==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=18-MAR-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER UNKNOWN FUNCTION 15-NOV-11 3UNG . COMPND 2 MOLECULE: CMR2DHD; . SOURCE 2 ORGANISM_SCIENTIFIC: PYROCOCCUS FURIOSUS; . AUTHOR A.I.COCOZAKI,N.F.RAMIA,Y.SHAO,C.R.HALE,R.M.TERNS,M.P.TERNS,H . 548 8 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 25543.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 406 74.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 9 1.6 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 61 11.1 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 . 1 0.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 2 0.4 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 3.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 63 11.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 234 42.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 11 2.0 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 4 3 1 1 1 2 1 0 0 1 1 3 0 2 0 1 0 0 0 0 1 0 0 0 1 0 RESIDUES PER ALPHA HELIX . 1 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 PARALLEL BRIDGES PER LADDER . 4 1 0 1 0 0 3 1 1 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 . 0 0 1 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 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 1 215 C S 0 0 138 0, 0.0 2,-0.3 0, 0.0 3,-0.2 0.000 360.0 360.0 360.0 73.0 -2.1 54.0 11.4 2 216 C V + 0 0 98 1,-0.2 91,-0.1 2,-0.1 0, 0.0 -0.987 360.0 0.1-151.6 147.8 -1.4 56.2 14.4 3 217 C K S S- 0 0 147 -2,-0.3 -1,-0.2 89,-0.1 3,-0.1 0.552 108.0 -23.0-148.0 147.9 0.6 57.6 15.9 4 218 C D S S- 0 0 79 -3,-0.2 90,-2.0 89,-0.2 91,-0.1 0.905 84.4-141.1 62.9 57.0 4.4 58.2 15.7 5 219 C P E +A 93 0A 37 0, 0.0 156,-1.2 0, 0.0 2,-0.4 -0.256 29.1 177.1 -62.3 126.7 4.3 55.0 13.6 6 220 C T E -AB 92 160A 0 86,-1.5 86,-2.2 154,-0.2 2,-0.5 -0.947 23.6-137.8-129.0 144.3 7.2 52.7 14.3 7 221 C L E -AB 91 159A 0 152,-3.0 152,-2.1 -2,-0.4 2,-0.4 -0.899 23.7-168.0-106.9 132.7 7.9 49.2 12.9 8 222 C L E -AB 90 158A 0 82,-2.6 82,-2.5 -2,-0.5 2,-0.4 -0.973 6.7-158.0-131.2 136.9 9.1 46.7 15.4 9 223 C R E -AB 89 157A 13 148,-3.0 148,-2.1 -2,-0.4 2,-0.4 -0.944 3.3-166.4-122.2 136.7 10.6 43.2 14.8 10 224 C I E +AB 88 156A 0 78,-2.6 78,-2.4 -2,-0.4 2,-0.4 -0.966 7.6 176.0-121.3 131.3 10.9 40.3 17.2 11 225 C K E -AB 87 155A 60 144,-2.4 144,-2.7 -2,-0.4 2,-0.4 -0.996 11.6-159.6-135.2 134.6 13.0 37.2 16.8 12 226 C I E - B 0 154A 0 74,-2.7 142,-0.2 -2,-0.4 74,-0.1 -0.939 25.2-135.1-115.5 131.2 13.3 34.3 19.3 13 227 C V E + B 0 153A 18 140,-2.1 140,-2.7 -2,-0.4 2,-0.1 -0.964 61.9 39.0-144.6 159.9 16.3 31.9 19.2 14 228 C P + 0 0 33 0, 0.0 -1,-0.1 0, 0.0 137,-0.0 0.556 57.6 151.9 -80.8 156.5 17.6 29.2 19.3 15 229 C V > + 0 0 33 -2,-0.1 4,-2.8 3,-0.1 5,-0.4 0.749 69.0 40.3-108.9 -62.2 15.1 27.2 17.4 16 230 C Q H > S+ 0 0 76 1,-0.2 4,-1.7 2,-0.2 5,-0.1 0.846 115.5 49.0 -65.7 -40.5 16.9 24.3 15.7 17 231 C P H > S+ 0 0 74 0, 0.0 4,-1.3 0, 0.0 -1,-0.2 0.919 116.1 45.3 -62.5 -42.8 19.3 23.4 18.5 18 232 C F H 4 S+ 0 0 3 1,-0.2 -2,-0.2 2,-0.2 -3,-0.1 0.958 123.3 32.8 -61.7 -56.8 16.4 23.4 21.0 19 233 C I H < S+ 0 0 15 -4,-2.8 -1,-0.2 1,-0.2 -3,-0.2 0.782 111.5 73.0 -68.0 -25.5 13.9 21.4 18.8 20 234 C A H < S+ 0 0 31 -4,-1.7 2,-1.3 -5,-0.4 399,-0.2 0.920 87.8 51.4 -66.8 -57.5 16.8 19.4 17.4 21 235 C N S < S+ 0 0 37 -4,-1.3 2,-0.4 -5,-0.1 -1,-0.2 -0.719 70.2 142.5 -91.3 102.8 17.9 17.1 20.1 22 236 C S - 0 0 0 -2,-1.3 394,-0.4 1,-0.1 397,-0.2 -0.991 34.0-165.1-136.8 125.4 14.7 15.5 21.1 23 237 C R S S+ 0 0 124 -2,-0.4 392,-0.5 392,-0.2 2,-0.3 0.653 73.1 35.1 -91.9 -14.6 14.9 11.8 21.9 24 238 C K S >> S- 0 0 66 1,-0.1 4,-2.0 390,-0.1 3,-0.5 -0.973 81.4-115.3-140.6 149.2 11.2 11.2 21.8 25 239 C Q H 3> S+ 0 0 0 -2,-0.3 4,-2.8 1,-0.2 5,-0.2 0.865 115.5 55.5 -47.8 -41.2 8.3 12.4 19.7 26 240 C L H 3> S+ 0 0 30 216,-0.4 4,-2.0 1,-0.3 -1,-0.2 0.881 107.9 48.5 -67.2 -36.9 6.7 14.0 22.8 27 241 C D H <> S+ 0 0 7 -3,-0.5 4,-2.7 2,-0.2 -1,-0.3 0.866 110.1 52.2 -63.3 -43.2 9.8 16.0 23.5 28 242 C L H X S+ 0 0 0 -4,-2.0 4,-2.3 1,-0.2 -2,-0.2 0.957 111.8 45.4 -60.8 -50.6 9.9 17.1 19.9 29 243 C W H X S+ 0 0 4 -4,-2.8 4,-2.8 1,-0.2 5,-0.2 0.874 113.4 51.2 -57.5 -39.3 6.3 18.2 20.1 30 244 C A H X S+ 0 0 0 -4,-2.0 4,-2.6 -5,-0.2 5,-0.2 0.908 108.8 49.9 -71.4 -40.4 7.0 20.0 23.4 31 245 C S H X S+ 0 0 0 -4,-2.7 4,-2.2 2,-0.2 -1,-0.2 0.926 115.6 43.5 -59.6 -47.0 10.0 21.9 22.1 32 246 C S H X S+ 0 0 3 -4,-2.3 4,-2.2 -5,-0.2 -2,-0.2 0.969 116.4 44.9 -65.6 -52.6 8.1 23.1 19.1 33 247 C H H X S+ 0 0 1 -4,-2.8 4,-2.2 1,-0.2 -2,-0.2 0.890 112.7 52.4 -61.6 -39.1 4.9 24.0 21.0 34 248 C L H X S+ 0 0 2 -4,-2.6 4,-2.6 -5,-0.2 -1,-0.2 0.943 106.9 52.5 -66.5 -43.6 6.9 25.7 23.8 35 249 C L H X S+ 0 0 12 -4,-2.2 4,-2.0 1,-0.2 -1,-0.2 0.933 110.5 47.4 -55.4 -47.2 8.8 27.9 21.3 36 250 C S H X S+ 0 0 4 -4,-2.2 4,-2.1 2,-0.2 -1,-0.2 0.898 108.1 56.9 -61.0 -37.6 5.5 29.0 19.8 37 251 C M H X S+ 0 0 0 -4,-2.2 4,-2.5 1,-0.2 -2,-0.2 0.935 103.1 54.0 -58.9 -47.5 4.2 29.7 23.3 38 252 C L H X S+ 0 0 0 -4,-2.6 4,-2.3 1,-0.2 -1,-0.2 0.911 107.0 50.7 -51.1 -45.6 7.2 32.0 23.9 39 253 C M H X S+ 0 0 0 -4,-2.0 4,-2.8 1,-0.2 -1,-0.2 0.890 108.2 53.5 -63.7 -35.3 6.2 33.9 20.7 40 254 C Y H X S+ 0 0 3 -4,-2.1 4,-2.6 2,-0.2 -2,-0.2 0.930 106.8 51.1 -57.6 -48.5 2.6 34.2 22.1 41 255 C K H X S+ 0 0 39 -4,-2.5 4,-0.9 1,-0.2 -2,-0.2 0.922 112.3 48.7 -57.0 -42.4 4.0 35.6 25.3 42 256 C A H >X S+ 0 0 0 -4,-2.3 3,-1.3 -5,-0.2 4,-0.7 0.985 114.0 42.4 -60.7 -56.8 5.8 38.1 23.2 43 257 C L H 3X S+ 0 0 0 -4,-2.8 4,-2.1 1,-0.3 3,-0.3 0.758 101.7 68.7 -66.7 -30.7 2.9 39.2 21.0 44 258 C E H 3X S+ 0 0 42 -4,-2.6 4,-2.7 1,-0.2 -1,-0.3 0.831 93.8 59.7 -55.2 -34.8 0.4 39.4 23.8 45 259 C V H S+ 0 0 0 -4,-0.7 4,-2.8 -3,-0.3 5,-0.8 0.839 112.3 51.3 -68.4 -37.0 1.7 44.2 21.8 47 261 C V H <5S+ 0 0 11 -4,-2.1 -2,-0.2 3,-0.2 -1,-0.2 0.931 112.9 46.9 -66.4 -44.3 -2.0 43.1 21.8 48 262 C D H <5S+ 0 0 77 -4,-2.7 -2,-0.2 1,-0.2 -1,-0.2 0.946 117.6 40.9 -60.1 -52.5 -2.4 44.4 25.4 49 263 C K H <5S- 0 0 71 -4,-2.7 -2,-0.2 -5,-0.2 -1,-0.2 0.903 142.3 -8.7 -67.2 -40.5 -0.6 47.7 24.7 50 264 C F T <5S- 0 0 61 -4,-2.8 -3,-0.2 -5,-0.2 -4,-0.1 0.629 99.5 -77.9-119.6 -80.1 -2.3 48.2 21.3 51 265 C G > < - 0 0 5 -5,-0.8 3,-1.3 1,-0.1 -1,-0.1 -0.951 34.0 -93.2 175.1 162.5 -4.4 45.6 19.5 52 266 C P G > S+ 0 0 68 0, 0.0 3,-1.6 0, 0.0 8,-0.4 0.820 117.5 60.3 -63.2 -36.3 -4.4 42.4 17.4 53 267 C E G 3 S+ 0 0 137 1,-0.3 -6,-0.0 -6,-0.1 8,-0.0 0.538 89.9 74.5 -71.3 -5.8 -4.5 44.1 14.1 54 268 C H G < S+ 0 0 45 -3,-1.3 37,-2.3 -8,-0.1 2,-0.8 0.513 76.7 85.4 -82.5 -10.3 -1.2 45.8 15.1 55 269 C V E < -C 90 0A 7 -3,-1.6 5,-0.4 35,-0.2 35,-0.2 -0.857 57.8-176.0 -94.6 110.2 0.7 42.6 14.4 56 270 C