___________________________________________________________________ CYANA 1.0.6 (pgi) Copyright (c) 2002 Peter Guntert Contains CANDID, copyright (c) 2002 Peter Guntert, Torsten Herrmann All rights reserved. ___________________________________________________________________ cyana> - at3g01050: read lib /usr/local/lib/cyana/lib/cyana.lib Library file "/usr/local/lib/cyana/lib/cyana.lib" read, 50 residue types. - at3g01050: read seq ./at3g01050.seq Sequence file "./at3g01050.seq" read, 101 residues. - at3g01050: peakcheck peaks=c13no_43,n15no_43,c13no_ar_42 prot=at3g01050_final ------------------------------------------------------------ Peak list : c13no_43 Proton list: at3g01050_final - peakcheck: read prot at3g01050_final unknown=warn Chemical shift list "at3g01050_final.prot" read, 1034 chemical shifts. - peakcheck: read peaks c13no_43 *** WARNING: Assignment of peak 95 not found in chemical shift list. *** WARNING: Assignment of peak 109 not found in chemical shift list. *** WARNING: Assignment of peak 143 not found in chemical shift list. *** WARNING: Assignment of peak 390 not found in chemical shift list. *** WARNING: Assignment of peak 396 not found in chemical shift list. *** WARNING: Assignment of peak 442 not found in chemical shift list. *** WARNING: Assignment of peak 984 not found in chemical shift list. *** WARNING: Assignment of peak 1007 not found in chemical shift list. *** WARNING: Assignment of peak 1283 not found in chemical shift list. *** WARNING: Assignment of peak 1285 not found in chemical shift list. *** WARNING: Assignment of peak 1286 not found in chemical shift list. *** WARNING: Assignment of peak 1287 not found in chemical shift list. *** WARNING: Assignment of peak 1296 not found in chemical shift list. *** WARNING: Assignment of peak 1297 not found in chemical shift list. *** WARNING: Assignment of peak 1300 not found in chemical shift list. *** WARNING: Assignment of peak 1301 not found in chemical shift list. *** WARNING: Assignment of peak 1310 not found in chemical shift list. *** WARNING: Assignment of peak 1311 not found in chemical shift list. *** WARNING: Assignment of peak 1312 not found in chemical shift list. *** WARNING: Assignment of peak 1313 not found in chemical shift list. *** WARNING: Assignment of peak 1473 not found in chemical shift list. *** WARNING: Assignment of peak 1486 not found in chemical shift list. *** WARNING: Assignment of peak 1682 not found in chemical shift list. *** WARNING: Assignment of peak 1683 not found in chemical shift list. *** WARNING: Assignment of peak 1684 not found in chemical shift list. *** WARNING: Assignment of peak 1688 not found in chemical shift list. *** WARNING: Assignment of peak 1717 not found in chemical shift list. *** WARNING: Assignment of peak 1767 not found in chemical shift list. *** WARNING: Assignment of peak 1768 not found in chemical shift list. *** WARNING: Assignment of peak 1770 not found in chemical shift list. *** WARNING: Assignment of peak 1779 not found in chemical shift list. *** WARNING: Assignment of peak 1781 not found in chemical shift list. *** WARNING: Assignment of peak 1946 not found in chemical shift list. *** WARNING: Assignment of peak 1965 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 1965. *** WARNING: Assignment of peak 1972 not found in chemical shift list. *** WARNING: Assignment of peak 1974 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 1974. *** WARNING: Assignment of peak 1992 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 1992. *** WARNING: Assignment of peak 1997 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 1997. *** WARNING: Assignment of peak 2001 not found in chemical shift list. *** WARNING: Assignment of peak 2019 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 2019. *** WARNING: Assignment of peak 2033 not found in chemical shift list. *** WARNING: Assignment of peak 2041 not found in chemical shift list. *** WARNING: Assignment of peak 2048 not found in chemical shift list. *** WARNING: Assignment of peak 2069 not found in chemical shift list. *** WARNING: Assignment of peak 2080 not found in chemical shift list. *** WARNING: Assignment of peak 2084 not found in chemical shift list. *** WARNING: Assignment of peak 2089 not found in chemical shift list. *** WARNING: Assignment of peak 2097 not found in chemical shift list. *** WARNING: Assignment of peak 2104 not found in chemical shift list. *** WARNING: Assignment of peak 2356 not found in chemical shift list. *** WARNING: Assignment of peak 2491 not found in chemical shift list. *** WARNING: Assignment of peak 2537 not found in chemical shift list. *** WARNING: Assignment of peak 2538 not found in chemical shift list. *** WARNING: Assignment of peak 2539 not found in chemical shift list. *** WARNING: Assignment of peak 2547 not found in chemical shift list. *** WARNING: Assignment of peak 2551 not found in chemical shift list. *** WARNING: Assignment of peak 2568 not found in chemical shift list. *** WARNING: Assignment of peak 2763 not found in chemical shift list. *** WARNING: Assignment of peak 3392 not found in chemical shift list. *** WARNING: Assignment of peak 3607 not found in chemical shift list. *** WARNING: Assignment of peak 3667 not found in chemical shift list. *** WARNING: Assignment of peak 3705 not found in chemical shift list. *** WARNING: Assignment of peak 3706 not found in chemical shift list. *** WARNING: Assignment of peak 3707 not found in chemical shift list. *** WARNING: Assignment of peak 3708 not found in chemical shift list. *** WARNING: Assignment of peak 3765 not found in chemical shift list. *** WARNING: Assignment of peak 3767 not found in chemical shift list. *** WARNING: Assignment of peak 4036 not found in chemical shift list. *** WARNING: Assignment of peak 4037 not found in chemical shift list. *** WARNING: Assignment of peak 4038 not found in chemical shift list. *** WARNING: Assignment of peak 4040 not found in chemical shift list. *** WARNING: Assignment of peak 4042 not found in chemical shift list. *** WARNING: Assignment of peak 4044 not found in chemical shift list. *** WARNING: Assignment of peak 4069 not found in chemical shift list. *** WARNING: Assignment of peak 4209 not found in chemical shift list. *** WARNING: Assignment of peak 4210 not found in chemical shift list. *** WARNING: Assignment of peak 4211 not found in chemical shift list. *** WARNING: Assignment of peak 4212 not found in chemical shift list. *** WARNING: Assignment of peak 4213 not found in chemical shift list. *** WARNING: Assignment of peak 4214 not found in chemical shift list. *** WARNING: Assignment of peak 4257 not found in chemical shift list. *** WARNING: Assignment of peak 4338 not found in chemical shift list. *** WARNING: Assignment of peak 4339 not found in chemical shift list. *** WARNING: Assignment of peak 4340 not found in chemical shift list. *** WARNING: Assignment of peak 4341 not found in chemical shift list. *** WARNING: Assignment of peak 4530 not