==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=11-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER ISOMERASE/DNA 08-DEC-03 1RR8 . COMPND 2 MOLECULE: 5'- . SOURCE 2 SYNTHETIC: YES; . AUTHOR J.E.CHRENCIK,B.L.STAKER,A.B.BURGIN,L.STEWART,M.R.REDINBO . 494 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 28276.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 305 61.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 6 1.2 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 48 9.7 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 1 0.2 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 . 3 0.6 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 . 28 5.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 51 10.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 159 32.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 4 0.8 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 1 2 0 0 0 1 3 0 2 1 1 0 1 3 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 1 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 0 0 PARALLEL BRIDGES PER LADDER . 3 4 1 2 0 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 ANTIPARALLEL BRIDGES PER LADDER . 1 3 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 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 1 201 C A 0 0 159 0, 0.0 2,-0.1 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 142.9 50.5 -8.4 37.9 2 202 C A - 0 0 101 1,-0.1 2,-0.5 2,-0.0 0, 0.0 -0.453 360.0-115.8 -74.7 143.4 47.9 -6.5 35.8 3 203 C W - 0 0 63 -2,-0.1 2,-1.2 1,-0.1 3,-0.1 -0.702 13.9-153.3 -85.8 124.3 48.4 -5.9 32.0 4 204 C K > + 0 0 87 -2,-0.5 3,-1.4 1,-0.2 4,-0.3 -0.695 21.6 170.9 -95.9 80.1 48.8 -2.4 30.8 5 205 C W T 3 + 0 0 10 -2,-1.2 3,-0.2 1,-0.2 -1,-0.2 0.577 69.8 69.2 -65.9 -15.1 47.5 -2.8 27.3 6 206 C W T 3 S+ 0 0 33 1,-0.2 -1,-0.2 -3,-0.1 4,-0.1 0.641 92.3 56.6 -78.3 -17.7 47.6 1.0 26.8 7 207 C E S < S+ 0 0 135 -3,-1.4 -1,-0.2 2,-0.1 -2,-0.2 0.571 94.0 94.1 -89.0 -10.8 51.4 1.1 26.8 8 208 C E S S- 0 0 113 -4,-0.3 2,-0.4 -3,-0.2 3,-0.1 -0.268 94.7 -85.2 -78.7 164.9 51.5 -1.4 23.9 9 209 C E - 0 0 189 1,-0.1 -1,-0.1 -2,-0.0 -2,-0.1 -0.614 61.7 -95.2 -74.1 122.1 