I E + 0 0 10 33,-1.2 -1,-0.2 -2,-0.8 34,-0.2 0.976 63.2 47.8 -71.5 -52.9 1.5 42.6 10.7 57 271 C Y E S+C 89 0A 44 32,-1.6 32,-2.7 1,-0.1 -1,-0.3 -0.988 105.1 30.9-139.7 141.6 3.0 39.1 10.6 58 272 C P S S- 0 0 5 0, 0.0 2,-0.4 0, 0.0 -1,-0.1 0.727 93.1-129.9 -67.3 161.3 2.1 36.5 11.7 59 273 C S - 0 0 15 287,-0.4 3,-0.4 -2,-0.1 -3,-0.1 -0.699 13.8-158.7 -83.5 132.4 -1.6 37.4 11.3 60 274 C L > + 0 0 12 -2,-0.4 3,-1.1 -8,-0.4 -1,-0.1 0.493 61.5 105.6 -90.2 -6.7 -3.5 36.8 14.5 61 275 C R T 3 S+ 0 0 178 1,-0.3 -1,-0.2 -9,-0.1 -8,-0.0 0.803 98.4 14.2 -47.0 -50.8 -7.0 36.5 13.0 62 276 C D T 3 S+ 0 0 26 -3,-0.4 -1,-0.3 4,-0.0 -2,-0.1 0.274 86.9 143.6-105.7 6.8 -7.3 32.7 13.3 63 277 C Q X> - 0 0 2 -3,-1.1 4,-2.5 1,-0.2 3,-0.5 -0.319 40.7-152.6 -59.6 117.6 -4.5 31.9 15.8 64 278 C P H 3> S+ 0 0 0 0, 0.0 4,-2.4 0, 0.0 5,-0.3 0.818 93.3 59.6 -65.0 -28.4 -5.5 29.1 18.1 65 279 C F H 3>>S+ 0 0 3 2,-0.2 4,-1.8 1,-0.2 5,-0.6 0.911 111.4 41.6 -63.9 -39.2 -3.2 30.3 20.9 66 280 C F H <>>S+ 0 0 13 -3,-0.5 5,-2.3 3,-0.2 4,-1.0 0.892 112.1 52.9 -74.5 -40.7 -5.1 33.7 20.9 67 281 C L H <5S+ 0 0 45 -4,-2.5 6,-3.2 3,-0.2 -2,-0.2 0.935 123.7 29.4 -56.0 -45.3 -8.5 32.2 20.6 68 282 C K H X5S+ 0 0 45 -4,-2.4 4,-1.3 4,-0.2 -2,-0.2 0.985 131.0 28.9 -80.9 -67.4 -7.8 29.9 23.6 69 283 C F H <5S+ 0 0 58 -4,-1.8 -3,-0.2 -5,-0.3 -2,-0.1 0.667 130.5 36.7 -73.5 -19.5 -5.4 31.7 25.9 70 284 C Y T < - 0 0 23 -2,-1.0 3,-0.9 1,-0.2 -1,-0.2 0.593 22.5-163.7-103.9 -6.5 -11.0 25.2 20.7 76 290 C G G > - 0 0 29 1,-0.2 3,-2.3 2,-0.1 -1,-0.2 -0.261 62.5 -0.5 63.3-145.1 -10.1 21.6 21.6 77 291 C D G > S+ 0 0 72 1,-0.3 3,-2.4 2,-0.2 4,-0.2 0.680 114.2 77.1 -65.4 -18.8 -7.5 19.6 19.9 78 292 C E G X S+ 0 0 68 -3,-0.9 3,-1.5 1,-0.3 -1,-0.3 0.778 81.7 72.7 -55.7 -26.8 -6.5 22.3 17.4 79 293 C I G < S+ 0 0 1 -3,-2.3 -1,-0.3 1,-0.2 -2,-0.2 0.720 82.1 72.9 -61.3 -18.6 -4.6 23.9 20.3 80 294 C L G < S+ 0 0 16 -3,-2.4 2,-0.4 -4,-0.2 -1,-0.2 0.654 79.6 83.7 -76.3 -14.6 -2.0 21.1 19.9 81 295 C V S < S- 0 0 15 -3,-1.5 2,-0.8 -4,-0.2 288,-0.2 -0.740 78.3-131.5 -89.7 134.1 -0.5 22.4 16.7 82 296 C A B +d 369 0B 1 286,-2.4 288,-2.6 -2,-0.4 -2,-0.1 -0.763 35.7 164.0 -80.3 113.7 2.2 25.0 17.0 83 297 C N + 0 0 6 -2,-0.8 -1,-0.1 286,-0.2 271,-0.1 0.482 41.5 