found in chemical shift list. Peak list "c13no_43.peaks" read, 2274 peaks, 1635 assignments. - peakcheck: atom shift unusual Atom shift limit1 - limit2 HE3 LYS+ 63 3.282 1.310 3.230 N ALA 70 134.559 113.700 133.900 HB2 LYS+ 78 2.383 0.780 2.300 CG LYS+ 78 27.188 20.900 26.440 CG LYS+ 108 29.224 20.900 26.440 CD LYS+ 110 38.000 25.400 33.500 6 shifts outside expected range. - peakcheck: atom shift check Atom Residue Shift Median Deviation Peaks HN HIS+ 14 8.223 8.448 0.228 2 HB3 HIS+ 14 3.025 3.060 0.035 2 HN GLN 16 8.173 8.194 0.051 5 HN LEU 17 8.955 8.986 0.031 5 HN GLU- 18 8.482 8.509 0.042 8 HG13 ILE 19 1.685 1.673 0.039 4 HA LYS+ 20 4.722 4.757 0.035 3 HN PHE 21 8.939 8.963 0.042 5 HB3 PHE 21 2.724 2.737 0.038 11 HN LEU 23 9.288 9.311 0.034 9 QD1 LEU 23 0.586 0.586 0.032 32 CG2 THR 24 23.087 23.106 0.650 9 HN ASP- 25 7.608 7.633 0.031 2 HG13 ILE 29 1.552 0.993 0.588 8 HA PRO 31 4.995 4.986 0.033 5 HN ALA 33 8.193 8.209 0.034 4 HA THR 39 4.712 4.789 0.080 2 HB THR 39 4.815 4.759 0.056 2 HN LYS+ 44 7.887 7.916 0.046 6 HA LYS+ 44 3.529 3.523 0.045 20 HB3 GLU- 45 2.237 2.239 0.200 10 QG2 ILE 48 0.683 0.716 0.043 16 HG13 ILE 48 1.459 1.465 0.030 8 CB SER 49 63.546 63.538 0.996 5 CG GLU- 50 37.014 36.708 0.411 3 HN LYS+ 55 7.811 7.837 0.038 5 HB3 LYS+ 55 1.946 1.776 0.170 6 CG LYS+ 55 25.848 25.250 0.598 3 HG3 LYS+ 55 1.430 1.398 0.032 5 HN GLU- 56 8.735 8.776 0.045 4 HA1 GLY 58 2.215 2.225 0.575 13 HA PRO 59 4.245 4.261 0.031 7 HB3 GLU- 64 2.023 2.025 0.337 6 HG3 GLU- 64 2.027 2.055 0.251 7 HA VAL 65 4.181 4.203 0.030 4 HB VAL 65 2.098 2.012 0.088 6 HB3 LYS+ 66 1.662 1.657 0.030 8 HN SER 69 8.785 8.814 0.036 5 HA GLU- 75 4.262 4.222 0.048 4 HB3 ASN 76 2.841 2.872 0.031 3 CG LYS+ 78 27.188 26.764 0.458 15 HG3 LYS+ 78 1.376 1.372 0.263 13 HG3 LYS+ 81 1.357 1.342 0.041 5 CB ARG+ 84 31.938 31.565 0.490 9 HA PRO 86 4.409 4.475 0.066 3 HD3 PRO 86 3.819 3.828 0.043 7 CG2 VAL 87 21.162 20.497 0.665 8 HG LEU 90 1.438 1.627 0.189 4 QD2 LEU 90 0.815 0.836 0.032 5 HA ALA 91 4.383 4.238 0.145 1 QB ALA 91 1.424 1.366 0.058 5 HN ALA 93 7.802 7.826 0.035 3 HG3 MET 97 2.215 2.198 0.036 8 QG2 VAL 99 0.958 0.951 0.032 18 HB ILE 101 2.070 2.064 0.031 13 QG2 ILE 101 0.701 0.716 0.037 16 HA ALA 103 4.535 4.545 0.033 3 HB VAL 105 2.122 2.026 0.096 1 HB2 LYS+ 110 2.087 2.122 0.035 1 59 shifts with spread larger than tolerance. - peakcheck: peak deviations Peak Dim Deviation Atom Residue 16 1 0.074 HA THR 39 20 3 -0.638 CG2 THR 24 27 3 -0.650 CG2 THR 24 55 3 -0.632 CG2 THR 24 78 2 0.032 QG2 VAL 99 363 1 0.221 HN HIS+ 14 364 3 -0.996 CB SER 49 389 1 -0.096 HB VAL 105 521 3 -0.665 CG2 VAL 87 673 2 -0.053 QB ALA 91 674 2 -0.058 QB ALA 91 679 1 -0.145 HA ALA 91 679 2 -0.058 QB ALA 91 733 1 -0.041 HG3 LYS+ 81 935 1 0.036 HG3 MET 97 940 1 -0.039 HG13 ILE 19 950 2 0.033 QG2 ILE 48 951 2 0.032 QG2 ILE 48 952 2 0.034 QG2 ILE 48 953 2 0.033 QG2 ILE 48 954 2 0.034 QG2 ILE 48 955 2 0.037 QG2 ILE 48 960 1 0.038 QG2 ILE 48 960 2 0.033 QG2 ILE 48 963 2 0.036 QG2 ILE 48 991 2 -0.038 HA GLU- 75 1158 1 0.032 QG2 ILE 48 1268 1 0.030 HA VAL 65 1321 1 0.033 HA ALA 103 1374 1 0.031 HN LEU 17 1375 1 0.031 HN LEU 17 1451 2 0.575 HA1 GLY 58 1757 1 0.038 HB3 PHE 21 1800 1 0.042 QG2 ILE 48 1801 2 0.032 HG3 GLU- 64 1805 2 0.251 HG3 GLU- 64 1836 3 -0.411 CG GLU- 50 1938 2 -0.088 HB VAL 65 1952 2 -0.086 HB VAL 65 1965 3 -965.977 CB LYS+ 110 1974 3 -965.991 CB LYS+ 110 1992 3 -966.060 CB LYS+ 110 1997 3 -966.012 CB LYS+ 110 2019 2 0.035 HB2 LYS+ 110 2019 3 -966.041 CB LYS+ 110 2049 1 -0.170 HB3 LYS+ 55 2049 2 -0.170 HB3 LYS+ 55 2057 2 -0.170 HB3 LYS+ 55 2068 1 0.039 HD3 PRO 86 2105 2 0.337 HB3 GLU- 64 2124 3 -0.490 CB ARG+ 84 2128 3 -0.413 CB ARG+ 84 2154 1 0.043 HN GLU- 56 2155 1 0.035 HN GLU- 56 2177 2 0.035 HB3 HIS+ 14 2533 1 0.064 HA PRO 86 2618 2 -0.559 HG13 ILE 29 2636 3 -0.458 CG LYS+ 78 2641 3 -0.442 CG LYS+ 78 2667 1 0.036 HN SER 69 2694 1 0.032 HN LYS+ 55 2694 2 -0.032 HG3 LYS+ 55 2694 3 -0.598 CG LYS+ 55 2851 1 0.037 QG2 ILE 48 2941 2 0.032 QD2 LEU 90 2991 1 -0.086 HB VAL 65 3302 1 -0.048 QB ALA 91 3302 2 -0.058 QB ALA 91 3389 2 0.032 QD2 LEU 90 3448 3 -0.424 CG LYS+ 78 3449 3 -0.424 CG LYS+ 78 3450 3 -0.424 CG LYS+ 78 3459 1 0.031 HN LEU 17 3485 1 0.046 HN LYS+ 44 3491 2 0.189 HG LEU 90 3500 1 0.031 HN LEU 17 3514 1 0.030 HN GLU- 18 3560 2 -0.200 HB3 GLU- 45 3571 1 0.032 HN LYS+ 44 3574 1 0.031 HA PRO 59 3635 1 -0.033 HA PRO 31 3667 2 0.031 HB3 ASN 76 3670 2 0.031 HB3 ASN 76 3682 1 0.042 HN PHE 21 3687 1 0.031 HN ASP- 25 3721 1 0.032 QD1 LEU 23 3735 1 0.255 HG3 LYS+ 78 3736 1 0.263 HG3 LYS+ 78 3751 1 0.042 HN GLU- 18 3805 2 0.033 QG2 ILE 48 3806 2 0.033 QG2 ILE 48 3861 3 -0.638 CG2 THR 24 3926 1 0.030 HG13 ILE 48 3927 1 0.043 QG2 ILE 48 3934 1 0.039 HN GLU- 56 3972 1 -0.031 HB ILE 101 3974 1 -0.031 HB ILE 101 3989 2 -0.559 HG13 ILE 29 3990 2 -0.559 HG13 ILE 29 3993 1 -0.588 HG13 ILE 29 3994 1 -0.563 HG13 ILE 29 3994 2 -0.559 HG13 ILE 29 3995 2 -0.559 HG13 ILE 29 3996 1 -0.576 HG13 ILE 29 4028 1 0.030 HN GLU- 18 4030 1 0.031 HN LEU 17 4058 1 -0.078 HB VAL 65 4058 2 -0.086 HB VAL 65 4063 2 -0.088 HB VAL 65 4070 1 0.035 HN ALA 93 4085 3 -0.665 CG2 VAL 87 4086 3 -0.665 CG2 VAL 87 4087 3 -0.665 CG2 VAL 87 4092 3 -0.665 CG2 VAL 87 4120 2 0.575 HA1 GLY 58 4135 2 0.332 HB3 GLU- 64 4140 1 -0.045 HA LYS+ 44 4142 1 0.032 HN LYS+ 44 4156 2 -0.032 HG3 LYS+ 55 4156 3 -0.598 CG LYS+ 55 4162 1 0.045 HN GLU- 56 4179 1 0.034 HN LEU 23 4268 1 0.051 HN GLN 16 4270 1 0.039 HD3 PRO 86 4272 1 0.066 HA PRO 86 4273 1 0.066 HA PRO 86 4279 1 0.043 HD3 PRO 86 4282 1 0.188 HG LEU 90 4282 2 0.189 HG LEU 90 4283 2 0.189 HG LEU 90 4305 3 -0.413 CB ARG+ 84 4306 3 -0.413 CB ARG+ 84 4315 1 -0.048 HA GLU- 75 4315 2 -0.042 HA GLU- 75 4319 2 -0.038 HA GLU- 75 4354 1 0.030 QG2 ILE 101 4360 1 0.037 QG2 ILE 101 4366 2 -0.170 HB3 LYS+ 55 4368 2 -0.032 HG3 LYS+ 55 4368 3 -0.598 CG LYS+ 55 4369 2 -0.170 HB3 LYS+ 55 4416 1 0.030 HB3 LYS+ 66 4419 1 -0.056 HB THR 39 4420 3 -0.458 CG LYS+ 78 4421 3 -0.458 CG LYS+ 78 4423 3 -0.424 CG LYS+ 78 4424 3 -0.424 CG LYS+ 78 4425 3 -0.424 CG LYS+ 78 4426 3 -0.424 CG LYS+ 78 4427 3 -0.424 CG LYS+ 78 4428 3 -0.424 CG LYS+ 78 4429 3 -0.424 CG LYS+ 78 4448 3 -0.665 CG2 VAL 87 4450 3 -0.665 CG2 VAL 87 4451 3 -0.665 CG2 VAL 87 4460 1 0.034 HN ALA 33 4462 1 0.035 HA LYS+ 20 4463 1 0.035 HA LYS+ 20 4466 2 -0.170 HB3 LYS+ 55 4470 1 0.038 HN LYS+ 55 4494 1 0.228 HN HIS+ 14 4494 2 0.035 HB3 HIS+ 14 4513 1 0.080 HA THR 39 4514 1 -0.056 HB THR 39 164 deviations larger than tolerance. ------------------------------------------------------------ Peak list : n15no_43 Proton list: at3g01050_final - peakcheck: read prot at3g01050_final unknown=warn Chemical shift list "at3g01050_final.prot" read, 1034 chemical shifts. - peakcheck: read peaks n15no_43 *** WARNING: Assignment of peak 78 not found in chemical shift list. *** WARNING: Assignment of peak 112 not found in chemical shift list. *** WARNING: Assignment of peak 266 not found in chemical shift list. *** WARNING: Assignment of peak 269 not found in chemical shift list. *** WARNING: Assignment of peak 343 not found in chemical