51.7 -0.6 20.2 10 210 C R - 0 0 148 -2,-0.4 -1,-0.1 1,-0.1 -4,-0.1 -0.104 43.4-103.0 -42.9 128.9 48.1 0.1 19.0 11 211 C Y - 0 0 46 1,-0.1 -1,-0.1 -3,-0.1 5,-0.0 -0.387 41.3-111.9 -60.6 125.2 46.4 -3.0 17.5 12 212 C P - 0 0 98 0, 0.0 2,-0.1 0, 0.0 -1,-0.1 -0.266 31.4-105.3 -60.8 146.8 46.3 -2.9 13.6 13 213 C E S S+ 0 0 178 1,-0.1 2,-0.7 3,-0.0 3,-0.1 -0.405 93.8 30.9 -73.8 146.8 43.0 -2.4 11.7 14 214 C G S S+ 0 0 27 -2,-0.1 2,-0.4 195,-0.1 -1,-0.1 -0.766 104.8 63.6 111.3 -83.1 41.4 -5.4 9.9 15 215 C I - 0 0 75 -2,-0.7 194,-0.2 1,-0.1 3,-0.1 -0.635 59.0-167.5 -80.8 128.8 42.5 -8.5 11.9 16 216 C K - 0 0 42 192,-3.2 2,-0.3 -2,-0.4 193,-0.1 0.687 65.9 -0.9 -88.9 -26.1 41.1 -8.5 15.5 17 217 C W - 0 0 7 191,-0.6 -1,-0.2 1,-0.1 3,-0.1 -0.987 38.4-155.2-160.2 164.9 43.2 -11.4 16.9 18 218 C K S S+ 0 0 147 1,-0.4 2,-0.3 -2,-0.3 -1,-0.1 0.613 89.9 26.6-113.2 -29.1 45.9 -14.0 16.2 19 219 C F + 0 0 50 168,-0.1 125,-1.1 169,-0.1 -1,-0.4 -0.998 61.4 171.3-140.0 141.9 44.9 -16.5 18.9 20 220 C L E +A 143 0A 0 -2,-0.3 167,-2.1 123,-0.2 2,-0.3 -0.903 4.3 162.6-156.7 123.3 41.6 -17.2 20.7 21 221 C E E +A 142 0A 61 121,-2.4 121,-3.0 -2,-0.3 2,-0.3 -0.980 7.3 152.3-146.3 131.7 40.6 -20.0 23.1 22 222 C H E -A 141 0A 11 -2,-0.3 119,-0.1 169,-0.3 116,-0.1 -0.952 49.2-113.8-150.9 164.1 37.7 -20.3 25.6 23 223 C K - 0 0 100 117,-0.5 171,-0.1 -2,-0.3 118,-0.1 0.213 59.7-119.4 -89.0 15.7 35.5 -23.0 27.3 24 224 C G - 0 0 3 169,-0.1 -1,-0.3 114,-0.1 2,-0.1 -0.129 47.7 -36.1 76.2-174.3 32.3 -22.0 25.4 25 225 C P - 0 0 6 0, 0.0 2,-0.6 0, 0.0 129,-0.2 -0.419 47.5-124.5 -85.9 156.6 29.0 -20.8 27.0 26 226 C V B -c 154 0B 23 127,-2.2 129,-2.5 -2,-0.1 2,-0.1 -0.897 34.0-133.4 -98.9 119.7 27.2 -21.8 30.2 27 227 C F - 0 0 46 -2,-0.6 151,-0.1 127,-0.2 129,-0.0 -0.337 28.0 -87.0 -74.9 152.1 23.7 -22.9 29.4 28 228 C A - 0 0 16 128,-0.3 -1,-0.1 149,-0.2 128,-0.1 -0.280 56.4 -91.4 -56.3 138.0 20.6 -21.8 31.2 29 229 C P - 0 0 99 0, 0.0 -1,-0.1 0, 0.0 3,-0.1 -0.218 53.4 -99.2 -53.2 137.8 19.7 -24.0 34.3 30 230 C P - 0 0 106 0, 0.0 2,-0.2 0, 0.0 0, 0.0 -0.286 41.7 -89.3 -64.3 151.6 17.4 -26.9 33.4 31 231 C Y - 0 0 50 1,-0.1 24,-0.0 -2,-0.0 0, 0.0 -0.422 33.2-146.9 -61.9 120.7 13.6 -26.8 34.1 32 232 C E - 0 0 159 -2,-0.2 -1,-0.1 -3,-0.1 0, 0.0 -0.849 27.3-125.6 -90.4 117.0 12.7 -28.1 37.5 33 233 C P - 0 0 84 0, 0.0 -1,-0.0 0, 0.0 22,-0.0 -0.136 22.7 -98.1 -62.9 159.2 9.3 -29.9 37.0 34 234 C L - 0 0 24 1,-0.1 71,-0.0 2,-0.1 20,-0.0 -0.596 42.5-121.1 -75.9 136.3 6.2 -29.0 39.1 35 235 C P > - 0 0 49 0, 0.0 3,-0.7 0, 0.0 -1,-0.1 -0.185 29.5 -96.5 -71.4 176.0 5.6 -31.5 42.0 36 236 C E T 3 S+ 0 0 153 1,-0.2 -2,-0.1 3,-0.0 0, 0.0 0.902 119.9 54.8 -60.5 -44.5 2.4 -33.6 42.3 37 237 C N T 3 S+ 0 0 110 1,-0.1 2,-1.2 2,-0.1 -1,-0.2 0.665 90.2 80.5 -65.9 -20.3 0.6 -31.3 44.8 38 238 C V S < S- 0 0 14 -3,-0.7 2,-0.2 67,-0.0 -1,-0.1 -0.738 71.7-176.9 -93.5 92.0 1.0 -28.2 42.4 39 239 C K - 0 0 50 -2,-1.2 2,-0.4 9,-0.1 65,-0.2 -0.577 22.0-139.8 -98.0 152.1 -1.9 -28.8 40.0 40 240 C F - 0 0 9 7,-0.4 7,-1.9 -2,-0.2 2,-0.4 -0.878 19.0-150.0-106.6 143.8 -3.1 -26.9 36.9 41 241 C Y E -DE 46 101C 59 60,-1.6 60,-2.8 -2,-0.4 2,-0.4 -0.885 16.8-178.1-121.7 144.0 -6.8 -26.4 36.1 42 242 C Y E > S-DE 45 100C 16 3,-2.6 3,-1.8 -2,-0.4 58,-0.2 -0.965 83.8 -11.0-138.4 121.0 -8.8 -26.0 33.0 43 243 C D T 3 S- 0 0 87 56,-2.4 57,-0.1 -2,-0.4 3,-0.1 0.699 128.0 -60.0 60.5 23.9 -12.6 -25.4 33.3 44 244 C G T 3 S+ 0 0 65 55,-0.4 2,-0.3 1,-0.3 -1,-0.3 0.230 116.9 110.3 91.4 -12.5 -12.3 -26.2 37.0 45 245 C K E < S-D 42 0C 147 -3,-1.8 -3,-2.6 1,-0.1 -1,-0.3 -0.739 74.7-104.5 -99.6 145.5 -11.0 -29.7 36.3 46 246 C V E -D 41 0C 78 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.308 37.7-179.7 -64.6 143.3 -7.5 -31.0 36.9 47 247 C M - 0 0 32 -7,-1.9 2,-0.5 2,-0.0 -7,-0.4 -0.896 20.5-145.3-151.8 115.9 -5.2 -31.4 33.8 48 248 C K - 0 0 182 -2,-0.3 2,-0.3 -9,-0.1 -9,-0.1 -0.724 24.7-143.9 -83.1 125.0 -1.6 -32.7 33.9 49 249 C L - 0 0 14 -2,-0.5 37,-0.0 1,-0.1 -2,-0.0 -0.708 16.4-107.1 -93.0 148.8 0.4 -30.9 31.2 50 250 C S > - 0 0 26 -2,-0.3 4,-2.8 1,-0.1 5,-0.3 -0.362 41.3-102.1 -67.0 149.9 3.1 -32.4 29.1 51 251 C P H > S+ 0 0 99 0, 0.0 4,-1.4 0, 0.0 5,-0.1 0.835 121.1 48.4 -43.1 -43.4 6.7 -31.2 30.0 52 252 C K H > S+ 0 0 133 2,-0.2 4,-1.5 1,-0.2 3,-0.2 0.939 116.8 41.1 -66.1 -47.5 7.0 -28.8 27.1 53 253 C A H > S+ 0 0 0 32,-0.2 4,-2.2 -3,-0.2 -1,-0.2 0.840 