___________________________________________________________________ CYANA 1.0.6 (pgi) Copyright (c) 2002 Peter Guntert Contains CANDID, copyright (c) 2002 Peter Guntert, Torsten Herrmann All rights reserved. ___________________________________________________________________ Library file "/usr/local/lib/cyana/lib/cyana.lib" read, 50 residue types. Sequence file "at3g01050.seq" read, 117 residues. cyana> - CANDID: candid peaks=c13no_35,c13no_ar_35,n15no_35 prot=at3g01050_final calcula tion=ANNEAL ======================= Check ======================== - candid: peakcheck peaks=c13no_35,c13no_ar_35,n15no_35 prot=at3g01050_final ------------------------------------------------------------ Peak list : c13no_35 Proton list: at3g01050_final - peakcheck: read prot at3g01050_final unknown=warn Chemical shift list "at3g01050_final.prot" read, 1178 chemical shifts. - peakcheck: read peaks c13no_35 *** WARNING: Assignment of peak 363 not found in chemical shift list. *** WARNING: Assignment of peak 1473 not found in chemical shift list. *** WARNING: Assignment of peak 1767 not found in chemical shift list. *** WARNING: Assignment of peak 2546 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 4215 not found in chemical shift list. *** WARNING: Assignment of peak 4217 not found in chemical shift list. *** WARNING: Assignment of peak 4250 not found in chemical shift list. *** WARNING: Assignment of peak 4252 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 4252. *** WARNING: Assignment of peak 4253 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 4253. *** WARNING: Assignment of peak 4257 not found in chemical shift list. Peak list "c13no_35.peaks" read, 2189 peaks, 1579 assignments. - peakcheck: atom shift unusual Atom shift limit1 - limit2 CD LYS+ 44 21.482 25.400 33.500 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+ 108 29.224 20.900 26.440 CD LYS+ 110 38.000 25.400 33.500 CE MET 118 19.584 13.000 19.200 HB3 CYS 121 4.286 1.350 3.940 CB VAL 122 28.064 29.020 41.900 CA MET 126 60.135 51.580 59.700 10 shifts outside expected range. - peakcheck: atom shift check Atom Residue Shift Median Deviation Peaks 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 HN PHE 21 8.939 8.963 0.042 5 HB3 ARG+ 22 1.216 1.215 0.450 8 HN LEU 23 9.288 9.311 0.034 9 CG2 THR 24 23.087 23.106 0.650 9 CG1 ILE 29 17.149 26.984 9.922 12 HG13 ILE 29 1.552 0.993 0.588 8 HA PRO 31 4.995 4.985 0.033 4 HG3 PRO 35 2.489 2.073 0.418 3 HN LYS+ 44 7.887 7.916 0.046 6 HA LYS+ 44 3.529 3.523 0.045 20 CD LYS+ 44 21.482 27.874 6.392 4 HD3 LYS+ 44 1.421 0.806 0.615 5 HB3 GLU- 45 2.237 2.239 0.200 10 QG2 ILE 48 0.683 0.716 0.043 16 CB SER 49 63.023 63.538 0.515 5 HB3 SER 49 4.148 4.061 0.087 5 CG GLU- 50 37.014 36.708 0.411 3 CG ARG+ 53 27.353 27.374 0.607 6 HG3 ARG+ 53 1.780 1.775 0.385 9 HN LYS+ 55 7.811 7.824 0.032 3 HB3 LYS+ 55 1.946 1.776 0.170 3 CG LYS+ 55 25.848 25.250 0.598 2 HN GLU- 56 8.735 8.776 0.045 4 HA1 GLY 58 2.215 2.225 0.575 12 HB2 PRO 59 1.831 1.780 0.051 7 HB3 PRO 59 2.508 1.936 0.572 5 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 HN SER 69 8.785 8.814 0.036 5 HA GLU- 75 4.262 4.220 0.048 5 CB GLU- 75 31.411 31.135 1.020 8 HB2 GLU- 75 1.941 2.196 0.255 1 HB3 GLU- 75 2.094 2.013 0.158 9 CG2 VAL 80 21.606 22.363 0.757 3 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 6 HG LEU 90 1.438 1.627 0.189 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 HA ALA 103 4.535 4.545 0.033 3 HG2 PRO 112 2.220 2.173 0.362 8 HB2 PRO 116 1.933 1.970 0.043 4 HA LYS+ 117 3.841 4.224 0.388 5 HB3 LYS+ 117 2.269 1.964 0.306 6 HD3 LYS+ 117 1.819 2.028 0.209 4 54 shifts with spread larger than tolerance. - peakcheck: peak deviations Peak Dim Deviation Atom Residue 20 3 -0.638 CG2 THR 24 27 3 -0.650 CG2 THR 24 55 3 -0.632 CG2 THR 24 97 2 -0.087 HB3 SER 49 97 3 0.515 CB SER 49 364 2 -0.087 HB3 SER 49 364 3 -0.473 CB SER 49 521 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 19 960 1 0.038 QG2 ILE 48 984 1 0.382 HA LYS+ 117 984 2 0.383 HA LYS+ 117 1158 1 0.032 QG2 ILE 48 1268 1 0.030 HA VAL 65 1311 1 0.083 HG2 PRO 112 1312 1 -0.204 HG2 PRO 112 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 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 2001 2 -0.306 HB3 LYS+ 117 2021 2 -0.050 HB2 PRO 59 2035 1 0.291 HG2 PRO 112 2035 2 -0.085 HB3 GLU- 75 2035 3 1.020 CB GLU- 75 2048 1 -0.253 HG2 PRO 112 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 2089 1 0.043 HB2 PRO 116 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 2211 2 -0.079 HB3 GLU- 75 2211 3 -0.895 CB GLU- 75 2222 1 -0.081 HB3 GLU- 75 2222 2 -0.079 HB3 GLU- 75 2222 3 -0.896 CB GLU- 75 2533 1 0.064 HA PRO 86 2539 2 -0.294 HG2 PRO 112 2547 1 0.362 HG2 PRO 112 2547 2 -0.141 HG2 PRO 112 2617 3 9.922 CG1 ILE 29 2618 2 -0.559 HG13 ILE 29 2618 3 9.813 CG1 ILE 29 2641 1 -0.385 HG3 ARG+ 53 2641 2 -0.133 HG3 ARG+ 53 2641 3 -0.607 CG ARG+ 53 2667 1 0.036 HN SER 69 2694 1 0.032 HN LYS+ 55 2694 3 -0.598 CG LYS+ 55 2851 1 0.037 QG2 ILE 48 2991 1 -0.086 HB VAL 65 2996 1 0.450 HB3 ARG+ 22 3302 1 -0.048 QB ALA 91 3302 2 -0.058 QB ALA 91 3341 2 -0.149 HB3 GLU- 75 3459 1 0.031 HN LEU 17 