shift list. *** WARNING: Assignment of peak 345 not found in chemical shift list. *** WARNING: Assignment of peak 347 not found in chemical shift list. *** WARNING: Assignment of peak 348 not found in chemical shift list. *** WARNING: Assignment of peak 349 not found in chemical shift list. *** WARNING: Assignment of peak 400 not found in chemical shift list. *** WARNING: Assignment of peak 401 not found in chemical shift list. *** WARNING: Assignment of peak 402 not found in chemical shift list. *** WARNING: Assignment of peak 439 not found in chemical shift list. *** WARNING: Assignment of peak 463 not found in chemical shift list. *** WARNING: Assignment of peak 464 not found in chemical shift list. *** WARNING: Assignment of peak 466 not found in chemical shift list. *** WARNING: Assignment of peak 491 not found in chemical shift list. *** WARNING: Assignment of peak 639 not found in chemical shift list. *** WARNING: Assignment of peak 641 not found in chemical shift list. *** WARNING: Assignment of peak 642 not found in chemical shift list. *** WARNING: Assignment of peak 644 not found in chemical shift list. *** WARNING: Assignment of peak 649 not found in chemical shift list. *** WARNING: Assignment of peak 783 not found in chemical shift list. *** WARNING: Assignment of peak 992 not found in chemical shift list. *** WARNING: Assignment of peak 993 not found in chemical shift list. *** WARNING: Assignment of peak 994 not found in chemical shift list. *** WARNING: Assignment of peak 995 not found in chemical shift list. *** WARNING: Assignment of peak 1009 not found in chemical shift list. *** WARNING: Assignment of peak 1101 not found in chemical shift list. *** WARNING: Assignment of peak 1110 not found in chemical shift list. *** WARNING: Assignment of peak 1140 not found in chemical shift list. *** WARNING: Assignment of peak 1197 not found in chemical shift list. *** WARNING: Assignment of peak 1199 not found in chemical shift list. *** WARNING: Assignment of peak 1200 not found in chemical shift list. *** WARNING: Assignment of peak 1201 not found in chemical shift list. *** WARNING: Assignment of peak 1202 not found in chemical shift list. *** WARNING: Assignment of peak 1238 not found in chemical shift list. *** WARNING: Assignment of peak 1267 not found in chemical shift list. *** WARNING: Assignment of peak 1295 not found in chemical shift list. *** WARNING: Assignment of peak 1301 not found in chemical shift list. *** WARNING: Assignment of peak 1302 not found in chemical shift list. *** WARNING: Assignment of peak 1351 not found in chemical shift list. *** WARNING: Assignment of peak 1352 not found in chemical shift list. *** WARNING: Assignment of peak 1353 not found in chemical shift list. Peak list "n15no_43.peaks" read, 1165 peaks, 788 assignments. - peakcheck: atom shift check Atom Residue Shift Median Deviation Peaks QB ALA 11 1.366 1.338 0.030 3 HB VAL 13 1.964 1.934 0.030 1 HN ASN 15 8.057 8.419 0.362 4 HB3 ASN 15 2.244 2.773 0.543 4 HG3 GLN 16 2.239 2.208 0.031 3 QD1 LEU 17 0.934 0.905 0.036 2 HB2 GLU- 18 2.009 1.986 0.031 3 HB3 GLU- 18 1.773 1.745 0.033 2 HA LYS+ 20 4.722 4.703 0.030 3 HB2 PHE 21 2.958 2.931 0.043 3 HB3 LEU 23 1.744 1.720 0.032 4 HB THR 24 4.433 4.413 0.032 2 HA PRO 31 4.995 4.956 0.039 1 QB ALA 33 1.146 1.125 0.032 5 HB2 PRO 35 1.953 1.949 0.031 3 HN VAL 40 8.727 8.710 0.034 12 HA LEU 43 3.738 3.700 0.038 2 HA GLU- 45 3.869 3.844 0.034 3 HA ILE 48 3.432 3.406 0.034 2 QG2 ILE 48 0.683 0.712 0.032 2 QD1 ILE 48 0.397 0.368 0.044 3 HA SER 49 4.231 4.206 0.038 2 HB3 GLU- 50 2.375 1.709 0.667 2 HB3 TRP 51 3.055 3.023 0.032 1 HB2 PRO 52 2.226 2.219 0.037 3 HB3 LYS+ 55 1.946 1.758 0.189 2 HB2 PRO 59 1.619 1.753 0.134 1 HB3 PRO 59 1.430 1.914 0.484 1 HA LYS+ 63 4.101 4.066 0.044 2 QG2 VAL 65 0.732 0.702 0.031 2 HA ILE 68 4.997 4.957 0.041 4 HA SER 69 4.984 4.957 0.084 3 QG2 VAL 73 0.947 0.920 0.036 2 N ASN 76 123.542 120.208 3.334 1 HN ASN 76 8.321 8.246 0.075 1 HB3 SER 77 3.862 3.920 0.058 1 HG2 LYS+ 78 1.651 1.617 0.036 2 HG3 LYS+ 81 1.357 1.329 0.051 2 HN ASP- 82 7.527 7.531 0.032 17 HA PRO 86 4.409 4.464 0.055 1 HB3 ASN 89 2.812 2.788 0.035 4 HA ALA 91 4.383 4.227 0.166 2 QB ALA 91 1.424 1.352 0.078 2 QB ALA 93 1.404 1.373 0.032 2 HA MET 97 4.970 4.953 0.032 2 HB VAL 105 2.122 2.008 0.114 1 QG2 VAL 105 0.933 0.915 0.039 2 47 shifts with spread larger than tolerance. - peakcheck: peak deviations Peak Dim Deviation Atom Residue 31 1 -0.036 QG2 VAL 73 37 1 -0.041 HA ILE 68 71 1 -0.032 HA MET 97 89 1 -0.031 HB2 PRO 35 154 1 -0.078 QB ALA 91 171 1 -0.032 HB3 TRP 51 176 1 -0.034 HA ILE 48 195 1 -0.030 QB ALA 11 200 1 -0.033 HB3 GLU- 18 213 1 -0.036 QD1 LEU 17 301 1 -0.032 HG2 LYS+ 78 413 1 -0.189 HB3 LYS+ 55 418 1 -0.037 HB2 PRO 52 517 1 -0.032 QB ALA 93 526 1 -0.039 HA PRO 31 527 1 -0.031 HB2 GLU- 18 556 1 -0.039 QG2 VAL 105 562 1 -0.030 HB VAL 13 594 1 -0.038 HA LEU 43 609 2 -0.075 HN ASN 76 609 3 -3.334 N ASN 76 634 1 0.362 HN ASN 15 634 2 0.362 HN ASN 15 636 1 0.526 HB3 ASN 15 636 2 0.362 HN ASN 15 665 1 -0.033 HA ILE 68 694 1 0.532 HB3 ASN 15 727 1 -0.665 HB3 GLU- 50 791 1 -0.031 QG2 VAL 65 800 1 -0.032 HB THR 24 870 1 0.055 HA PRO 86 884 1 -0.032 HN ASP- 82 952 1 0.032 QG2 ILE 48 979 1 0.502 HB3 ASN 15 982 1 0.543 HB3 ASN 15 1000 1 0.058 HB3 SER 77 1017 1 -0.166 HA ALA 91 1021 1 -0.066 QB ALA 91 1044 1 -0.044 QD1 ILE 48 1054 1 -0.036 HG2 LYS+ 78 1078 1 -0.084 HA SER 69 1116 1 0.484 HB3 PRO 59 1117 1 0.134 HB2 PRO 59 1150 1 -0.034 HA GLU- 45 1154 1 -0.044 HA LYS+ 63 1157 1 -0.040 HA ILE 68 1163 1 -0.030 HA LYS+ 20 1171 1 -0.038 HA LEU 43 1218 1 -0.031 HG3 GLN 16 1220 1 -0.031 HG3 GLN 16 1222 1 -0.032 QB ALA 33 1251 1 -0.040 HA ILE 68 1272 1 -0.038 HA SER 49 1280 1 -0.051 HG3 LYS+ 81 1296 1 -0.146 HA ALA 91 1307 1 -0.035 HB3 ASN 89 1316 1 -0.188 HB3 LYS+ 55 1319 1 -0.667 HB3 GLU- 50 1325 1 -0.043 HB2 PHE 21 1348 2 0.362 HN ASN 15 1365 1 -0.114 HB VAL 105 1377 1 -0.034 HN VAL 40 1383 1 -0.032 HB3 LEU 23 63 deviations larger than tolerance. ------------------------------------------------------------ Peak list : c13no_ar_42 Proton list: at3g01050_final - peakcheck: read prot at3g01050_final unknown=warn Chemical shift list "at3g01050_final.prot" read, 1034 chemical shifts. - peakcheck: read peaks c13no_ar_42 Peak list "c13no_ar_42.peaks" read, 226 peaks, 105 assignments. - peakcheck: atom shift check Atom Residue Shift Median Deviation Peaks HB3 PHE 21 2.724 2.755 0.031 1 HB3 LYS+ 78 2.147 2.178 0.031 1 2 shifts with spread larger than tolerance. - peakcheck: peak deviations Peak Dim Deviation Atom Residue 300 1 0.031 HB3 PHE 21 474 1 0.031 HB3 LYS+ 78 2 deviations larger than tolerance. - at3g01050: read prot ./at3g01050_final.prot Chemical shift list "./at3g01050_final.prot" read, 1034 chemical shifts. - at3g01050: read peaks ./c13no_43.peaks assigned integrated *** WARNING: Assignment of peak 95 not found in chemical shift list. *** WARNING: Assignment of peak 109 not found in chemical shift list. *** WARNING: Assignment of peak 390 not found in chemical shift list. *** WARNING: Assignment of peak 396 not found in chemical shift list. *** WARNING: Assignment of peak 442 not found in chemical shift list. *** WARNING: Assignment of peak 984 not found in chemical shift list. *** WARNING: Assignment of peak 1007 not found in chemical shift list. *** WARNING: Assignment of peak 1283 not found in chemical shift list. *** WARNING: Assignment of peak 1285 not found in chemical shift list. *** WARNING: Assignment of peak 1286 not found in chemical shift list. *** WARNING: Assignment of peak 1287 not found in chemical shift list. *** WARNING: Assignment of peak 1296 not found in chemical shift list. *** WARNING: Assignment of peak 1297 not found in chemical shift list. *** WARNING: Assignment of peak 1300 not found in chemical shift list. *** WARNING: Assignment of peak 1301 not found in chemical shift list. *** WARNING: Assignment of peak 1310 not found in chemical shift list. *** WARNING: Assignment of peak 1311 not found in chemical shift list. *** WARNING: Assignment of peak 1312 not found in chemical shift list. *** WARNING: Assignment of peak 1313 not found in chemical shift list. *** WARNING: Assignment of peak 1473 not found in chemical shift list. *** WARNING: Assignment of peak 1486 not found in chemical shift list. *** WARNING: Assignment of peak 1682 not found in chemical shift list. *** WARNING: Assignment of peak 1683 not found in chemical shift list. *** WARNING: Assignment of peak 1684 not found in chemical shift list. *** WARNING: Assignment of peak 1688 not found in chemical shift list. *** WARNING: Assignment of peak 1717 not found in chemical shift list. *** WARNING: Assignment of peak 1767 not found in chemical shift list. *** WARNING: Assignment of peak 1768 not found in chemical shift list. *** WARNING: Assignment of peak 1770 not found in chemical shift list. *** WARNING: Assignment of peak 1779 not found in chemical shift list. *** WARNING: Assignment of peak 1781 not found in chemical shift list. *** WARNING: Assignment of peak 1946 not found in chemical shift list. *** WARNING: Assignment of peak 1965 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 1965. *** WARNING: Assignment of peak 1972 not found in chemical shift list. *** WARNING: Assignment of peak 1974 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 1974. *** WARNING: Assignment of peak 1992 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 1992. *** WARNING: Assignment of peak 1997 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 1997. *** WARNING: Assignment of peak 2019 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 2019. *** WARNING: Assignment of peak 2033 not found in chemical shift list. *** WARNING: Assignment of peak 2041 not found in chemical shift list. *** WARNING: Assignment of peak 2048 not found in chemical shift list. *** WARNING: Assignment of peak 2069 not found in chemical shift list. *** WARNING: Assignment of peak 2080 not found in chemical shift list. *** WARNING: Assignment of peak 2084 not found in chemical shift list. *** WARNING: Assignment of peak 2089 not found in chemical shift list. *** WARNING: Assignment of peak 2097 not found in chemical shift list. *** WARNING: Assignment of peak 2104 not found in chemical shift list. *** WARNING: Assignment of peak 2356 not found in chemical shift list. *** WARNING: Assignment of peak 2491 not found in chemical shift list. *** WARNING: Assignment of peak 2537 not found in chemical shift list. *** WARNING: Assignment of peak 2538 not found in chemical shift list. *** WARNING: Assignment of peak 2539 not found in chemical shift list. *** WARNING: Assignment of peak 2547 not found in chemical shift list. *** WARNING: Assignment of peak 2551 not found in chemical shift list. *** WARNING: Assignment of peak 2568 not found in chemical shift list. *** WARNING: Assignment of peak 2763 not found in chemical shift list. *** WARNING: Assignment of peak 3607 not found in chemical shift list. *** WARNING: Assignment of peak 3667 not found in chemical shift list. *** WARNING: Assignment of peak 3705 not found in chemical shift list. *** WARNING: Assignment of peak 3706 not found in chemical shift list. *** WARNING: Assignment of peak 3707 not found in chemical shift list. *** WARNING: Assignment of peak 3708 not found in chemical shift list. *** WARNING: Assignment of peak 3765 not found in chemical shift list. *** WARNING: Assignment of peak 3767 not found in chemical shift list. *** WARNING: Assignment of peak 4036 not found in chemical shift list. *** WARNING: Assignment of peak 4037 not found in chemical shift list. *** WARNING: Assignment of peak 4038 not found in chemical shift list. *** WARNING: Assignment of peak 4040 not found in chemical shift list. *** WARNING: Assignment of peak 4042 not found in chemical shift list. *** WARNING: Assignment of peak 4044 not found in chemical shift list. *** WARNING: Assignment of peak 4069 not found in chemical shift list. *** WARNING: Assignment of peak 4209 not found in chemical shift list. *** WARNING: Assignment of peak 4210 not found in chemical shift list. *** WARNING: Assignment of peak 4211 not found in chemical shift list. *** WARNING: Assignment of peak 4212 not found in chemical shift list. *** WARNING: Assignment of peak 4213 not found in chemical shift list. *** WARNING: Assignment of peak 4214 not found in chemical shift list. *** WARNING: Assignment of peak 4257 not found in chemical shift list. *** WARNING: Assignment of peak 4339 not found in chemical shift list. *** WARNING: Assignment of peak 4340 not found in chemical shift list. *** WARNING: Assignment of peak 4341 not found in chemical shift list. Peak list "./c13no_43.peaks" read, 1635 peaks, 1635 assignments. - at3g01050: peaks set volume=abs(volume) Volume of 1635 peaks set. - at3g01050: atom shift check Atom Residue Shift Median Deviation Peaks HN HIS+ 14 8.223 8.448 0.228 2 HB3 HIS+ 14 3.025 3.060 0.035 1 HN GLN 16 8.173 8.194 0.051 5 HN LEU 17 8.955 8.986 0.031 5 HN GLU- 18 8.482 8.509 0.042 8 HG13 ILE 19 1.685 1.673 0.039 4 HA LYS+ 20 4.722 4.757 0.035 3 HN PHE 21 8.939 8.963 0.042 5 HB3 PHE 21 2.724 2.737 0.038 11 HN LEU 23 9.288 9.311 0.034 9 QD1 LEU 23 0.586 0.586 0.032 32 CG2 THR 24 23.087 23.106 0.650 9 HN ASP- 25 7.608 7.633 0.031 2 HG13 ILE 29 1.552 0.993 0.588 8 HA PRO 31 4.995 4.986 0.033 4 HN ALA 33 8.193 8.209 0.034 4 HA THR 39 4.712 4.789 0.080 2 HB THR 39 4.815 4.759 0.056 2 HN LYS+ 44 7.887 7.916 0.046 6 HA LYS+ 44 3.529 3.523 0.045 18 HB3 GLU- 45 2.237 2.239 0.200 10 QG2 ILE 48 0.683 0.716 0.043 16 HG13 ILE 48 1.459 1.465 0.030 8 CB SER 49 63.546 63.538 0.996 4 CG GLU- 50 37.014 36.708 0.411 3 HN LYS+ 55 7.811 7.837 0.038 5 HB3 LYS+ 55 1.946 1.776 0.170 6 CG LYS+ 55 25.848 25.250 0.598 3 HG3 LYS+ 55 1.430 1.398 0.032 5 HN GLU- 56 8.735 8.776 0.045 4 HA1 GLY 58 2.215 2.225 0.575 13 HA PRO 59 4.245 4.261 0.031 7 HB3 GLU- 64 2.023 2.025 0.337 6 HG3 GLU- 64 2.027 2.055 0.251 7 HA VAL 65 4.181 4.203 0.030 4 HB VAL 65 2.098 2.012 0.088 6 HB3 LYS+ 66 1.662 1.657 0.030 8 HN SER 69 8.785 8.814 0.036 5 HA GLU- 75 4.262 4.222 0.048 4 HB3 ASN 76 2.841 2.872 0.031 2 CG LYS+ 78 27.188 26.764 0.458 14 HG3 LYS+ 78 1.376 1.372 0.263 12 HG3 LYS+ 81 1.357 1.342 0.041 5 CB ARG+ 84 31.938 31.565 0.490 7 HA PRO 86 4.409 4.475 0.066 3 HD3 PRO 86 3.819 3.828 0.043 7 CG2 VAL 87 21.162 20.497 0.665 7 HG LEU 90 1.438 1.627 0.189 4 QD2 LEU 90 0.815 0.836 0.032 5 HA ALA 91 4.383 4.238 0.145 1 QB ALA 91 1.424 1.366 0.058 5 HN ALA 93 7.802 7.826 0.035 3 HG3 MET 97 2.215 2.198 0.036 8 QG2 VAL 99 0.958 0.951 0.032 17 HB ILE 101 2.070 2.064 0.031 12 QG2 ILE 101 0.701 0.717 0.037 15 HA ALA 103 4.535 4.545 0.033 3 HB VAL 105 2.122 2.026 0.096 1 HB2 LYS+ 110 2.087 2.122 0.035 1 59 shifts with spread larger than tolerance. - at3g01050: caliba bb=2.0E+06 dmax=5.5 Calibration class: backbone 415 of 1635 peaks, 415 of 1635 assignments selected. Calibration function: 2.00E+06 * 1/d**6 365 upper limits added, 4 at lower, 0 at upper limit, average 3.25 A. Calibration class: side-chain 582 of 1635 peaks, 582 of 1635 assignments selected. 