113.0 54.5 -68.0 -38.8 3.5 -27.2 27.7 54 254 C E H X S+ 0 0 32 -4,-2.8 4,-1.1 2,-0.2 -1,-0.2 0.762 105.3 54.7 -67.6 -29.2 4.0 -27.1 31.5 55 255 C E H X S+ 0 0 36 -4,-1.4 4,-0.9 -5,-0.3 3,-0.3 0.932 110.0 44.8 -72.5 -41.4 7.3 -25.2 31.0 56 256 C V H >X S+ 0 0 5 -4,-1.5 4,-1.1 1,-0.2 3,-0.6 0.903 109.1 57.7 -70.0 -34.1 5.6 -22.5 29.0 57 257 C A H 3X S+ 0 0 0 -4,-2.2 4,-2.0 1,-0.2 -1,-0.2 0.802 99.4 59.3 -65.1 -31.2 2.7 -22.4 31.6 58 258 C T H 3X S+ 0 0 2 -4,-1.1 4,-2.1 -3,-0.3 -1,-0.2 0.838 98.6 57.5 -67.9 -33.7 5.2 -21.6 34.4 59 259 C F H X S+ 0 0 3 -4,-1.1 4,-0.8 2,-0.2 3,-0.7 0.908 110.3 55.5 -71.5 -44.0 2.9 -17.0 32.7 61 261 C A H >< S+ 0 0 0 -4,-2.0 3,-0.6 1,-0.2 -2,-0.2 0.874 106.7 50.8 -56.2 -40.5 2.2 -18.1 36.3 62 262 C K H 3< S+ 0 0 121 -4,-2.1 3,-0.3 1,-0.2 -1,-0.2 0.712 114.1 43.5 -71.0 -25.4 5.3 -16.2 37.5 63 263 C M H X< S+ 0 0 42 -4,-0.8 3,-2.1 -3,-0.7 6,-0.3 0.457 81.6 106.8 -99.6 -2.2 4.2 -13.0 35.8 64 264 C L T << S+ 0 0 52 -4,-0.8 -1,-0.1 -3,-0.6 -2,-0.1 0.687 71.4 61.6 -49.4 -29.3 0.5 -13.3 36.8 65 265 C D T 3 S+ 0 0 113 -3,-0.3 -1,-0.3 -4,-0.2 2,-0.1 0.710 88.5 89.1 -72.6 -25.2 0.8 -10.5 39.4 66 266 C H S X S- 0 0 103 -3,-2.1 3,-1.0 1,-0.1 -3,-0.0 -0.453 80.6-127.5 -78.4 150.2 1.7 -7.9 36.7 67 267 C E G > S+ 0 0 173 1,-0.2 3,-1.0 -2,-0.1 -1,-0.1 0.635 101.0 71.9 -70.1 -16.9 -0.8 -5.8 34.8 68 268 C Y G > S+ 0 0 34 1,-0.2 3,-1.6 2,-0.2 -1,-0.2 0.730 81.1 71.1 -73.2 -21.6 0.6 -6.8 31.4 69 269 C T G < S+ 0 0 4 -3,-1.0 -1,-0.2 -6,-0.3 -2,-0.1 0.376 95.6 56.2 -74.9 5.1 -0.7 -10.4 31.6 70 270 C T G < S+ 0 0 103 -3,-1.0 2,-0.3 4,-0.0 -1,-0.3 0.289 84.5 110.4-115.2 1.8 -4.2 -8.9 31.1 71 271 C K S <> S- 0 0 92 -3,-1.6 4,-2.6 1,-0.1 5,-0.3 -0.617 70.8-128.2 -86.4 142.4 -3.4 -7.1 27.8 72 272 C E H > S+ 0 0 159 -2,-0.3 4,-2.3 2,-0.2 5,-0.2 0.905 108.1 44.1 -48.4 -55.1 -4.8 -8.2 24.4 73 273 C I H > S+ 0 0 59 1,-0.2 4,-2.7 2,-0.2 5,-0.2 0.931 114.5 49.8 -61.1 -45.5 -1.4 -8.4 22.6 74 274 C F H > S+ 0 0 0 1,-0.2 4,-2.7 -6,-0.2 -1,-0.2 0.902 115.2 42.5 -58.7 -52.1 0.3 -10.2 25.5 75 275 C R H X S+ 0 0 70 -4,-2.6 4,-2.3 2,-0.2 -1,-0.2 0.850 114.1 50.9 -65.4 -37.7 -2.4 -12.8 25.9 76 276 C K H X S+ 0 0 118 -4,-2.3 4,-2.1 -5,-0.3 -2,-0.2 