3482 2 -0.615 HD3 LYS+ 44 3482 3 6.392 CD LYS+ 44 3485 1 0.046 HN LYS+ 44 3485 2 -0.615 HD3 LYS+ 44 3485 3 6.392 CD LYS+ 44 3491 2 0.189 HG LEU 90 3496 3 9.835 CG1 ILE 29 3500 1 0.031 HN LEU 17 3514 1 0.030 HN GLU- 18 3560 2 -0.200 HB3 GLU- 45 3568 2 -0.572 HB3 PRO 59 3569 2 -0.051 HB2 PRO 59 3571 1 0.032 HN LYS+ 44 3606 1 -0.158 HB3 GLU- 75 3606 2 -0.158 HB3 GLU- 75 3606 3 0.426 CB GLU- 75 3635 1 -0.033 HA PRO 31 3682 1 0.042 HN PHE 21 3721 1 0.032 QD1 LEU 23 3751 1 0.042 HN GLU- 18 3767 1 0.046 HG2 PRO 112 3861 3 -0.638 CG2 THR 24 3891 1 -0.048 HA GLU- 75 3891 2 -0.080 HB3 GLU- 75 3891 3 -0.895 CB GLU- 75 3926 1 0.030 HG13 ILE 48 3927 1 0.043 QG2 ILE 48 3931 2 -0.087 HB3 SER 49 3931 3 0.515 CB SER 49 3932 2 -0.087 HB3 SER 49 3932 3 0.515 CB SER 49 3933 2 -0.087 HB3 SER 49 3933 3 0.515 CB SER 49 3934 1 0.039 HN GLU- 56 3972 1 -0.031 HB ILE 101 3974 1 -0.031 HB ILE 101 3988 3 9.835 CG1 ILE 29 3989 2 -0.559 HG13 ILE 29 3989 3 9.813 CG1 ILE 29 3990 2 -0.559 HG13 ILE 29 3990 3 9.813 CG1 ILE 29 3991 3 9.922 CG1 ILE 29 3992 3 9.922 CG1 ILE 29 3993 1 -0.588 HG13 ILE 29 3993 3 9.922 CG1 ILE 29 3994 1 -0.563 HG13 ILE 29 3994 2 -0.559 HG13 ILE 29 3994 3 9.813 CG1 ILE 29 3995 2 -0.559 HG13 ILE 29 3995 3 9.813 CG1 ILE 29 3996 1 -0.576 HG13 ILE 29 3997 3 9.922 CG1 ILE 29 4016 3 0.757 CG2 VAL 80 4017 3 0.757 CG2 VAL 80 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 4115 3 0.757 CG2 VAL 80 4120 2 0.575 HA1 GLY 58 4122 2 -0.051 HB2 PRO 59 4123 2 -0.572 HB3 PRO 59 4124 2 -0.051 HB2 PRO 59 4125 2 -0.572 HB3 PRO 59 4126 1 -0.042 HB2 PRO 59 4126 2 -0.051 HB2 PRO 59 4127 1 -0.569 HB3 PRO 59 4127 2 -0.572 HB3 PRO 59 4135 2 0.332 HB3 GLU- 64 4140 1 -0.045 HA LYS+ 44 4142 1 0.032 HN LYS+ 44 4149 1 -0.607 HD3 LYS+ 44 4149 2 -0.615 HD3 LYS+ 44 4149 3 6.392 CD LYS+ 44 4150 2 -0.615 HD3 LYS+ 44 4150 3 6.392 CD LYS+ 44 4156 3 -0.598 CG LYS+ 55 4162 1 0.045 HN GLU- 56 4179 1 0.034 HN LEU 23 4209 2 -0.301 HB3 LYS+ 117 4210 2 -0.301 HB3 LYS+ 117 4211 2 0.383 HA LYS+ 117 4212 1 0.388 HA LYS+ 117 4212 2 -0.306 HB3 LYS+ 117 4213 1 0.371 HA LYS+ 117 4213 2 0.209 HD3 LYS+ 117 4252 2 -0.416 HG3 PRO 35 4252 3 -971.300 CG PRO 35 4253 1 -0.418 HG3 PRO 35 4253 2 -0.416 HG3 PRO 35 4253 3 -971.300 CG PRO 35 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 4284 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 4322 2 -0.080 HB3 GLU- 75 4322 3 -0.895 CB GLU- 75 4323 2 0.255 HB2 GLU- 75 4339 1 -0.305 HB3 LYS+ 117 4339 2 -0.306 HB3 LYS+ 117 4340 1 0.207 HD3 LYS+ 117 4340 2 0.209 HD3 LYS+ 117 4341 2 0.209 HD3 LYS+ 117 4354 1 0.030 QG2 ILE 101 4360 1 0.037 QG2 ILE 101 4362 2 -0.051 HB2 PRO 59 194 deviations larger than tolerance. ------------------------------------------------------------ Peak list : c13no_ar_35 Proton list: at3g01050_final - peakcheck: read prot at3g01050_final unknown=warn Chemical shift list "at3g01050_final.prot" read, 1178 chemical shifts. - peakcheck: read peaks c13no_ar_35 Peak list "c13no_ar_35.peaks" read, 221 peaks, 102 assignments. - peakcheck: atom shift check Atom Residue Shift Median Deviation Peaks HB3 PHE 21 2.724 2.755 0.031 1 HB3 ARG+ 22 1.216 1.661 0.445 1 2 shifts with spread larger than tolerance. - peakcheck: peak deviations Peak Dim Deviation Atom Residue 300 1 0.031 HB3 PHE 21 302 1 0.445 HB3 ARG+ 22 2 deviations larger than tolerance. ------------------------------------------------------------ Peak list : n15no_35 Proton list: at3g01050_final - peakcheck: read prot at3g01050_final unknown=warn Chemical shift list "at3g01050_final.prot" read, 1178 chemical shifts. - peakcheck: read peaks n15no_35 *** WARNING: Assignment of peak 400 not found in chemical shift list. *** WARNING: Assignment of peak 491 not found in chemical shift list. *** WARNING: Assignment of peak 783 not found in chemical shift list. *** WARNING: Assignment of peak 1004 not found in chemical shift list. *** WARNING: Assignment of peak 1007 not found in chemical shift list. *** WARNING: Assignment of peak 1127 not found in chemical shift list. *** WARNING: Assignment of peak 1140 not found in chemical shift list. *** WARNING: Assignment of peak 1215 not found in chemical shift list. *** WARNING: Assignment of peak 1218 not found in chemical shift list. *** WARNING: Assignment of peak 1219 not found in chemical shift list. *** WARNING: Assignment of peak 1220 not found in chemical shift list. *** WARNING: Assignment of peak 1221 not found in chemical shift list. *** WARNING: Assignment of peak 1222 not found in chemical shift list. *** WARNING: Assignment of peak 1223 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. Peak list "n15no_35.peaks" read, 1169 peaks, 783 assignments. - peakcheck: atom shift check Atom Residue Shift Median Deviation Peaks 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 2.975 2.931 0.060 3 HB THR 24 4.433 4.413 0.032 2 HA PRO 31 4.995 4.956 0.039 1 HB2 PRO 35 1.953 1.936 0.031 2 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 HA SER 49 4.231 4.206 0.038 2 HB3 SER 49 4.148 4.063 0.087 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 1.831 1.753 0.078 1 HB3 PRO 59 2.508 1.914 0.594 1 HA LYS+ 60 4.373 