42.2 -58.1 -45.0 75.1 31.0 9.7 67 71 C M H X S+ 0 0 0 -4,-2.3 4,-1.8 2,-0.2 6,-0.3 0.928 113.7 51.0 -69.4 -43.8 77.9 33.5 9.5 68 72 C I H <>S+ 0 0 14 -4,-3.2 5,-2.6 -5,-0.2 3,-0.3 0.956 115.7 42.3 -60.4 -46.8 80.5 31.2 10.8 69 73 C D H ><5S+ 0 0 80 -4,-3.1 3,-1.6 -5,-0.2 -2,-0.2 0.925 110.9 55.8 -66.2 -43.1 79.5 28.4 8.4 70 74 C D H 3<5S+ 0 0 69 -4,-2.7 -1,-0.2 -5,-0.3 -2,-0.2 0.791 115.8 37.0 -62.8 -27.8 79.1 30.8 5.4 71 75 C F T 3<5S- 0 0 85 -4,-1.8 -1,-0.3 -3,-0.3 -2,-0.2 0.242 106.7-121.0-107.4 15.5 82.7 32.1 5.8 72 76 C N T < 5 + 0 0 149 -3,-1.6 2,-0.2 -4,-0.2 -3,-0.2 0.866 46.2 177.4 49.6 40.2 84.3 28.8 6.8 73 77 C I < - 0 0 26 -5,-2.6 -1,-0.2 -6,-0.3 -2,-0.0 -0.484 23.2-148.9 -71.3 136.9 85.3 30.4 10.0 74 78 C G + 0 0 46 -2,-0.2 2,-0.2 -3,-0.1 -1,-0.1 0.357 63.1 82.3 -98.2 22.2 87.0 27.8 12.0 75 79 C K - 0 0 91 -35,-0.1 -37,-0.2 -7,-0.1 2,-0.2 -0.696 64.2-136.0-119.0 166.7 86.2 29.0 15.5 76 80 C G E -D 37 0A 1 -39,-2.6 -39,-2.2 -37,-0.4 2,-0.3 -0.478 23.5-139.7-103.0-179.2 83.3 28.9 17.9 77 81 C V E -De 36 42A 0 -36,-1.4 -34,-2.4 -41,-0.3 2,-0.5 -0.997 7.9-143.1-142.8 148.6 82.1 31.9 19.9 78 82 C K E -De 35 43A 66 -43,-2.4 -43,-2.2 -2,-0.3 2,-0.5 -0.957 25.3-162.8-105.6 126.7 80.9 32.5 23.4 79 83 C I E -De 34 44A 0 -36,-3.6 -34,-2.7 -2,-0.5 2,-0.5 -0.958 6.9-168.1-117.9 123.3 78.1 35.1 23.3 80 84 C T E -De 33 45A 41 -47,-2.5 -47,-2.3 -2,-0.5 2,-0.5 -0.942 8.8-167.4-112.1 126.7 77.1 36.9 26.5 81 85 C I E -De 32 46A 1 -36,-3.4 -34,-1.8 -2,-0.5 2,-0.6 -0.954 17.6-172.5-121.1 130.9 73.9 38.9 26.3 82 86 C K E -D 31 0A 114 -51,-2.4 -51,-2.5 -2,-0.5 2,-0.1 -0.978 33.3-131.9-116.2 112.1 72.5 41.5 28.7 83 87 C K - 0 0 31 -2,-0.6 -53,-0.2 -53,-0.2 3,-0.1 -0.371 17.7-161.5 -71.2 137.4 68.9 42.3 27.6 84 88 C G S S- 0 0 32 1,-0.3 2,-0.3 -77,-0.2 -1,-0.1 0.905 80.9 -4.9 -80.4 -41.7 67.6 45.8 27.2 85 89 C V S S- 0 0 14 -57,-0.1 -1,-0.3 8,-0.1 4,-0.1 -0.978 85.0 -89.5-149.3 155.7 64.0 44.6 27.2 86 90 C K > - 0 0 51 -2,-0.3 3,-0.6 -3,-0.1 5,-0.3 -0.178 48.2 -95.5 -63.2 160.6 62.1 41.4 27.3 87 91 C A T 3 S+ 0 0 51 1,-0.2 -1,-0.1 6,-0.1 91,-0.0 -0.311 106.1 36.5 -69.6 160.4 61.1 39.5 24.2 88 92 C G T 3 S+ 0 0 27 88,-0.1 89,-2.2 1,-0.1 -1,-0.2 0.749 79.7 116.7 67.6 28.4 57.6 40.1 22.9 89 93 C S S < S- 0 0 1 -3,-0.6 171,-2.0 87,-0.2 166,-0.2 0.580 83.2-117.1-101.2 -12.2 57.5 43.7 23.8 90 94 C G S S+ 0 0 9 87,-0.2 -78,-0.4 169,-0.2 168,-0.2 0.582 90.4 105.6 86.9 11.8 57.2 45.1 20.2 91 95 C L S S- 0 0 0 -5,-0.3 -81,-1.6 -80,-0.1 -66,-0.1 0.087 97.6-102.9-111.8 20.5 60.6 46.8 20.6 92 96 C G > + 0 0 10 -83,-0.2 4,-2.2 163,-0.1 5,-0.1 0.872 61.8 160.0 63.4 39.1 62.7 44.5 18.4 93 97 C S H > S+ 0 0 5 -7,-0.3 4,-1.6 2,-0.2 5,-0.1 0.942 76.4 40.0 -58.6 -50.7 64.3 42.7 21.3 94 98 C S H > S+ 0 0 31 1,-0.2 