0.946 115.0 43.2 -65.4 -50.2 -2.8 -13.3 22.1 77 277 C N H X S+ 0 0 18 -4,-2.7 4,-2.3 93,-0.3 96,-0.2 0.938 114.6 49.2 -63.1 -48.9 0.9 -13.8 21.6 78 278 C F H X S+ 0 0 1 -4,-2.7 4,-1.5 -5,-0.2 -2,-0.2 0.899 114.3 44.3 -55.8 -53.8 1.4 -16.1 24.7 79 279 C F H X S+ 0 0 32 -4,-2.3 4,-1.5 2,-0.2 -1,-0.2 0.855 111.0 53.5 -61.4 -41.1 -1.5 -18.4 23.8 80 280 C K H X S+ 0 0 126 -4,-2.1 4,-0.8 1,-0.2 3,-0.2 0.928 114.7 41.9 -61.6 -44.1 -0.5 -18.6 20.1 81 281 C D H X S+ 0 0 16 -4,-2.3 4,-0.8 1,-0.2 -1,-0.2 0.705 110.1 57.0 -75.7 -22.0 3.0 -19.7 21.1 82 282 C W H < S+ 0 0 0 -4,-1.5 -1,-0.2 -5,-0.2 -2,-0.2 0.767 99.1 62.2 -78.4 -26.5 1.8 -22.0 23.9 83 283 C R H >< S+ 0 0 77 -4,-1.5 3,-1.2 1,-0.2 -2,-0.2 0.874 100.2 52.7 -64.8 -39.9 -0.3 -23.9 21.3 84 284 C K H 3< S+ 0 0 108 -4,-0.8 -1,-0.2 1,-0.3 -2,-0.2 0.870 106.7 53.2 -63.8 -37.4 2.8 -24.9 19.4 85 285 C E T 3< S+ 0 0 55 -4,-0.8 -1,-0.3 -33,-0.1 -32,-0.2 0.320 96.5 91.5 -83.9 9.1 4.3 -26.3 22.6 86 286 C M S < S- 0 0 15 -3,-1.2 2,-0.1 -34,-0.1 -37,-0.0 -0.673 77.9-113.6-104.3 158.0 1.3 -28.5 23.3 87 287 C T > - 0 0 49 -2,-0.2 4,-2.1 1,-0.1 3,-0.4 -0.462 34.9-106.3 -82.9 160.8 0.5 -32.1 22.3 88 288 C N H > S+ 0 0 115 1,-0.2 4,-0.8 2,-0.2 -1,-0.1 0.768 123.2 54.5 -59.7 -24.4 -2.4 -32.8 19.8 89 289 C E H 4 S+ 0 0 134 2,-0.2 4,-0.5 1,-0.2 -1,-0.2 0.871 110.5 44.8 -76.1 -38.3 -4.4 -34.1 22.8 90 290 C E H >> S+ 0 0 10 -3,-0.4 4,-2.5 1,-0.2 3,-0.6 0.788 105.3 61.9 -74.9 -32.8 -3.9 -30.9 24.7 91 291 C K H 3< S+ 0 0 75 -4,-2.1 -1,-0.2 1,-0.2 -2,-0.2 0.792 102.5 52.6 -63.2 -30.8 -4.6 -28.7 21.6 92 292 C N T 3< S+ 0 0 136 -4,-0.8 -1,-0.2 -3,-0.2 -2,-0.2 0.665 116.0 36.6 -81.3 -20.1 -8.2 -30.2 21.5 93 293 C I T <4 S+ 0 0 91 -3,-0.6 2,-1.2 -4,-0.5 -2,-0.2 0.858 107.2 65.1 -96.6 -48.6 -9.0 -29.4 25.1 94 294 C I < + 0 0 0 -4,-2.5 -1,-0.2 1,-0.2 3,-0.1 -0.635 53.6 153.3 -83.4 92.7 -7.3 -26.0 25.6 95 295 C T + 0 0 92 -2,-1.2 2,-0.3 1,-0.2 -1,-0.2 0.756 64.4 16.2 -90.4 -29.6 -9.2 -23.6 23.2 96 296 C N - 0 0 44 1,-0.1 3,-0.3 -17,-0.0 -1,-0.2 -0.952 64.5-126.1-142.6 164.9 -8.6 -20.3 25.1 97 297 C L S > S+ 0 0 11 -2,-0.3 3,-1.0 1,-0.2 -1,-0.1 0.745 101.2 66.5 -81.8 -25.9 -6.3 -18.8 27.8 98 298 C S T 3 S+ 0 0 90 