4.317 0.113 2 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 HB3 GLU- 75 2.094 1.948 0.146 1 N ASN 76 123.542 120.208 3.334 1 HN ASN 76 8.321 8.246 0.075 1 HA THR 79 5.369 5.350 0.858 3 HG3 LYS+ 81 1.357 1.329 0.051 2 HA PRO 86 4.409 4.464 0.055 1 HB3 ASN 89 2.812 2.788 0.035 4 HD22 ASN 89 7.869 6.870 1.000 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 HG2 PRO 112 2.220 2.185 0.262 3 HA LYS+ 117 3.841 4.198 0.358 2 HB3 LYS+ 117 2.269 1.806 0.463 1 HA MET 118 4.451 4.782 0.331 1 HB3 ASN 119 2.824 2.788 0.036 1 N SER 124 125.915 123.919 1.996 1 HN SER 124 7.757 8.029 0.275 2 47 shifts with spread larger than tolerance. - peakcheck: peak deviations Peak Dim Deviation Atom Residue 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 48 200 1 -0.033 HB3 GLU- 18 213 1 -0.036 QD1 LEU 17 266 1 0.268 HN SER 124 266 2 0.275 HN SER 124 266 3 -1.996 N SER 124 345 1 -0.262 HG2 PRO 112 347 1 -0.035 HG2 PRO 112 349 1 0.130 HG2 PRO 112 359 1 -0.146 HB3 GLU- 75 413 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- 18 594 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 15 644 1 0.355 HA LYS+ 117 665 1 -0.033 HA ILE 68 694 1 0.532 HB3 ASN 15 727 1 -0.665 HB3 GLU- 50 732 1 -0.082 HB3 SER 49 785 1 -0.113 HA LYS+ 60 791 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- 82 921 1 -0.087 HB3 SER 49 952 1 0.032 QG2 ILE 48 979 1 0.502 HB3 ASN 15 982 1 0.543 HB3 ASN 15 992 1 -0.036 HB3 ASN 119 1017 1 -0.166 HA ALA 91 1021 1 -0.066 QB ALA 91 1078 1 -0.084 HA SER 69 1116 1 -0.594 HB3 PRO 59 1117 1 -0.078 HB2 PRO 59 1143 1 -0.044 HB2 PHE 21 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 1197 1 0.331 HA MET 118 1199 1 0.358 HA LYS+ 117 1201 1 -0.463 HB3 LYS+ 117 1218 1 -0.031 HG3 GLN 16 1220 1 -0.031 HG3 GLN 16 1234 2 -1.000 HD22 ASN 89 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 1299 1 -0.858 HA THR 79 1305 1 -0.990 HD22 ASN 89 1305 2 -0.999 HD22 ASN 89 1306 2 -1.000 HD22 ASN 89 1307 1 -0.035 HB3 ASN 89 1316 1 -0.188 HB3 LYS+ 55 1319 1 -0.667 HB3 GLU- 50 1325 1 -0.060 HB2 PHE 21 1348 2 0.362 HN ASN 15 72 deviations larger than tolerance. =================== CANDID cycle 1 =================== - candid: ./init - init: read lib /usr/local/lib/cyana/lib/cyana.lib Library file "/usr/local/lib/cyana/lib/cyana.lib" read, 50 residue types. - init: read seq at3g01050.seq Sequence file "at3g01050.seq" read, 117 residues. - candid:loadlists: read prot at3g01050_final.prot unknown=warn Chemical shift list "at3g01050_final.prot" read, 1178 chemical shifts. - candid:loadlists: read peaks c13no_35.peaks *** WARNING: Assignment of peak 363 not found in chemical shift list. *** WARNING: Assignment of peak 1473 not found in chemical shift list. *** WARNING: Assignment of peak 1767 not found in chemical shift list. *** WARNING: Assignment of peak 2546 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 4215 not found in chemical shift list. *** WARNING: Assignment of peak 4217 not found in chemical shift list. *** WARNING: Assignment of peak 4250 not found in chemical shift list. *** WARNING: Assignment of peak 4252 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 4252. *** WARNING: Assignment of peak 4253 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 4253. *** WARNING: Assignment of peak 4257 not found in chemical shift list. Peak list "c13no_35.peaks" read, 2189 peaks, 1579 assignments. - candid:loadlists: read prot at3g01050_final.prot unknown=warn append Chemical shift list "at3g01050_final.prot" read, 1178 chemical shifts. - candid:loadlists: read peaks c13no_ar_35.peaks append Peak list "c13no_ar_35.peaks" read, 221 peaks, 102 assignments. - candid:loadlists: read prot at3g01050_final.prot unknown=warn append Chemical shift list "at3g01050_final.prot" read, 1178 chemical shifts. - candid:loadlists: read peaks n15no_35.peaks append *** WARNING: Assignment of peak 400 not found in chemical shift list. *** WARNING: Assignment of peak 491 not found in chemical shift list. *** WARNING: Assignment of peak 783 not found in chemical shift list. *** WARNING: Assignment of peak 1004 not found in chemical shift list. *** WARNING: Assignment of peak 1007 not found in chemical shift list. *** WARNING: Assignment of peak 1127 not found in chemical shift list. *** WARNING: Assignment of peak 1140 not found in chemical shift list. *** WARNING: Assignment of peak 1215 not found in chemical shift list. *** WARNING: Assignment of peak 1218 not found in chemical shift list. *** WARNING: Assignment of peak 1219 not found in chemical shift list. *** WARNING: Assignment of peak 1220 not found in chemical shift list. *** WARNING: Assignment of peak 1221 not found in chemical shift list. *** WARNING: Assignment of peak 1222 not found in chemical shift list. *** WARNING: Assignment of peak 1223 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. Peak list "n15no_35.peaks" read, 1169 peaks, 783 assignments. - candid:loadlists: peaks set volume=abs(volume) Volume of 3579 peaks set. - candid:loadlists: peaks select none 0 of 3579 peaks, 0 of 3579 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 3579 peaks deleted. - candid:loadlists: peaks select "! *, *" 3579 of 3579 peaks, 3579 of 3579 assignments selected. - candid: peaks select " ** list=1" 2189 of 3579 peaks, 6082 of 9488 assignments selected. - candid:standard: atom calibrate * peaklist=1 dref=4.0 Calibration constant 5.27E+06 set for 2131 atoms. - candid: peaks calibrate " ** list=1" 1449 upper limits added, 16/0 at lower/upper bound, average 3.66 A. - candid: write upl c13no_35-cycle1.upl Distance constraint file "c13no_35-cycle1.upl" written, 1449 upper limits, 5143 assignments. - candid: caltab Distance constraints: -2.99 A: 190 13.1% 3.00-3.99 A: 845 58.3% 4.00-4.99 A: 405 28.0% 5.00-5.99 A: 9 0.6% 6.00- A: 0 0.0% All: 1449 100.0% - candid: peaks select " ** list=2" 221 of 3579 peaks, 403 of 9488 assignments selected. - candid:standard: atom calibrate * peaklist=2 dref=4.0 Calibration constant 2.40E+06 set for 2131 atoms. - candid: peaks calibrate " ** list=2" 94 upper limits added, 0/1 at lower/upper bound, average 3.39 A. - candid: write upl c13no_ar_35-cycle1.upl Distance constraint file "c13no_ar_35-cycle1.upl" written, 94 upper limits, 276 assignments. - candid: caltab Distance constraints: -2.99 A: 13 13.8% 3.00-3.99 A: 79 84.0% 4.00-4.99 A: 1 1.1% 5.00-5.99 A: 1 1.1% 6.00- A: 0 0.0% All: 94 100.0% - candid: peaks select " ** list=3" 1169 of 3579 peaks, 3003 of 9488 assignments selected. - candid:standard: atom calibrate * peaklist=3 dref=4.0 Calibration constant 8.06E+06 set for 2131 atoms. - candid: peaks calibrate " ** list=3" 775 upper limits added, 3/0 at lower/upper bound, average 3.88 A. - candid: write upl n15no_35-cycle1.upl Distance constraint file "n15no_35-cycle1.upl" written, 775 upper limits, 2583 assignments. - candid: caltab Distance constraints: -2.99 A: 26 3.4% 3.00-3.99 A: 430 55.5% 4.00-4.99 A: 317 40.9% 5.00-5.99 A: 2 0.3% 6.00- A: 0 0.0% All: 775 100.0% - candid: distance delete 2583 distance constraints deleted. - candid: read upl c13no_35-cycle1.upl append Distance constraint file "c13no_35-cycle1.upl" read, 1449 upper limits, 5143 assignments. - candid: read upl c13no_ar_35-cycle1.upl append Distance constraint file "c13no_ar_35-cycle1.upl" read, 94 upper limits, 276 assignments. - candid: distance unique 61 duplicate distance constraints deleted. - candid: read upl n15no_35-cycle1.upl append Distance constraint file "n15no_35-cycle1.upl" read, 775 upper limits, 2583 assignments. - candid: distance unique 54 duplicate distance constraints deleted. - candid: distance select "*, * levels=4.. multiple=ifall" 424 of 2203 distance constraints, 1670 of 7748 assignments selected. - candid: distance combine support=0.0..10000.0 combination=advanced 424 constraints: 0 unchanged, 424 combined, 0 deleted. - candid: distance select "*, *" 2203 of 2203 distance constraints, 9498 of 9498 assignments selected. - candid: distance multiple 585 distance constraints deleted. - candid: write upl cycle1.upl Distance constraint file "cycle1.upl" written, 1618 upper limits, 7974 assignments. - candid: caltab Distance constraints: -2.99 A: 153 9.5% 3.00-3.99 A: 1066 65.9% 4.00-4.99 A: 393 24.3% 5.00-5.99 A: 6 0.4% 6.00- A: 0 0.0% All: 1618 100.0% - CANDID:ANNEAL: ./init - init: read lib /usr/local/lib/cyana/lib/cyana.lib Library file "/usr/local/lib/cyana/lib/cyana.lib" read, 50 residue types. - init: read seq at3g01050.seq Sequence file "at3g01050.seq" read, 117 residues. - CANDID:ANNEAL: read upl cycle1.upl Distance constraint file "cycle1.upl" read, 1618 upper limits, 7974 assignments. - CANDID:ANNEAL: read aco at3g01050.aco Angle constraint file "at3g01050.aco" read, 120 constraints for 120 angles. - CANDID:ANNEAL: calc_all structures=n steps=10000 100 structures selected. 100 random structures created (seed 5671). Structure annealed in 117 s, f = 174.875. Structure annealed in 120 s, f = 201.959. Structure annealed in 123 s, f = 352.710. Structure annealed in 120 s, f = 242.613. Structure annealed in 119 s, f = 263.140. Structure annealed in 124 s, f = 169.738. Structure annealed in 127 s, f = 191.901. Structure annealed in 131 s, f = 148.624. Structure annealed in 125 s, f = 266.425. Structure annealed in 130 s, f = 320.868. Structure annealed in 124 s, f = 235.550. Structure annealed in 125 s, f = 319.446. Structure annealed in 127 s, f = 445.930. Structure annealed in 127 s, f = 230.244. Structure annealed in 126 s, f = 342.166. Structure annealed in 126 s, f = 264.612. Structure annealed in 120 s, f = 162.382. Structure annealed in 127 s, f = 232.516. Structure annealed in 124 s, f = 240.493. Structure annealed in 125 s, f = 352.427. Structure annealed in 121 s, f = 319.204. Structure annealed in 127 s, f = 182.136. Structure annealed in 124 s, f = 377.701. Structure annealed in 126 s, f = 269.634. Structure annealed in 121 s, f = 151.828. Structure annealed in 122 s, f = 287.746. Structure annealed in 125 s, f = 173.444. Structure annealed in 125 s, f = 253.048. Structure annealed in 124 s, f = 333.005. Structure annealed in 131 s, f = 190.726. Structure annealed in 123 s, f = 170.359. Structure annealed in 124 s, f = 310.114. Structure annealed in 124 s, f = 