582 of 1635 peaks, 582 of 1635 assignments selected. Calibration function: 3.47E+05 * 1/d**4 406 upper limits added, 34 at lower, 15 at upper limit, average 3.88 A. Calibration class: methyl 638 of 1635 peaks, 638 of 1635 assignments selected. Calibration function: 1.16E+05 * 1/d**4 578 upper limits added, 29 at lower, 5 at upper limit, average 4.74 A. - at3g01050: write upl c13no_cal.upl Distance constraint file "c13no_cal.upl" written, 1349 upper limits, 1349 assignments. - at3g01050: distance delete 1349 distance constraints deleted. - at3g01050: read peaks ./n15no_43.peaks assigned integrated *** WARNING: Assignment of peak 78 not found in chemical shift list. *** WARNING: Assignment of peak 112 not found in chemical shift list. *** WARNING: Assignment of peak 266 not found in chemical shift list. *** WARNING: Assignment of peak 269 not found in chemical shift list. *** WARNING: Assignment of peak 343 not found in chemical shift list. *** WARNING: Assignment of peak 345 not found in chemical shift list. *** WARNING: Assignment of peak 347 not found in chemical shift list. *** WARNING: Assignment of peak 349 not found in chemical shift list. *** WARNING: Assignment of peak 400 not found in chemical shift list. *** WARNING: Assignment of peak 401 not found in chemical shift list. *** WARNING: Assignment of peak 402 not found in chemical shift list. *** WARNING: Assignment of peak 439 not found in chemical shift list. *** WARNING: Assignment of peak 463 not found in chemical shift list. *** WARNING: Assignment of peak 464 not found in chemical shift list. *** WARNING: Assignment of peak 466 not found in chemical shift list. *** WARNING: Assignment of peak 491 not found in chemical shift list. *** WARNING: Assignment of peak 639 not found in chemical shift list. *** WARNING: Assignment of peak 644 not found in chemical shift list. *** WARNING: Assignment of peak 649 not found in chemical shift list. *** WARNING: Assignment of peak 783 not found in chemical shift list. *** WARNING: Assignment of peak 992 not found in chemical shift list. *** WARNING: Assignment of peak 993 not found in chemical shift list. *** WARNING: Assignment of peak 994 not found in chemical shift list. *** WARNING: Assignment of peak 995 not found in chemical shift list. *** WARNING: Assignment of peak 1009 not found in chemical shift list. *** WARNING: Assignment of peak 1101 not found in chemical shift list. *** WARNING: Assignment of peak 1110 not found in chemical shift list. *** WARNING: Assignment of peak 1140 not found in chemical shift list. *** WARNING: Assignment of peak 1197 not found in chemical shift list. *** WARNING: Assignment of peak 1199 not found in chemical shift list. *** WARNING: Assignment of peak 1200 not found in chemical shift list. *** WARNING: Assignment of peak 1201 not found in chemical shift list. *** WARNING: Assignment of peak 1202 not found in chemical shift list. *** WARNING: Assignment of peak 1238 not found in chemical shift list. *** WARNING: Assignment of peak 1295 not found in chemical shift list. *** WARNING: Assignment of peak 1302 not found in chemical shift list. *** WARNING: Assignment of peak 1351 not found in chemical shift list. *** WARNING: Assignment of peak 1352 not found in chemical shift list. *** WARNING: Assignment of peak 1353 not found in chemical shift list. Peak list "./n15no_43.peaks" read, 784 peaks, 784 assignments. - at3g01050: peaks set volume=abs(volume) Volume of 784 peaks set. - at3g01050: atom shift check Atom Residue Shift Median Deviation Peaks QB ALA 11 1.366 1.338 0.030 3 HB VAL 13 1.964 1.934 0.030 1 HN ASN 15 8.057 8.419 0.362 4 HB3 ASN 15 2.244 2.773 0.543 4 HG3 GLN 16 2.239 2.208 0.031 3 QD1 LEU 17 0.934 0.905 0.036 2 HB2 GLU- 18 2.009 1.986 0.031 3 HB3 GLU- 18 1.773 1.745 0.033 2 HA LYS+ 20 4.722 4.703 0.030 3 HB2 PHE 21 2.958 2.931 0.043 3 HB THR 24 4.433 4.413 0.032 2 HA PRO 31 4.995 4.956 0.039 1 QB ALA 33 1.146 1.125 0.032 5 HB2 PRO 35 1.953 1.949 0.031 3 HN VAL 40 8.727 8.710 0.034 12 HA LEU 43 3.738 3.700 0.038 2 HA GLU- 45 3.869 3.844 0.034 3 HA ILE 48 3.432 3.406 0.034 2 QG2 ILE 48 0.683 0.712 0.032 2 QD1 ILE 48 0.397 0.368 0.044 3 HA SER 49 4.231 4.206 0.038 2 HB3 GLU- 50 2.375 1.709 0.667 2 HB3 TRP 51 3.055 3.023 0.032 1 HB2 PRO 52 2.226 2.219 0.037 3 HB3 LYS+ 55 1.946 1.758 0.189 2 HB2 PRO 59 1.619 1.753 0.134 1 HB3 PRO 59 1.430 1.914 0.484 1 HA LYS+ 63 4.101 4.066 0.044 2 QG2 VAL 65 0.732 0.702 0.031 2 HA ILE 68 4.997 4.957 0.041 4 HA SER 69 4.984 4.957 0.084 3 QG2 VAL 73 0.947 0.920 0.036 2 HB3 SER 77 3.862 3.920 0.058 1 HG2 LYS+ 78 1.651 1.617 0.036 2 HG3 LYS+ 81 1.357 1.329 0.051 2 HN ASP- 82 7.527 7.531 0.032 15 HA PRO 86 4.409 4.464 0.055 1 HB3 ASN 89 2.812 2.788 0.035 4 HA ALA 91 4.383 4.227 0.166 2 QB ALA 91 1.424 1.352 0.078 2 QB ALA 93 1.404 1.373 0.032 2 HA MET 97 4.970 4.953 0.032 2 HB VAL 105 2.122 2.008 0.114 1 QG2 VAL 105 0.933 0.915 0.039 2 44 shifts with spread larger than tolerance. - at3g01050: caliba bb=5.0E+06 dmax=5.5 Calibration class: backbone 557 of 784 peaks, 557 of 784 assignments selected. Calibration function: 5.00E+06 * 1/d**6 463 upper limits added, 0 at lower, 0 at upper limit, average 3.53 A. Calibration class: side-chain 116 of 784 peaks, 116 of 784 assignments selected. 