4,-2.9 2,-0.2 -1,-0.2 0.896 112.9 56.1 -68.2 -35.8 65.3 39.6 19.3 95 99 C A H > S+ 0 0 0 2,-0.2 4,-3.1 1,-0.2 5,-0.4 0.854 102.8 56.9 -62.7 -33.6 66.3 41.8 16.4 96 100 C A H X S+ 0 0 0 -4,-2.2 4,-2.6 1,-0.2 5,-0.3 0.955 110.8 42.8 -62.5 -45.9 68.6 43.6 18.7 97 101 C S H X S+ 0 0 3 -4,-1.6 4,-2.1 2,-0.2 -2,-0.2 0.902 117.0 47.7 -66.4 -39.5 70.3 40.3 19.5 98 102 C S H X S+ 0 0 0 -4,-2.9 4,-2.5 2,-0.2 -2,-0.2 0.945 118.0 39.2 -65.7 -48.6 70.3 39.2 15.9 99 103 C A H X S+ 0 0 0 -4,-3.1 4,-2.7 2,-0.2 5,-0.2 0.894 115.7 51.5 -67.5 -43.8 71.7 42.5 14.5 100 104 C G H X S+ 0 0 0 -4,-2.6 4,-2.6 -5,-0.4 -1,-0.2 0.913 112.8 47.4 -62.8 -40.8 74.1 43.0 17.4 101 105 C T H X S+ 0 0 0 -4,-2.1 4,-3.1 -5,-0.3 5,-0.3 0.950 110.9 49.5 -66.4 -44.7 75.4 39.5 16.8 102 106 C A H X S+ 0 0 0 -4,-2.5 4,-2.5 1,-0.2 -2,-0.2 0.948 115.1 45.5 -56.8 -48.0 75.7 39.9 13.0 103 107 C Y H X S+ 0 0 48 -4,-2.7 4,-2.2 1,-0.2 -1,-0.2 0.926 114.1 48.4 -60.2 -45.9 77.6 43.2 13.6 104 108 C A H X S+ 0 0 0 -4,-2.6 4,-3.6 -5,-0.2 -1,-0.2 0.896 111.8 48.0 -65.2 -43.2 79.8 41.7 16.3 105 109 C I H X S+ 0 0 0 -4,-3.1 4,-2.7 2,-0.2 6,-0.3 0.923 109.7 53.9 -62.3 -43.9 80.7 38.6 14.2 106 110 C N H <>S+ 0 0 12 -4,-2.5 5,-2.0 -5,-0.3 6,-0.5 0.931 116.1 39.1 -56.7 -45.9 81.5 40.8 11.2 107 111 C E H ><5S+ 0 0 85 -4,-2.2 3,-1.2 3,-0.2 -2,-0.2 0.945 113.9 52.9 -69.0 -49.1 83.9 42.8 13.4 108 112 C L H 3<5S+ 0 0 21 -4,-3.6 -2,-0.2 1,-0.3 -3,-0.2 0.905 121.4 30.9 -56.9 -42.6 85.3 39.9 15.4 109 113 C F T 3<5S- 0 0 46 -4,-2.7 -1,-0.3 -5,-0.2 -2,-0.2 0.210 105.0-123.9-102.8 13.9 86.3 37.9 12.2 110 114 C K T < 5 + 0 0 169 -3,-1.2 -3,-0.2 -4,-0.2 -4,-0.1 0.869 50.5 159.8 46.5 52.0 86.9 41.0 10.0 111 115 C L < - 0 0 29 -5,-2.0 -1,-0.1 -6,-0.3 -4,-0.1 0.629 37.5-145.2 -77.9 -13.3 84.4 39.9 7.4 112 116 C N + 0 0 150 -6,-0.5 2,-0.2 1,-0.2 -5,-0.1 0.821 35.2 167.5 50.4 40.0 84.1 43.4 5.9 113 117 C L - 0 0 32 1,-0.1 -1,-0.2 -10,-0.1 -2,-0.1 -0.563 33.6-120.2 -82.7 144.3 80.4 42.9 5.1 114 118 C D > - 0 0 107 -2,-0.2 4,-1.9 1,-0.1 5,-0.2 -0.283 31.0 -99.4 -78.7 170.4 78.4 46.0 4.2 115 119 C K H > S+ 0 0 114 1,-0.2 4,-2.2 2,-0.2 5,-0.2 0.900 121.0 55.8 -58.3 -42.3 75.3 47.0 6.2 116 120 C L H > S+ 0 0 62 1,-0.2 4,-2.4 2,-0.2 -1,-0.2 0.914 108.6 48.0 -57.2 -43.9 72.8 45.5 3.9 117 121 C K H > S+ 0 0 77 1,-0.2 4,-2.9 2,-0.2 -1,-0.2 0.848 108.7 54.0 -66.3 -36.6 74.5 42.1 4.2 118 122 C L H X S+ 0 0 7 -4,-1.9 4,-2.6 2,-0.2 -1,-0.2 0.885 110.0 48.0 -64.3 -35.4 74.6 42.4 8.0 119 123 C V H X S+ 0 0 0 -4,-2.2 4,-2.5 2,-0.2 -2,-0.2 0.922 109.6 52.7 -69.7 -43.3 70.8 43.0 7.9 120 124 C D H X S+ 0 0 33 -4,-2.4 4,-0.6 -5,-0.2 -2,-0.2 0.959 112.6 44.5 -56.6 -51.4 70.4 40.0 5.6 121 125 C Y H >< S+ 0 0 8 -4,-2.9 3,-1.6 1,-0.2 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