277.371. Structure annealed in 124 s, f = 381.506. Structure annealed in 118 s, f = 175.556. Structure annealed in 120 s, f = 179.675. Structure annealed in 119 s, f = 365.566. Structure annealed in 113 s, f = 178.634. Structure annealed in 115 s, f = 186.070. Structure annealed in 114 s, f = 237.377. Structure annealed in 113 s, f = 138.248. Structure annealed in 111 s, f = 164.221. Structure annealed in 121 s, f = 315.674. Structure annealed in 116 s, f = 199.869. Structure annealed in 117 s, f = 228.750. Structure annealed in 117 s, f = 262.434. Structure annealed in 113 s, f = 346.121. Structure annealed in 119 s, f = 306.884. Structure annealed in 115 s, f = 297.663. Structure annealed in 112 s, f = 217.995. Structure annealed in 116 s, f = 292.870. Structure annealed in 117 s, f = 169.616. Structure annealed in 116 s, f = 295.116. Structure annealed in 113 s, f = 210.529. Structure annealed in 111 s, f = 199.915. Structure annealed in 119 s, f = 359.943. Structure annealed in 117 s, f = 239.693. Structure annealed in 118 s, f = 360.159. Structure annealed in 116 s, f = 259.911. Structure annealed in 115 s, f = 247.878. Structure annealed in 117 s, f = 302.424. Structure annealed in 114 s, f = 194.520. Structure annealed in 113 s, f = 230.435. Structure annealed in 115 s, f = 219.493. Structure annealed in 117 s, f = 177.114. Structure annealed in 116 s, f = 170.235. Structure annealed in 117 s, f = 183.722. Structure annealed in 115 s, f = 163.099. Structure annealed in 116 s, f = 190.903. Structure annealed in 113 s, f = 186.508. Structure annealed in 115 s, f = 259.902. Structure annealed in 118 s, f = 286.685. Structure annealed in 118 s, f = 165.470. Structure annealed in 117 s, f = 262.271. Structure annealed in 120 s, f = 418.530. Structure annealed in 116 s, f = 205.389. Structure annealed in 116 s, f = 234.236. Structure annealed in 117 s, f = 183.756. Structure annealed in 117 s, f = 425.691. Structure annealed in 115 s, f = 258.237. Structure annealed in 113 s, f = 158.853. Structure annealed in 118 s, f = 352.746. Structure annealed in 117 s, f = 431.108. Structure annealed in 114 s, f = 178.362. Structure annealed in 117 s, f = 151.693. Structure annealed in 118 s, f = 386.863. Structure annealed in 118 s, f = 232.482. Structure annealed in 116 s, f = 210.099. Structure annealed in 118 s, f = 261.742. Structure annealed in 115 s, f = 285.502. Structure annealed in 118 s, f = 213.334. Structure annealed in 116 s, f = 165.715. Structure annealed in 119 s, f = 246.576. Structure annealed in 116 s, f = 224.003. Structure annealed in 115 s, f = 169.635. Structure annealed in 121 s, f = 462.180. Structure annealed in 116 s, f = 216.379. Structure annealed in 115 s, f = 232.773. Structure annealed in 114 s, f = 307.730. Structure annealed in 115 s, f = 355.473. 100 structures finished in 4096 s (40 s/structure). - CANDID:ANNEAL: overview cycle1 structures=20 cor 20 structures selected. Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 138.25 5 126.4 2.59 86 63.9 0.96 43 664.7 33.38 2 148.62 8 129.7 2.57 98 72.4 0.76 37 645.4 31.09 3 151.69 10 136.2 3.38 93 66.2 0.68 44 666.2 32.45 4 151.83 10 131.5 2.61 116 75.9 0.72 43 640.1 31.75 5 158.85 8 126.2 3.08 92 61.0 0.67 48 853.1 37.70 6 162.38 6 136.2 3.08 116 73.7 0.68 53 860.1 41.57 7 163.10 9 144.0 2.73 93 65.1 0.79 47 762.3 49.81 8 164.22 11 137.0 2.99 99 67.1 0.50 41 746.3 52.19 9 165.47 11 139.9 2.37 99 69.1 0.78 40 688.3 44.03 10 165.72 6 139.4 3.34 121 78.9 0.88 48 725.3 29.13 11 169.62 8 149.5 2.86 127 82.2 1.02 45 671.7 39.22 12 169.64 5 148.7 2.66 125 84.9 0.67 45 741.3 38.84 13 169.74 7 141.1 2.87 122 81.8 1.06 53 777.9 45.53 14 170.23 6 151.1 2.43 88 63.4 0.56 45 785.3 48.37 15 170.36 9 146.2 2.26 121 79.4 0.63 44 719.4 35.21 16 173.44 11 144.0 2.42 121 79.1 0.80 43 747.2 47.51 17 174.88 11 144.7 3.67 115 72.9 0.66 45 666.9 45.99 18 175.56 5 155.7 3.19 112 75.3 0.77 55 867.7 39.79 19 177.11 9 147.8 3.24 120 73.2 0.77 45 774.6 35.86 20 178.36 9 154.0 2.59 135 87.4 0.83 45 674.1 35.92 Ave 164.95 8 141.5 2.85 110 73.6 0.76 45 733.9 39.77 +/- 10.27 2 8.5 0.38 14 7.4 0.14 4 69.2 6.65 Min 138.25 5 126.2 2.26 86 61.0 0.50 37 640.1 29.13 Max 178.36 11 155.7 3.67 135 87.4 1.06 55 867.7 52.19 Overview file "cycle1.ovw" written. DG coordinate file "cycle1.cor" written, 20 conformers. =================== CANDID cycle 2 =================== - candid: ./init - init: read lib /usr/local/lib/cyana/lib/cyana.lib Library file "/usr/local/lib/cyana/lib/cyana.lib" read, 50 residue types. - init: read seq at3g01050.seq Sequence file "at3g01050.seq" read, 117 residues. - candid: read cor cycle1.cor DG coordinate file "cycle1.cor" read, 20 conformers. - candid: read upl cycle1.upl Distance constraint file "cycle1.upl" read, 1618 upper limits, 7974 assignments. - candid:loadlists: read prot at3g01050_final.prot unknown=warn Chemical shift list "at3g01050_final.prot" read, 1178 chemical shifts. - candid:loadlists: read peaks c13no_35.peaks *** WARNING: Assignment of peak 363 not found in chemical shift list. *** WARNING: Assignment of peak 1473 not found in chemical shift