116 of 784 peaks, 116 of 784 assignments selected. Calibration function: 8.68E+05 * 1/d**4 105 upper limits added, 7 at lower, 12 at upper limit, average 4.65 A. Calibration class: methyl 111 of 784 peaks, 111 of 784 assignments selected. Calibration function: 2.89E+05 * 1/d**4 111 upper limits added, 0 at lower, 12 at upper limit, average 5.45 A. - at3g01050: write upl n15no_cal.upl Distance constraint file "n15no_cal.upl" written, 679 upper limits, 679 assignments. - at3g01050: distance delete 679 distance constraints deleted. - at3g01050: atom shift check Atom Residue Shift Median Deviation Peaks QB ALA 11 1.366 1.338 0.030 3 HB VAL 13 1.964 1.934 0.030 1 HN ASN 15 8.057 8.419 0.362 4 HB3 ASN 15 2.244 2.773 0.543 4 HG3 GLN 16 2.239 2.208 0.031 3 QD1 LEU 17 0.934 0.905 0.036 2 HB2 GLU- 18 2.009 1.986 0.031 3 HB3 GLU- 18 1.773 1.745 0.033 2 HA LYS+ 20 4.722 4.703 0.030 3 HB2 PHE 21 2.958 2.931 0.043 3 HB THR 24 4.433 4.413 0.032 2 HA PRO 31 4.995 4.956 0.039 1 QB ALA 33 1.146 1.125 0.032 5 HB2 PRO 35 1.953 1.949 0.031 3 HN VAL 40 8.727 8.710 0.034 12 HA LEU 43 3.738 3.700 0.038 2 HA GLU- 45 3.869 3.844 0.034 3 HA ILE 48 3.432 3.406 0.034 2 QG2 ILE 48 0.683 0.712 0.032 2 QD1 ILE 48 0.397 0.368 0.044 3 HA SER 49 4.231 4.206 0.038 2 HB3 GLU- 50 2.375 1.709 0.667 2 HB3 TRP 51 3.055 3.023 0.032 1 HB2 PRO 52 2.226 2.219 0.037 3 HB3 LYS+ 55 1.946 1.758 0.189 2 HB2 PRO 59 1.619 1.753 0.134 1 HB3 PRO 59 1.430 1.914 0.484 1 HA LYS+ 63 4.101 4.066 0.044 2 QG2 VAL 65 0.732 0.702 0.031 2 HA ILE 68 4.997 4.957 0.041 4 HA SER 69 4.984 4.957 0.084 3 QG2 VAL 73 0.947 0.920 0.036 2 HB3 SER 77 3.862 3.920 0.058 1 HG2 LYS+ 78 1.651 1.617 0.036 2 HG3 LYS+ 81 1.357 1.329 0.051 2 HN ASP- 82 7.527 7.531 0.032 15 HA PRO 86 4.409 4.464 0.055 1 HB3 ASN 89 2.812 2.788 0.035 4 HA ALA 91 4.383 4.227 0.166 2 QB ALA 91 1.424 1.352 0.078 2 QB ALA 93 1.404 1.373 0.032 2 HA MET 97 4.970 4.953 0.032 2 HB VAL 105 2.122 2.008 0.114 1 QG2 VAL 105 0.933 0.915 0.039 2 44 shifts with spread larger than tolerance. - at3g01050: read peaks ./c13no_ar_42.peaks assigned integrated Peak list "./c13no_ar_42.peaks" read, 105 peaks, 105 assignments. - at3g01050: peaks set volume=abs(volume) Volume of 105 peaks set. - at3g01050: caliba bb=8.0E+06 dmax=6.0 Calibration class: backbone 1 of 105 peaks, 1 of 105 assignments selected. Calibration function: 8.00E+06 * 1/d**6 0 upper limits added. Calibration class: side-chain 67 of 105 peaks, 67 of 105 assignments selected. 67 of 105 peaks, 67 of 105 assignments selected. Calibration function: 1.39E+06 * 1/d**4 54 upper limits added, 0 at lower, 29 at upper limit, average 7.20 A. Calibration class: methyl 37 of 105 peaks, 37 of 105 assignments selected. Calibration function: 4.63E+05 * 1/d**4 37 upper limits added, 0 at lower, 24 at upper limit, average 8.23 A. - at3g01050: write upl c13no_ar_cal.upl Distance constraint file "c13no_ar_cal.upl" written, 91 upper limits, 91 assignments. - at3g01050: distance delete 91 distance constraints deleted. - at3g01050: read upl c13no_cal.upl Distance constraint file "c13no_cal.upl" read, 1349 upper limits, 1349 assignments. - at3g01050: read upl n15no_cal.upl append Distance constraint file "n15no_cal.upl" read, 679 upper limits, 679 assignments. - at3g01050: read upl c13no_ar_cal.upl append Distance constraint file "c13no_ar_cal.upl" read, 91 upper limits, 91 assignments. - at3g01050: distance modify Number of modified constraints: 1092 - at3g01050: distance check Distance constraint Score Upper HA ILE 68 - HA VAL 73 10.25 Upper HA ARG+ 22 - HA ASP- 28 3.50 Upper HA VAL 40 - HN LYS+ 44 7.00 Upper HB ILE 19 - QE PHE 34 15.25 Upper HB2 PHE 21 - HB ILE 29 10.75 Upper HA LEU 23 - HB VAL 99 9.50 Upper HD3 LYS+ 20 - HB2 ASP- 28 11.25 Upper HG3 LYS+ 20 - HB2 ASP- 28 11.25 Upper HD3 LYS+ 20 - HB3 ASP- 28 11.25 Upper HG3 LYS+ 20 - HB3 ASP- 28 11.25 Upper QD PHE 21 - HB ILE 29 10.75 Upper HZ PHE 21 - HA VAL 47 3.00 Upper HB ILE 68 - HB2 HIS+ 98 14.25 Upper HG13 ILE 68 - HB2 HIS+ 98 14.25 Upper HB ILE 68 - HB3 HIS+ 98 14.25 Upper HG13 ILE 68 - HB3 HIS+ 98 14.25 Upper HB2 LYS+ 78 - QE TYR 83 6.00 Upper HN PHE 21 - HB ILE 29 10.75 Upper HZ PHE 21 - HB2 LEU 43 10.00 Upper HZ PHE 21 - HB3 LEU 43 10.00 Upper HB ILE 68 - HN HIS+ 98 14.25 Upper HG3 LYS+ 78 - HB3 ASP- 82 9.00 Upper HG3 LYS+ 78 - HB2 ASP- 82 9.00 Upper HB3 LYS+ 20 - HD3 PRO 31 8.25 Upper HB3 LYS+ 20 - HD2 PRO 31 8.25 Upper HB3 PHE 21 - HB ILE 29 10.75 Upper QD PHE 34 - HA LEU 43 9.00 Upper HE1 TRP 51 - HA1 GLY 58 5.00 Upper HB2 ARG+ 22 - HA HIS+ 98 8.50 Upper HB3 ARG+ 22 - HA HIS+ 98 8.50 Upper HB3 GLU- 18 - HN LYS+ 32 5.25 Upper HB2 GLU- 18 - HN LYS+ 32 5.25 Upper HE1 TRP 51 - HB3 LYS+ 55 4.75 Upper HB2 LYS+ 66 - HB ILE 100 5.00 Upper HB3 LYS+ 66 - HB ILE 100 5.00 Upper HG12 ILE 19 - QD PHE 34 15.25 Upper HA LYS+ 20 - HG3 LYS+ 32 7.25 Upper HA LYS+ 20 - HG2 LYS+ 32 7.25 Upper HE1 TRP 51 - HB2 LYS+ 55 4.75 Upper HN SER 69 - QD1 LEU 74 9.25 Upper QD1 LEU 74 - QD TYR 83 6.50 Upper QG2 THR 39 - HB THR 79 6.25 Upper HB2 SER 69 - QD1 LEU 74 9.25 Upper QG2 THR 39 - QG2 THR 79 6.25 Upper HG3 GLU- 45 - QG2 VAL 62 6.50 Upper QD1 LEU 67 - QD1 LEU 74 14.75 Upper QE PHE 34 - QD1 LEU 43 9.00 Upper QE PHE 21 - QG2 THR 46 2.50 Upper QE PHE 21 - QD1 LEU 43 10.00 Upper HZ PHE 21 - QD1 LEU 43 10.00 Upper QD PHE 34 - QG2 THR 38 6.25 Upper QD1 ILE 68 - HA VAL 73 10.25 Upper HN ILE 19 - QB ALA 33 11.50 Upper QG2 ILE 48 - HB THR 61 5.00 Upper QD1 ILE 29 - HE3 TRP 51 4.50 Upper QD1 ILE 29 - HA TRP 51 4.50 Upper QD1 ILE 29 - HA VAL 47 0.00 Upper QD1 ILE 19 - QD PHE 34 15.25 Upper QD1 ILE 48 - HN THR 61 5.00 Upper QD1 ILE 48 - HA THR 61 5.00 Upper QD1 ILE 48 - QG2 THR 61 5.00 Upper HA VAL 65 - QD1 ILE 101 2.00 Upper QD1 LEU 17 - HD3 ARG+ 84 5.00 Upper HB3 PHE 21 - QG2 VAL 99 8.50 Upper HG2 GLU- 45 - QG2 VAL 62 6.50 Upper HB3 GLU- 18 - QG1 VAL 94 12.50 Upper QD2 LEU 67 - QD2 LEU 74 14.75 Upper QD2 LEU 67 - QD1 LEU 74 14.75 Upper QD PHE 21 - QD1 LEU 67 5.00 Upper HN SER 69 - QD2 LEU 74 9.25 Upper HB3 SER 69 - QD2 LEU 74 9.25 Upper QD1 LEU 67 - QD2 LEU 74 14.75 Upper QD1 ILE 48 - HA VAL 62 5.00 Upper HB2 PHE 21 - QG2 VAL 99 8.50 Upper QD1 LEU 23 - QG1 VAL 99 9.50 Upper QD1 ILE 19 - HB THR 95 9.75 Upper HB3 LEU 67 - QD2 LEU 74 14.75 Upper HB2 LEU 67 - QD2 LEU 74 14.75 Upper QG2 VAL 47 - HE3 TRP 51 5.50 Upper QD1 LEU 23 - QG2 VAL 99 9.50 Upper QD1 LEU 23 - HZ2 TRP 51 15.00 Upper QD2 LEU 23 - HD2 PRO 52 11.50 Upper QD2 LEU 23 - HZ2 TRP 51 15.00 Upper QD2 LEU 23 - HZ3 TRP 51 15.00 Upper HB3 SER 69 - QD1 LEU 74 9.25 Upper QD1 ILE 68 - HB2 HIS+ 98 14.25 Upper QD1 ILE 68 - HB3 HIS+ 98 14.25 Upper HB2 PRO 59 - QD1 ILE 101 10.00 Upper HB3 PRO 59 - QD1 ILE 101 10.00 Upper HG2 GLU- 18 - QB ALA 33 8.50 Upper HG2 GLU- 18 - QG1 VAL 94 12.50 Upper HG2 GLU- 18 - QG2 VAL 94 12.50 Upper HH2 TRP 51 - QD1 ILE 101 3.00 Upper QD1 ILE 19 - HB3 PHE 34 15.25 Upper QD1 ILE 19 - HB2 PHE 34 15.25 Upper QD1 ILE 29 - HH2 TRP 51 4.50 Upper QD PHE 21 - QD1 ILE 29 10.75 Upper QD1 ILE 29 - HZ3 TRP 51 4.50 Upper QG2 ILE 19 - HB THR 95 9.75 Upper HE22 GLN 16 - QB ALA 33 3.00 Upper HA ILE 19 - QG2 THR 95 9.75 Upper HB2 PHE 34 - QD1 LEU 43 9.00 Upper QG2 THR 38 - HN ALA 42 3.75 Upper QG2 THR 46 - HN GLU- 50 4.25 Upper HB2 GLU- 18 - QG1 VAL 94 12.50 Upper HB2 GLU- 18 - QG2 VAL 94 12.50 Upper QD PHE 21 - QG2 THR 46 2.50 Upper HB3 PHE 34 - QG2 THR 38 6.25 Upper QE PHE 34 - QD2 LEU 43 9.00 Upper QE PHE 21 - QD2 LEU 43 10.00 Upper HZ PHE 21 - QD2 LEU 43 10.00 Upper QD PHE 21 - QD2 LEU 67 5.00 Upper QG2 ILE 19 - QG2 THR 95 9.75 Upper QG2 VAL 40 - QD1 LEU 74 4.00 Upper HB2 SER 69 - QD2 LEU 74 9.25 Upper HG3 GLU- 18 - QB ALA 33 8.50 Upper HB3 PHE 34 - QD1 LEU 43 9.00 Upper QG2 THR 38 - QB ALA 42 3.75 Upper QD2 LEU 23 - HD3 PRO 52 11.50 Upper QD1 ILE 29 - HD3 PRO 52 4.00 Upper QD1 ILE 29 - HD2 PRO 52 4.00 Upper HN GLN 16 - QB ALA 33 3.00 Upper QD2 LEU 17 - HD3 