1,-0.3 -1,-0.2 3,-0.1 0, 0.0 0.727 93.5 55.7 -72.5 -24.0 -9.2 -17.5 29.9 99 299 C K T 3 S+ 0 0 98 -3,-0.3 -56,-2.4 -57,-0.1 2,-0.4 0.471 91.5 98.0 -86.6 -2.9 -10.6 -20.9 30.9 100 300 C C E < -E 42 0C 15 -3,-1.0 2,-0.6 -58,-0.2 -58,-0.2 -0.738 61.9-154.9 -90.9 133.3 -7.1 -21.8 32.3 101 301 C D E +E 41 0C 64 -60,-2.8 -60,-1.6 -2,-0.4 3,-0.2 -0.916 23.3 164.2-114.0 110.1 -6.4 -21.4 36.0 102 302 C F >> + 0 0 8 -2,-0.6 4,-2.2 1,-0.2 3,-1.5 0.529 45.3 108.2 -99.8 -8.7 -2.7 -20.8 37.0 103 303 C T H 3> S+ 0 0 69 1,-0.3 4,-1.9 2,-0.2 -1,-0.2 0.719 78.1 50.3 -39.8 -38.7 -3.4 -19.6 40.6 104 304 C Q H 3> S+ 0 0 52 -3,-0.2 4,-1.2 -65,-0.2 -1,-0.3 0.830 111.6 47.9 -74.5 -32.6 -2.1 -22.7 42.2 105 305 C M H <> S+ 0 0 0 -3,-1.5 4,-1.7 2,-0.2 -2,-0.2 0.917 110.5 52.8 -71.4 -42.2 1.2 -22.6 40.2 106 306 C S H X S+ 0 0 10 -4,-2.2 4,-1.4 1,-0.2 -2,-0.2 0.902 106.6 52.5 -60.5 -42.4 1.6 -18.9 41.0 107 307 C Q H X S+ 0 0 128 -4,-1.9 4,-2.0 1,-0.2 -1,-0.2 0.837 107.3 52.2 -63.4 -37.2 1.2 -19.7 44.8 108 308 C Y H X S+ 0 0 63 -4,-1.2 4,-1.7 2,-0.2 -1,-0.2 0.851 107.8 51.2 -68.0 -39.1 4.0 -22.3 44.7 109 309 C F H X S+ 0 0 38 -4,-1.7 4,-1.0 2,-0.2 -2,-0.2 0.805 111.5 46.7 -71.9 -24.9 6.4 -20.0 43.0 110 310 C K H X S+ 0 0 104 -4,-1.4 4,-2.0 2,-0.2 -2,-0.2 0.875 111.3 53.8 -79.3 -36.4 5.7 -17.3 45.7 111 311 C A H X S+ 0 0 50 -4,-2.0 4,-1.2 1,-0.2 -2,-0.2 0.816 107.2 50.2 -65.5 -34.0 6.2 -20.1 48.3 112 312 C Q H X S+ 0 0 79 -4,-1.7 4,-0.9 2,-0.2 -1,-0.2 0.816 109.1 51.2 -74.1 -32.1 9.6 -21.0 46.8 113 313 C T H X S+ 0 0 78 -4,-1.0 4,-0.8 2,-0.2 3,-0.2 0.884 111.3 48.1 -71.9 -37.8 10.7 -17.4 46.9 114 314 C E H < S+ 0 0 119 -4,-2.0 -2,-0.2 1,-0.2 -1,-0.2 0.796 114.4 47.4 -71.7 -28.1 9.7 -17.2 50.6 115 315 C A H < S+ 0 0 52 -4,-1.2 3,-0.4 1,-0.2 -1,-0.2 0.600 101.4 65.6 -88.3 -16.2 11.5 -20.5 51.2 116 316 C R H >< S+ 0 0 149 -4,-0.9 3,-0.6 -3,-0.2 -2,-0.2 0.749 99.5 49.6 -78.8 -25.2 14.7 -19.3 49.4 117 317 C K T 3< S+ 0 0 136 -4,-0.8 -1,-0.2 1,-0.2 -2,-0.1 0.430 102.4 64.2 -92.4 1.4 15.6 -16.6 51.9 118 318 C Q T 3 S+ 0 0 147 -3,-0.4 -1,-0.2 -4,-0.1 -2,-0.1 0.180 77.8 132.1-106.3 13.3 15.1 -19.0 54.8 119 319 C M < - 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