96.0-104.2 -5.2 1.2 27.8 14.5 84 298 C L - 0 0 4 -51,-0.1 -45,-0.1 287,-0.1 287,-0.1 -0.775 63.5-140.3-100.0 127.8 3.4 30.7 15.7 85 299 C P - 0 0 5 0, 0.0 -2,-0.1 0, 0.0 287,-0.0 -0.316 21.1-118.5 -76.7 163.0 6.7 31.5 14.0 86 300 C N S S+ 0 0 46 285,-0.1 -74,-2.7 -2,-0.1 2,-0.4 0.259 97.9 62.0 -88.2 8.6 9.9 32.6 15.9 87 301 C K E +A 11 0A 58 -76,-0.2 2,-0.3 2,-0.0 -76,-0.2 -0.999 61.2 155.1-134.2 140.2 9.9 35.9 14.0 88 302 C A E -A 10 0A 0 -78,-2.4 -78,-2.6 -2,-0.4 2,-0.3 -0.951 20.4-156.6-151.0 164.5 7.2 38.6 14.0 89 303 C L E +AC 9 57A 7 -32,-2.7 -32,-1.6 -2,-0.3 -33,-1.2 -0.977 14.3 171.6-151.1 151.4 6.8 42.3 13.3 90 304 C A E -AC 8 55A 0 -82,-2.5 -82,-2.6 -2,-0.3 2,-0.5 -0.778 33.8-103.5-143.1 176.9 4.3 44.8 14.4 91 305 C I E +A 7 0A 35 -37,-2.3 2,-0.3 -2,-0.2 -84,-0.2 -0.968 43.5 161.6-119.4 121.8 3.5 48.5 14.4 92 306 C V E -A 6 0A 2 -86,-2.2 -86,-1.5 -2,-0.5 2,-0.2 -0.946 44.1 -96.5-136.3 152.0 4.0 50.4 17.7 93 307 C S E >> -A 5 0A 16 -2,-0.3 3,-2.0 -88,-0.2 4,-1.1 -0.533 36.6-120.6 -73.0 138.1 4.3 54.1 18.6 94 308 C G T 34 S+ 0 0 17 -90,-2.0 4,-0.5 1,-0.3 -1,-0.1 0.732 110.6 58.4 -51.0 -31.6 7.9 55.1 19.0 95 309 C K T 34 S+ 0 0 145 1,-0.2 4,-0.4 2,-0.1 -1,-0.3 0.817 108.6 46.4 -69.6 -29.6 7.5 56.2 22.6 96 310 C E T <> S+ 0 0 47 -3,-2.0 4,-2.6 1,-0.2 5,-0.2 0.738 88.7 91.2 -80.9 -22.5 6.3 52.7 23.5 97 311 C A H X S+ 0 0 0 -4,-1.1 4,-2.2 1,-0.2 -1,-0.2 0.826 90.3 36.7 -50.1 -53.8 9.1 50.8 21.7 98 312 C E H > S+ 0 0 97 -4,-0.5 4,-2.6 2,-0.2 -1,-0.2 0.929 115.5 55.2 -67.3 -43.6 11.8 50.4 24.4 99 313 C K H > S+ 0 0 100 -4,-0.4 4,-2.6 1,-0.2 -1,-0.2 0.901 110.4 48.6 -49.1 -46.0 9.1 49.9 27.1 100 314 C I H X S+ 0 0 0 -4,-2.6 4,-2.3 2,-0.2 -2,-0.2 0.888 106.9 53.5 -65.2 -45.8 7.8 47.0 24.9 101 315 C E H X S+ 0 0 38 -4,-2.2 4,-2.5 -5,-0.2 5,-0.2 0.957 113.7 43.6 -53.7 -50.7 11.3 45.5 24.3 102 316 C E H X S+ 0 0 105 -4,-2.6 4,-2.7 1,-0.2 5,-0.2 0.953 112.0 51.8 -61.2 -51.9 11.9 45.3 28.1 103 317 C E H X S+ 0 0 22 -4,-2.6 4,-2.3 -5,-0.2 -1,-0.2 0.851 112.1 47.8 -54.2 -38.1 8.4 44.1 28.9 104 318 C I H X S+ 0 0 0 -4,-2.3 4,-2.4 2,-0.2 5,-0.3 0.942 109.8 49.3 -71.3 -48.3 8.7 41.2 26.4 105 319 C K H X S+ 0 0 55 -4,-2.5 4,-2.5 -5,-0.2 -2,-0.2 0.949 115.3 47.3 -55.4 -46.5 12.1 40.0 27.4 