ARG+ 84 5.00 Upper QD1 ILE 19 - HN PHE 34 15.25 Upper QG2 ILE 19 - HN PHE 34 15.25 Upper HD3 PRO 59 - QG2 ILE 101 10.00 Upper HD3 PRO 59 - QD1 ILE 101 10.00 Upper HD2 PRO 59 - QG2 ILE 101 10.00 Upper HD2 PRO 59 - QD1 ILE 101 10.00 Upper HB2 PRO 59 - QG2 ILE 101 10.00 Upper HB3 PRO 59 - QG2 ILE 101 10.00 Upper QG2 THR 39 - HA THR 79 6.25 Upper HB THR 39 - QG2 THR 79 6.25 Upper QD1 ILE 48 - HB VAL 62 5.00 Upper QG1 VAL 40 - QD1 LEU 74 4.00 Upper HB2 PHE 34 - QG2 THR 38 6.25 Upper HN LYS+ 66 - HN ILE 100 5.00 Upper HA ILE 68 - HN LEU 74 13.75 Upper HA VAL 65 - HN GLN 102 0.75 Upper HA ILE 19 - HN THR 95 9.75 Upper HN LYS+ 20 - HA THR 96 6.25 Upper HN ARG+ 22 - HN VAL 99 11.50 Upper HN PHE 21 - HN ILE 29 10.75 Upper HN ILE 68 - HN HIS+ 98 14.25 Upper HA LYS+ 20 - HN LYS+ 32 7.25 Upper HN ILE 19 - HN LYS+ 32 7.00 Upper HN ILE 19 - HN PHE 34 15.25 Upper HN VAL 40 - HA THR 79 5.25 Upper HA LEU 67 - HN ILE 100 3.75 Upper HN LYS+ 20 - HN MET 97 3.50 Upper HN LEU 23 - HN SER 27 1.00 Upper HN LEU 23 - HA ASP- 28 2.00 Upper HN LEU 67 - HN LEU 74 14.75 Upper HN SER 69 - HA VAL 73 7.25 Upper HN LYS+ 66 - HA ILE 101 3.25 Upper HA ILE 68 - HN LYS+ 72 5.50 Upper HN LYS+ 20 - HN THR 95 5.50 Upper HN ARG+ 22 - HA HIS+ 98 8.50 Upper HN LYS+ 78 - QE TYR 83 6.00 Upper HN THR 38 - HB VAL 80 3.50 Upper HE1 TRP 51 - HN GLY 58 5.00 Upper HE1 TRP 51 - HA2 GLY 58 5.00 Upper HE1 TRP 51 - HB3 PRO 59 5.00 Upper HE1 TRP 51 - HB2 PRO 59 5.00 Upper HN ILE 19 - QD PHE 34 15.25 Upper HN ARG+ 22 - HB VAL 99 11.50 Upper HN ARG+ 22 - QG2 THR 96 0.25 Upper QG2 ILE 68 - HN HIS+ 98 14.25 Upper QG2 ILE 68 - HN LYS+ 72 5.50 Upper QG2 THR 38 - HN LEU 43 2.75 Upper HE21 GLN 16 - QB ALA 33 3.00 Upper HN VAL 40 - QG2 THR 79 5.25 Upper QD1 ILE 48 - HN VAL 62 5.00 Upper HB ILE 19 - QD PHE 34 15.25 Upper HB3 LYS+ 78 - QE TYR 83 6.00 Upper HN GLU- 75 - QE TYR 83 3.50 Upper HA LEU 74 - QE TYR 83 6.50 Upper HG LEU 23 - HH2 TRP 51 15.00 Upper QE PHE 21 - HG LEU 43 10.00 Upper QE PHE 21 - QE PHE 34 0.00 Upper HG13 ILE 19 - QD PHE 34 15.25 Upper QD PHE 21 - QG2 ILE 29 10.75 Upper QE PHE 34 - QG2 THR 38 6.25 Upper QD1 ILE 19 - QE PHE 34 15.25 Upper QE PHE 21 - QD1 LEU 67 5.00 Upper QD1 LEU 23 - HH2 TRP 51 15.00 Upper QG1 VAL 47 - HE3 TRP 51 5.50 Upper HZ2 TRP 51 - QD1 ILE 101 3.00 Upper QD2 LEU 74 - QE TYR 83 6.50 Upper QD1 LEU 74 - QE TYR 83 6.50 Upper QD2 LEU 74 - QD TYR 83 6.50 Upper QG2 ILE 19 - QE PHE 34 15.25 Upper QG2 ILE 19 - QD PHE 34 15.25 Upper QE PHE 21 - QD2 LEU 67 5.00 Upper QD1 LEU 23 - HZ3 TRP 51 15.00 Upper QD2 LEU 23 - HH2 TRP 51 15.00 Upper HZ3 TRP 51 - QD1 ILE 101 3.00 Upper HZ PHE 34 - QG2 THR 46 1.00 Upper QE PHE 34 - QG2 THR 46 1.00 Upper QE2 GLN 16 - QB ALA 33 3.00 Upper QB LEU 17 - QD ARG+ 84 5.00 Upper QQD LEU 17 - QD ARG+ 84 5.00 Upper QD1 LEU 17 - HD2 ARG+ 84 5.00 Upper QD2 LEU 17 - HD2 ARG+ 84 5.00 Upper HA GLU- 18 - QQG VAL 94 12.50 Upper QB GLU- 18 - HN LYS+ 32 5.25 Upper QB GLU- 18 - HA VAL 94 12.50 Upper QB GLU- 18 - QQG VAL 94 12.50 Upper HB3 GLU- 18 - QG2 VAL 94 12.50 Upper QG GLU- 18 - HA LYS+ 32 5.25 Upper QG GLU- 18 - QB ALA 33 8.50 Upper QG GLU- 18 - QQG VAL 94 12.50 Upper HG3 GLU- 18 - QG1 VAL 94 12.50 Upper HG3 GLU- 18 - QG2 VAL 94 12.50 Upper QG2 ILE 19 - QB MET 97 2.50 Upper QG2 ILE 19 - QG MET 97 2.50 Upper QG1 ILE 19 - QD PHE 34 15.25 Upper QG1 ILE 19 - HB THR 95 9.75 Upper HN LYS+ 20 - QQG VAL 94 2.00 Upper HA LYS+ 20 - QG LYS+ 32 7.25 Upper QB LYS+ 20 - HA PRO 31 8.25 Upper QB LYS+ 20 - QG PRO 31 8.25 Upper QB LYS+ 20 - QD PRO 31 8.25 Upper HB2 LYS+ 20 - HD2 PRO 31 8.25 Upper HB2 LYS+ 20 - HD3 PRO 31 8.25 Upper QB LYS+ 20 - QG2 THR 96 6.25 Upper QG LYS+ 20 - QB ASP- 28 11.25 Upper HG2 LYS+ 20 - HB2 ASP- 28 11.25 Upper HG2 LYS+ 20 - HB3 ASP- 28 11.25 Upper QG LYS+ 20 - HA THR 96 6.25 Upper QD LYS+ 20 - QB ASP- 28 11.25 Upper HD2 LYS+ 20 - HB2 ASP- 28 11.25 Upper HD2 LYS+ 20 - HB3 ASP- 28 11.25 Upper QE LYS+ 20 - QG2 THR 96 6.25 Upper HA PHE 21 - QQG VAL 99 8.50 Upper QB PHE 21 - HN ILE 29 10.75 Upper QB PHE 21 - HB ILE 29 10.75 Upper QB PHE 21 - QQG VAL 99 8.50 Upper HB2 PHE 21 - QG1 VAL 99 8.50 Upper HB3 PHE 21 - QG1 VAL 99 8.50 Upper QD PHE 21 - QQG VAL 47 3.00 Upper QD PHE 21 - QQD LEU 67 5.00 Upper QD PHE 21 - QB MET 97 2.75 Upper QD PHE 21 - QQG VAL 99 8.50 Upper QE PHE 21 - QB LEU 43 10.00 Upper QE PHE 21 - QQD LEU 43 10.00 Upper QE PHE 21 - QQG VAL 47 3.00 Upper QE PHE 21 - QQD LEU 67 5.00 Upper HZ PHE 21 - QB LEU 43 10.00 Upper HZ PHE 21 - QQD LEU 43 10.00 Upper HN ARG+ 22 - QQG VAL 99 11.50 Upper QB ARG+ 22 - HA HIS+ 98 8.50 Upper QQD LEU 23 - HN ILE 29 1.75 Upper QQD LEU 23 - QD1 ILE 29 1.75 Upper QQD LEU 23 - HA TRP 51 15.00 Upper QQD LEU 23 - QB TRP 51 15.00 Upper QQD LEU 23 - HE3 TRP 51 15.00 Upper QQD LEU 23 - HZ3 TRP 51 15.00 Upper QQD LEU 23 - HZ2 TRP 51 15.00 Upper QQD LEU 23 - HH2 TRP 51 15.00 Upper QQD LEU 23 - QG PRO 52 11.50 Upper QQD LEU 23 - QD PRO 52 11.50 Upper QD1 LEU 23 - HD2 PRO 52 11.50 Upper QD1 LEU 23 - HD3 PRO 52 11.50 Upper QQD LEU 23 - HN VAL 99 9.50 Upper QQD LEU 23 - HB VAL 99 9.50 Upper QQD LEU 23 - QQG VAL 99 9.50 Upper QD2 LEU 23 - QG1 VAL 99 9.50 Upper QD2 LEU 23 - QG2 VAL 99 9.50 Upper QD1 ILE 29 - QD PRO 52 4.00 Upper HA PRO 31 - QQG VAL 94 1.00 Upper QG PRO 31 - QQG VAL 94 1.00 Upper QB PHE 34 - QG2 THR 38 6.25 Upper QB PHE 34 - QQD LEU 43 9.00 Upper HB2 PHE 34 - QD2 LEU 43 9.00 Upper HB3 PHE 34 - QD2 LEU 43 9.00 Upper QD PHE 34 - QQD LEU 43 9.00 Upper QE PHE 34 - QQD LEU 43 9.00 Upper HN THR 38 - QQG VAL 80 3.50 Upper HB THR 38 - QQG VAL 80 3.50 Upper QG2 THR 38 - QQD LEU 43 2.75 Upper HA THR 39 - QQG VAL 80 4.75 Upper QQG VAL 40 - QQD LEU 74 4.00 Upper QG1 VAL 40 - QD2 LEU 74 4.00 Upper QG2 VAL 40 - QD2 LEU 74 4.00 Upper QQG VAL 40 - HN LYS+ 78 2.50 Upper QQG VAL 40 - HA THR 79 5.25 Upper QQG VAL 40 - HA VAL 80 3.00 Upper QQG VAL 40 - QD TYR 83 1.00 Upper QQG VAL 40 - QE TYR 83 1.00 Upper HG LEU 43 - QQD LEU 67 0.00 Upper QG LYS+ 44 - HB VAL 62 3.50 Upper HN GLU- 45 - QQG VAL 62 6.50 Upper HA GLU- 45 - QQG VAL 62 6.50 Upper QG GLU- 45 - QQG VAL 62 6.50 Upper HG2 GLU- 45 - QG1 VAL 62 6.50 Upper HG3 GLU- 45 - QG1 VAL 62 6.50 Upper QG2 THR 46 - QB GLU- 50 4.25 Upper HA VAL 47 - QB TRP 51 5.50 Upper QQG VAL 47 - HE3 TRP 51 5.50 Upper QQG VAL 47 - HZ3 TRP 51 5.50 Upper QD1 ILE 48 - QQG VAL 62 5.00 Upper HE1 TRP 51 - QB LYS+ 55 4.75 Upper HE1 TRP 51 - QG LYS+ 55 4.75 Upper HE1 TRP 51 - QA GLY 58 5.00 Upper HE1 TRP 51 - QB PRO 59 5.00 Upper HE1 TRP 51 - QG PRO 59 5.00 Upper HZ3 TRP 51 - QQG VAL 99 1.00 Upper HH2 TRP 51 - QQG VAL 99 1.00 Upper HH2 TRP 51 - QG1 ILE 101 3.00 Upper QB PRO 59 - QG2 ILE 101 10.00 Upper QB PRO 59 - QD1 ILE 101 10.00 Upper QD PRO 59 - QD1 ILE 101 10.00 Upper HN LYS+ 60 - QQG VAL 65 1.25 Upper HN THR 61 - QQG VAL 65 3.00 Upper QB LYS+ 66 - HB ILE 100 5.00 Upper QB LEU 67 - QB LEU 74 14.75 Upper QB LEU 67 - QQD LEU 74 14.75 Upper HB2 LEU 67 - QD1 LEU 74 14.75 Upper HB3 LEU 67 - QD1 LEU 74 14.75 Upper QQD LEU 67 - HA LEU 74 14.75 Upper QQD LEU 67 - QB LEU 74 14.75 Upper QQD LEU 67 - QQD LEU 74 14.75 Upper QQD LEU 67 - HA VAL 99 5.75 Upper QQD LEU 67 - HN ILE 100 3.75 Upper HN ILE 68 - QB HIS+ 98 14.25 Upper HA ILE 68 - QQD LEU 74 13.75 Upper HB ILE 68 - QB HIS+ 98 14.25 Upper QG1 ILE 68 - HA VAL 73 10.25 Upper QG1 ILE 68 - QB HIS+ 98 14.25 Upper HG12 ILE 68 - HB2 HIS+ 98 14.25 Upper HG12 ILE 68 - HB3 HIS+ 98 14.25 Upper QD1 ILE 68 - QB HIS+ 98 14.25 Upper HA SER 69 - QQD LEU 74 9.25 Upper QB SER 69 - QQD LEU 74 9.25 Upper QQD LEU 74 - QD TYR 83 6.50 Upper QQD LEU 74 - QE TYR 83 6.50 Upper HA LYS+ 78 - QB ASP- 82 9.00 Upper QG LYS+ 78 - QB ASP- 82 9.00 Upper HG2 LYS+ 78 - HB2 ASP- 82 9.00 Upper HG2 LYS+ 78 - HB3 ASP- 82 9.00 - at3g01050: write upl at3g01050.upl Distance constraint file "at3g01050.upl" written, 1092 upper limits, 1092 assignments. - at3g01050: read aco at3g01050_final.aco Angle constraint file "at3g01050_final.aco" read, 112 constraints for 112 angles. - at3g01050: distance stat Residue intra short med long Total 343 298 158 293 - at3g01050: calc_all 100 command=anneal steps=10000 100 structures selected. 