list. *** WARNING: Assignment of peak 1767 not found in chemical shift list. *** WARNING: Assignment of peak 2546 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 4215 not found in chemical shift list. *** WARNING: Assignment of peak 4217 not found in chemical shift list. *** WARNING: Assignment of peak 4250 not found in chemical shift list. *** WARNING: Assignment of peak 4252 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 4252. *** WARNING: Assignment of peak 4253 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 4253. *** WARNING: Assignment of peak 4257 not found in chemical shift list. Peak list "c13no_35.peaks" read, 2189 peaks, 1579 assignments. - candid:loadlists: read prot at3g01050_final.prot unknown=warn append Chemical shift list "at3g01050_final.prot" read, 1178 chemical shifts. - candid:loadlists: read peaks c13no_ar_35.peaks append Peak list "c13no_ar_35.peaks" read, 221 peaks, 102 assignments. - candid:loadlists: read prot at3g01050_final.prot unknown=warn append Chemical shift list "at3g01050_final.prot" read, 1178 chemical shifts. - candid:loadlists: read peaks n15no_35.peaks append *** WARNING: Assignment of peak 400 not found in chemical shift list. *** WARNING: Assignment of peak 491 not found in chemical shift list. *** WARNING: Assignment of peak 783 not found in chemical shift list. *** WARNING: Assignment of peak 1004 not found in chemical shift list. *** WARNING: Assignment of peak 1007 not found in chemical shift list. *** WARNING: Assignment of peak 1127 not found in chemical shift list. *** WARNING: Assignment of peak 1140 not found in chemical shift list. *** WARNING: Assignment of peak 1215 not found in chemical shift list. *** WARNING: Assignment of peak 1218 not found in chemical shift list. *** WARNING: Assignment of peak 1219 not found in chemical shift list. *** WARNING: Assignment of peak 1220 not found in chemical shift list. *** WARNING: Assignment of peak 1221 not found in chemical shift list. *** WARNING: Assignment of peak 1222 not found in chemical shift list. *** WARNING: Assignment of peak 1223 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. Peak list "n15no_35.peaks" read, 1169 peaks, 783 assignments. - candid:loadlists: peaks set volume=abs(volume) Volume of 3579 peaks set. - candid:loadlists: peaks select none 0 of 3579 peaks, 0 of 3579 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 3579 peaks deleted. - candid:loadlists: peaks select "! *, *" 3579 of 3579 peaks, 3579 of 3579 assignments selected. - candid: assign gamma=0.5 ambiguity=20 support=0.02..20.0 transposed=10.0 observ able=10.0 structure=0.75 smooth=0.5 volume=0.001 rsupport=0.75 tsupport=1.0 0 quality=0.2 Peaks: selected : 2189 with diagonal assignment : 298 without assignment possibility : 282 with one assignment possibility : 79 with multiple assignment possibilities : 1530 with given assignment possibilities : 0 with unique volume contribution : 533 with multiple volume contributions : 1076 eliminated by violation filter : 0 Peaks: selected : 2189 without assignment : 421 with assignment : 1768 with unique assignment : 702 with multiple assignment : 1066 with reference assignment : 1579 with identical reference assignment : 641 with compatible reference assignment : 816 with incompatible reference assignment : 79 with additional reference assignment : 43 with additional assignment : 232 Atoms with eliminated volume contribution > 2.5: HB3 HIS+ 14 3.0 HA ASN 15 2.6 HG3 GLN 16 4.0 QD1 LEU 17 2.9 QD1 LEU 23 3.0 HB3 PRO 31 3.5 QB ALA 33 5.0 HB3 ASN 76 3.0 QG1 VAL 99 2.9 HG12 ILE 101 2.9 HB3 LYS+ 110 3.2 HG3 LYS+ 113 5.8 HB2 ASN 119 3.5 QG2 VAL 125 6.0 Peaks: selected : 221 with diagonal assignment : 14 without assignment possibility : 109 with one assignment possibility : 20 with multiple assignment possibilities : 78 with given assignment possibilities : 0 with unique volume contribution : 48 with multiple volume contributions : 50 eliminated by violation filter : 0 Peaks: selected : 221 without assignment : 114 with assignment : 107 with unique assignment : 61 with multiple assignment : 46 with reference assignment : 101 with identical reference assignment : 57 with compatible reference assignment : 42 with incompatible reference assignment : 1 with additional reference assignment : 1 with additional assignment : 7 Atoms with eliminated volume contribution > 2.5: Peaks: selected : 1169 with diagonal assignment : 122 without assignment possibility : 199 with one assignment possibility : 51 with multiple assignment possibilities : 797 with given assignment possibilities : 0 with unique volume contribution : 303 with multiple volume contributions : 545 eliminated by violation filter : 0 Peaks: selected : 1169 without assignment : 272 with assignment : 897 with unique assignment : 392 with multiple assignment : 505 with reference assignment : 783 with identical reference assignment : 365 with compatible reference assignment : 358 with incompatible reference assignment : 41 with additional reference assignment : 19 with additional assignment : 133 Atoms with eliminated volume contribution > 2.5: HN GLU- 12 3.0 HA ASN 15 5.3 HD22 ASN 15 4.0 HA ILE 19 3.0 HN LYS+ 20 3.0 HN SER 27 3.0 HN GLU- 75 3.1 HN LYS+ 108 3.0 HN LYS+ 117 5.0 - candid: peaks select " ** list=1" 2189 of 3579 peaks, 4957 of 7682 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 6.46E+06 set for 2131 atoms. - candid: peaks select " ** list=2" 221 of 3579 peaks, 331 of 7682 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 4.12E+06 set for 2131 atoms. - candid: peaks select " ** list=3" 1169 of 3579 peaks, 2394 of 7682 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 1.34E+07 set for 2131 atoms. - candid: peaks unassign ** Assignment of 7682 peaks deleted. - candid: peaks select ** 3579 of 3579 peaks, 3579 of 3579 assignments selected. - candid: peaks select " ** list=1" 2189 of 3579 peaks, 4407 of 6797 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 5.09E+06 set for 2131 atoms. - candid: peaks calibrate " ** list=1" 1404 upper limits added, 19/0 at lower/upper bound, average 3.63 A. - candid: write upl c13no_35-cycle2.upl Distance constraint file "c13no_35-cycle2.upl" written, 1404 upper limits, 3423 assignments. - candid: caltab Distance constraints: -2.99 A: 201 14.3% 3.00-3.99 A: 826 58.8% 4.00-4.99 A: 367 26.1% 5.00-5.99 A: 10 0.7% 6.00- A: 0 0.0% All: 1404 100.0% - candid: peaks select " ** list=2" 221 of 3579 peaks, 322 of 6797 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 4.74E+06 set for 2131 atoms. - candid: peaks calibrate " ** list=2" 92 upper limits added, 0/1 at lower/upper bound, average 3.79 A. - candid: write upl c13no_ar_35-cycle2.upl Distance constraint file "c13no_ar_35-cycle2.upl" written, 92 upper limits, 193 assignments. - candid: caltab Distance constraints: -2.99 A: 6 6.5% 3.00-3.99 A: 52 56.5% 4.00-4.99 A: 33 35.9% 5.00-5.99 A: 1 1.1% 6.00- A: 0 0.0% All: 92 100.0% - candid: peaks select " ** list=3" 1169 of 3579 peaks, 2068 of 6797 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 1.26E+07 set for 2131 atoms. - candid: peaks calibrate " ** list=3" 734 upper limits added, 0/2 at lower/upper bound, average 4.18 A. - candid: write upl n15no_35-cycle2.upl Distance constraint file "n15no_35-cycle2.upl" written, 734 upper limits, 1607 assignments. - candid: caltab Distance constraints: -2.99 A: 10 1.4% 3.00-3.99 A: 252 34.3% 4.00-4.99 A: 441 60.1% 5.00-5.99 A: 31 4.2% 6.00- A: 0 0.0% All: 734 100.0% - candid: distance delete 1607 distance constraints deleted. - candid: read upl c13no_35-cycle2.upl append Distance constraint file "c13no_35-cycle2.upl" read, 1404 upper limits, 3423 assignments. - candid: read upl c13no_ar_35-cycle2.upl append Distance constraint file "c13no_ar_35-cycle2.upl" read, 92 upper limits, 193 assignments. - candid: distance unique 125 duplicate distance constraints deleted. - candid: read upl n15no_35-cycle2.upl append Distance constraint file "n15no_35-cycle2.upl" read, 734 upper limits, 1607 assignments. - candid: distance unique 133 duplicate distance constraints deleted. - candid: distance select "*, * levels=4.. multiple=ifall" 301 of 1972 distance constraints, 849 of 4879 assignments selected. - candid: distance combine support=0.0..10000.0 combination=advanced equal 301 constraints: 1 unchanged, 300 combined, 0 deleted. - candid: distance select "*, *" 1972 of 1972 distance constraints, 5720 of 5720 assignments selected. - candid: distance multiple 562 distance constraints deleted. - candid: write upl cycle2.upl Distance constraint file "cycle2.upl" written, 1410 upper limits, 4662 assignments. - candid: caltab Distance constraints: -2.99 A: 105 7.4% 3.00-3.99 A: 829 58.8% 4.00-4.99 A: 457 32.4% 5.00-5.99 A: 19 1.3% 6.00- A: 0 0.0% All: 1410 100.0% - CANDID:ANNEAL: ./init - init: read lib /usr/local/lib/cyana/lib/cyana.lib Library file "/usr/local/lib/cyana/lib/cyana.lib" read, 50 residue types. - init: read seq at3g01050.seq Sequence file "at3g01050.seq" read, 117 residues. - CANDID:ANNEAL: read upl cycle2.upl Distance constraint file "cycle2.upl" read, 1410 upper limits, 4662 assignments. - CANDID:ANNEAL: read aco at3g01050.aco Angle constraint file "at3g01050.aco" read, 120 constraints for 120 angles. - CANDID:ANNEAL: calc_all structures=n steps=10000 100 structures selected. 100 random structures created (seed 5671). Structure annealed in 76 s, f = 41.1850. Structure annealed in 80 s, f = 48.2586. Structure annealed in 76 s, f = 61.3416. Structure annealed in 74 s, f = 72.4939. Structure annealed in 75 s, f = 61.1453. Structure annealed in 77 s, f = 63.4105. Structure annealed in 77 s, f = 75.3181. Structure annealed in 75 s, f = 49.9025. Structure annealed in 77 s, f = 87.0976. Structure annealed in 74 s, f = 64.0981. Structure annealed in 75 s, f = 55.5813. Structure annealed in 75 s, f = 132.880. Structure annealed in 77 s, f = 54.9216. Structure annealed in 77 s, f = 62.4920. Structure annealed in 75 s, f = 59.5324. Structure annealed in 77 s, f = 153.249. Structure annealed in 76 s, f = 54.1444. Structure annealed in 76 s, f = 51.9571. Structure annealed in 76 s, f = 58.2637. Structure annealed in 77 s, f = 60.3753. Structure annealed in 78 s, f = 