106 320 C K H X S+ 0 0 58 -4,-2.7 4,-3.0 -5,-0.2 5,-0.3 0.895 108.6 52.6 -60.1 -47.9 10.8 40.0 31.0 107 321 C R H X S+ 0 0 72 -4,-2.3 4,-2.2 -5,-0.2 -1,-0.2 0.884 112.6 44.6 -61.7 -38.8 7.6 38.2 30.2 108 322 C I H X S+ 0 0 5 -4,-2.4 4,-2.6 2,-0.2 5,-0.2 0.943 114.0 51.1 -66.2 -46.7 9.4 35.4 28.4 109 323 C R H X S+ 0 0 90 -4,-2.5 4,-2.4 -5,-0.3 -2,-0.2 0.943 114.7 41.8 -51.6 -54.5 12.0 35.2 31.3 110 324 C D H X S+ 0 0 76 -4,-3.0 4,-2.2 2,-0.2 -1,-0.2 0.860 111.5 55.1 -66.8 -41.2 9.3 35.0 34.0 111 325 C F H X S+ 0 0 21 -4,-2.2 4,-2.7 -5,-0.3 5,-0.2 0.964 110.7 46.0 -55.7 -51.0 7.1 32.5 32.0 112 326 C L H X S+ 0 0 1 -4,-2.6 4,-2.5 1,-0.2 -2,-0.2 0.928 111.4 51.5 -59.6 -47.3 10.1 30.2 31.7 113 327 C L H X S+ 0 0 15 -4,-2.4 4,-2.4 -5,-0.2 -1,-0.2 0.866 110.7 49.3 -56.8 -37.4 11.0 30.6 35.4 114 328 C Q H X S+ 0 0 81 -4,-2.2 4,-2.6 2,-0.2 5,-0.3 0.921 109.6 50.1 -70.3 -45.0 7.4 29.7 36.4 115 329 C L H X S+ 0 0 1 -4,-2.7 4,-2.0 1,-0.2 -2,-0.2 0.914 111.0 51.9 -55.6 -42.6 7.3 26.7 34.2 116 330 C Y H X S+ 0 0 0 -4,-2.5 4,-2.3 -5,-0.2 -2,-0.2 0.929 109.6 46.9 -63.2 -46.7 10.6 25.6 35.8 117 331 C R H X S+ 0 0 92 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4,-2.8 2,-0.2 5,-0.2 0.938 112.0 49.8 -64.6 -49.9 17.6 1.0 -25.4 497 810 C M H X S+ 0 0 7 -4,-2.3 4,-2.7 1,-0.2 -1,-0.2 0.895 113.7 47.3 -54.9 -42.8 18.1 -0.5 -21.9 498 811 C L H X S+ 0 0 2 -4,-2.8 4,-2.9 2,-0.2 5,-0.3 0.928 111.5 48.4 -68.5 -45.5 14.6 0.8 -20.9 499 812 C K H X S+ 0 0 75 -4,-2.6 4,-2.7 -5,-0.2 5,-0.2 0.950 114.1 48.8 -57.3 -48.6 12.9 -0.5 -24.1 500 813 C F H X S+ 0 0 125 -4,-2.8 4,-2.3 1,-0.2 -2,-0.2 0.944 112.7 46.9 -54.7 -52.4 14.6 -3.9 -23.5 501 814 C E H X S+ 0 0 12 -4,-2.7 4,-1.6 -5,-0.2 -2,-0.2 0.911 112.6 47.8 -62.7 -44.5 13.7 -4.0 -19.9 502 815 C V H >< S+ 0 0 2 -4,-2.9 3,-0.5 1,-0.2 -1,-0.2 0.958 112.2 50.1 -59.4 -51.4 10.0 -3.1 -20.4 503 816 C I H 3< S+ 0 0 75 -4,-2.7 3,-0.2 -5,-0.3 -1,-0.2 0.878 105.0 60.0 -52.5 -39.8 9.7 -5.6 -23.2 504 817 C R H 3< S+ 0 0 164 -4,-2.3 2,-0.5 1,-0.2 -1,-0.2 0.873 112.4 36.3 -61.6 -41.0 11.3 -8.2 -20.9 505 818 C H << 0 0 43 -4,-1.6 -1,-0.2 -3,-0.5 -4,-0.0 -0.861 360.0 360.0-117.2 105.7 8.4 -7.9 -18.3 506 819 C I 0 0 100 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