100 random structures created (seed 35621). Structure annealed in 37 s, f = 1.80955. Structure annealed in 37 s, f = 3.32503. Structure annealed in 38 s, f = 2.67211. Structure annealed in 37 s, f = 2.20050. Structure annealed in 36 s, f = 2.09856. Structure annealed in 37 s, f = 3.36030. Structure annealed in 37 s, f = 2.05366. Structure annealed in 37 s, f = 2.21664. Structure annealed in 37 s, f = 2.11828. Structure annealed in 38 s, f = 3.07917. Structure annealed in 37 s, f = 2.47908. Structure annealed in 37 s, f = 3.41825. Structure annealed in 36 s, f = 5.49956. Structure annealed in 37 s, f = 2.22263. Structure annealed in 38 s, f = 15.3949. Structure annealed in 37 s, f = 1.95528. Structure annealed in 37 s, f = 5.34098. Structure annealed in 37 s, f = 3.53530. Structure annealed in 37 s, f = 2.20344. Structure annealed in 38 s, f = 2.13831. Structure annealed in 37 s, f = 3.28608. Structure annealed in 37 s, f = 2.47848. Structure annealed in 37 s, f = 2.32356. Structure annealed in 37 s, f = 2.77441. Structure annealed in 36 s, f = 2.42361. Structure annealed in 37 s, f = 2.09224. Structure annealed in 36 s, f = 2.39718. Structure annealed in 37 s, f = 2.32043. Structure annealed in 37 s, f = 2.51594. Structure annealed in 37 s, f = 2.27606. Structure annealed in 38 s, f = 2.38175. Structure annealed in 37 s, f = 2.08936. Structure annealed in 38 s, f = 11.6925. Structure annealed in 37 s, f = 2.70457. Structure annealed in 38 s, f = 3.39974. Structure annealed in 36 s, f = 2.48551. Structure annealed in 37 s, f = 2.51418. Structure annealed in 37 s, f = 3.01393. Structure annealed in 37 s, f = 2.20529. Structure annealed in 37 s, f = 1.97970. Structure annealed in 37 s, f = 3.55083. Structure annealed in 37 s, f = 2.72977. Structure annealed in 37 s, f = 11.2873. Structure annealed in 38 s, f = 4.36817. Structure annealed in 37 s, f = 3.76437. Structure annealed in 37 s, f = 2.35903. Structure annealed in 37 s, f = 3.05852. Structure annealed in 37 s, f = 2.59336. Structure annealed in 37 s, f = 2.17157. Structure annealed in 37 s, f = 2.11041. Structure annealed in 38 s, f = 2.36416. Structure annealed in 37 s, f = 2.98614. Structure annealed in 37 s, f = 15.8134. Structure annealed in 37 s, f = 2.27966. Structure annealed in 37 s, f = 2.53683. Structure annealed in 37 s, f = 2.33282. Structure annealed in 37 s, f = 2.63676. Structure annealed in 37 s, f = 3.54189. Structure annealed in 37 s, f = 2.28317. Structure annealed in 39 s, f = 2.02350. Structure annealed in 37 s, f = 12.4105. Structure annealed in 37 s, f = 12.0265. Structure annealed in 37 s, f = 1.97539. Structure annealed in 37 s, f = 3.36626. Structure annealed in 37 s, f = 1.74199. Structure annealed in 37 s, f = 2.01678. Structure annealed in 37 s, f = 2.12821. Structure annealed in 37 s, f = 1.85407. Structure annealed in 37 s, f = 3.15654. Structure annealed in 37 s, f = 2.57848. Structure annealed in 37 s, f = 2.34043. Structure annealed in 37 s, f = 2.53061. Structure annealed in 37 s, f = 3.29119. Structure annealed in 38 s, f = 81.9338. Structure annealed in 37 s, f = 2.06000. Structure annealed in 37 s, f = 3.14363. Structure annealed in 36 s, f = 2.70158. Structure annealed in 37 s, f = 2.50613. Structure annealed in 37 s, f = 2.20580. Structure annealed in 37 s, f = 2.11363. Structure annealed in 37 s, f = 2.28116. Structure annealed in 38 s, f = 2.08852. Structure annealed in 37 s, f = 3.18144. Structure annealed in 37 s, f = 3.29935. Structure annealed in 37 s, f = 2.14340. Structure annealed in 37 s, f = 2.48565. Structure annealed in 37 s, f = 2.20705. Structure annealed in 36 s, f = 1.63979. Structure annealed in 38 s, f = 2.46498. Structure annealed in 37 s, f = 2.92383. Structure annealed in 36 s, f = 37.2351. Structure annealed in 37 s, f = 2.34044. Structure annealed in 37 s, f = 10.8179. Structure annealed in 37 s, f = 1.77566. Structure annealed in 37 s, f = 2.61454. Structure annealed in 38 s, f = 83.6391. Structure annealed in 38 s, f = 2.92652. Structure annealed in 37 s, f = 3.01678. Structure annealed in 37 s, f = 2.74278. Structure annealed in 37 s, f = 2.27984. 100 structures finished in 931 s (9 s/structure). - at3g01050: overview structures=20 range=16..108 cor full 20 structures selected. Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 1.64 10 6.8 0.44 0 1.3 0.10 0 22.9 4.20 2 1.74 10 7.6 0.45 0 1.4 0.10 0 24.2 3.90 3 1.78 12 7.7 0.47 0 1.4 0.10 0 24.2 2.95 4 1.81 10 7.2 0.52 0 1.6 0.11 0 24.1 4.39 5 1.85 12 7.8 0.44 0 1.9 0.14 0 26.1 4.33 6 1.96 11 7.7 0.45 0 1.5 0.11 0 26.2 4.14 7 1.98 14 8.0 0.44 0 1.6 0.11 0 27.2 4.05 8 1.98 12 8.2 0.45 0 1.6 0.11 0 26.7 4.03 9 2.02 11 7.2 0.58 0 2.3 0.20 0 27.0 4.15 10 2.02 14 7.9 0.45 0 1.5 0.11 0 22.6 4.24 11 2.05 12 8.7 0.44 0 1.9 0.15 0 34.5 4.28 12 2.06 14 7.8 0.44 0 1.8 0.11 0 21.3 4.39 13 2.09 15 8.3 0.47 0 1.9 0.16 0 22.9 3.89 14 2.09 12 7.8 0.56 0 1.3 0.14 0 29.5 4.91 15 2.09 12 8.5 0.45 0 2.0 0.15 0 28.1 4.09 16 2.10 13 8.5 0.51 0 1.7 0.11 0 25.5 4.13 17 2.11 15 8.8 0.45 0 1.8 0.11 0 33.6 3.93 18 2.11 12 7.7 0.56 0 2.2 0.17 0 25.3 4.09 19 2.12 15 8.2 0.53 0 1.8 0.14 0 20.5 3.78 20 2.13 12 7.9 0.54 0 1.9 0.11 0 28.0 4.25 Ave 1.99 12 7.9 0.48 0 1.7 0.13 0 26.0 4.11 +/- 0.14 2 0.5 0.05 0 0.3 0.03 0 3.5 0.35 Min 1.64 10 6.8 0.44 0 1.3 0.10 0 20.5 2.95 Max 2.13 15 8.8 0.58 0 2.3 0.20 0 34.5 4.91 Overview file "at3g01050.ovw" written. DG coordinate file "at3g01050.cor" written, 20 conformers. - at3g01050: ramachandran nobackground label Struct fav add gen dis ------ --- --- --- --- 1 69 16 3 0 2 62 25 1 0 3 65 20 2 1 (GLU- 107) 4 69 16 3 0 5 64 21 3 0 6 66 18 3 1 (GLU- 12) 7 65 17 2 4 (GLU- 12, HIS+ 14, GLU- 56, SER 88) 8 70 16 2 0 9 64 19 4 1 (THR 38) 10 66 15 5 2 (VAL 87, SER 88) 11 65 18 3 2 (ALA 11, GLU- 109) 12 64 18 3 3 (GLU- 12, GLU- 56, GLU- 107) 13 66 16 4 2 (ALA 11, LYS+ 108) 14 68 17 3 0 15 62 19 5 2 (ALA 11, SER 88) 16 65 19 3 1 (LYS+ 108) 17 66 18 4 0 18 65 22 1 0 19 65 18 4 1 (GLU- 109) 20 65 14 6 3 (ALA 11, SER 88, THR 106) all 74% 21% 4% 1% Postscript file "ramachandran.ps" written. cyana>