165.555. Structure annealed in 76 s, f = 55.4068. Structure annealed in 76 s, f = 60.1559. Structure annealed in 75 s, f = 50.4465. Structure annealed in 74 s, f = 46.6030. Structure annealed in 77 s, f = 52.9513. Structure annealed in 79 s, f = 66.5587. Structure annealed in 77 s, f = 47.1599. Structure annealed in 77 s, f = 174.730. Structure annealed in 77 s, f = 59.8993. Structure annealed in 78 s, f = 82.5153. Structure annealed in 74 s, f = 48.3340. Structure annealed in 76 s, f = 58.8991. Structure annealed in 75 s, f = 54.4977. Structure annealed in 77 s, f = 58.3878. Structure annealed in 78 s, f = 111.438. Structure annealed in 78 s, f = 89.2672. Structure annealed in 77 s, f = 66.9334. Structure annealed in 78 s, f = 55.4476. Structure annealed in 76 s, f = 69.1958. Structure annealed in 77 s, f = 48.5208. Structure annealed in 77 s, f = 42.1411. Structure annealed in 77 s, f = 74.2451. Structure annealed in 76 s, f = 57.9618. Structure annealed in 76 s, f = 51.4285. Structure annealed in 74 s, f = 44.0580. Structure annealed in 76 s, f = 53.1001. Structure annealed in 78 s, f = 59.0933. Structure annealed in 75 s, f = 77.5745. Structure annealed in 77 s, f = 49.8076. Structure annealed in 75 s, f = 71.3234. Structure annealed in 78 s, f = 56.5817. Structure annealed in 75 s, f = 55.1462. Structure annealed in 73 s, f = 53.7450. Structure annealed in 76 s, f = 56.3149. Structure annealed in 74 s, f = 51.9158. Structure annealed in 76 s, f = 88.5818. Structure annealed in 76 s, f = 58.1065. Structure annealed in 76 s, f = 72.3164. Structure annealed in 75 s, f = 50.4013. Structure annealed in 74 s, f = 52.9257. Structure annealed in 77 s, f = 72.0786. Structure annealed in 76 s, f = 54.4685. Structure annealed in 78 s, f = 192.038. Structure annealed in 78 s, f = 61.4120. Structure annealed in 77 s, f = 63.4876. Structure annealed in 80 s, f = 220.144. Structure annealed in 77 s, f = 53.4625. Structure annealed in 76 s, f = 107.058. Structure annealed in 77 s, f = 49.5283. Structure annealed in 76 s, f = 108.273. Structure annealed in 77 s, f = 62.9579. Structure annealed in 77 s, f = 73.2893. Structure annealed in 77 s, f = 62.0386. Structure annealed in 76 s, f = 73.1543. Structure annealed in 75 s, f = 53.8335. Structure annealed in 77 s, f = 73.7761. Structure annealed in 77 s, f = 45.1437. Structure annealed in 75 s, f = 58.1729. Structure annealed in 76 s, f = 70.4576. Structure annealed in 77 s, f = 98.0034. Structure annealed in 77 s, f = 63.9313. Structure annealed in 74 s, f = 44.9122. Structure annealed in 77 s, f = 99.1368. Structure annealed in 76 s, f = 63.8944. Structure annealed in 77 s, f = 59.0315. Structure annealed in 73 s, f = 61.0041. Structure annealed in 76 s, f = 61.4944. Structure annealed in 75 s, f = 61.8627. Structure annealed in 75 s, f = 87.2703. Structure annealed in 78 s, f = 66.6931. Structure annealed in 76 s, f = 50.4938. Structure annealed in 78 s, f = 63.8649. Structure annealed in 74 s, f = 51.8850. Structure annealed in 78 s, f = 46.6967. Structure annealed in 77 s, f = 73.0563. Structure annealed in 78 s, f = 57.4397. Structure annealed in 76 s, f = 82.4639. Structure annealed in 77 s, f = 53.4260. Structure annealed in 76 s, f = 75.7661. 100 structures finished in 1917 s (19 s/structure). - CANDID:ANNEAL: overview cycle2 structures=20 cor 20 structures selected. Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 41.19 6 59.9 1.24 26 30.4 0.58 17 308.8 27.35 2 42.14 6 61.6 1.25 22 27.3 0.51 25 370.3 29.56 3 44.05 6 59.3 1.31 33 28.6 0.55 22 392.7 31.14 4 44.91 6 62.4 1.32 25 29.5 0.50 25 392.9 29.11 5 45.14 8 62.3 1.27 24 30.0 0.48 30 388.2 30.19 6 46.60 7 65.1 1.75 23 28.8 0.50 20 309.9 31.61 7 46.70 9 64.2 1.34 33 33.0 0.46 23 340.3 28.79 8 47.16 10 64.5 1.44 23 28.5 0.51 26 374.7 31.64 9 48.26 5 70.6 1.27 39 35.1 0.49 24 320.5 22.06 10 48.33 8 66.2 1.30 30 32.3 0.94 20 298.8 29.05 11 48.52 7 63.4 1.81 32 30.2 0.54 24 410.9 34.98 12 49.53 7 70.0 1.32 34 35.8 0.52 18 298.9 25.86 13 49.81 8 68.1 1.43 28 33.9 0.56 33 414.7 31.78 14 49.90 4 65.3 1.82 33 33.0 0.49 21 400.2 30.54 15 50.40 13 68.3 1.35 17 26.1 0.44 25 359.3 29.34 16 50.45 12 69.5 1.50 39 32.6 0.50 29 346.1 22.63 17 50.49 9 65.5 1.86 40 34.3 0.49 31 366.6 24.54 18 51.43 8 64.6 1.40 40 36.4 0.48 30 399.8 34.14 19 51.89 3 72.0 1.45 30 33.6 0.67 28 424.1 34.22 20 51.92 6 67.7 1.28 36 32.7 0.58 26 369.6 32.68 Ave 47.94 7 65.5 1.44 30 31.6 0.54 25 364.4 29.56 +/- 3.07 2 3.4 0.20 7 2.8 0.10 4 39.1 3.52 Min 41.19 3 59.3 1.24 17 26.1 0.44 17 298.8 22.06 Max 51.92 13 72.0 1.86 40 36.4 0.94 33 424.1 34.98 Overview file "cycle2.ovw" written. DG coordinate file "cycle2.cor" written, 20 conformers. =================== CANDID cycle 3 =================== - candid: ./init - init: read lib /usr/local/lib/cyana/lib/cyana.lib Library file "/usr/local/lib/cyana/lib/cyana.lib" read, 50 residue types. - init: read seq at3g01050.seq Sequence file "at3g01050.seq" read, 117 residues. - candid: read cor cycle2.cor DG coordinate file "cycle2.cor" read, 20 conformers. - candid: read upl cycle2.upl Distance constraint file "cycle2.upl" read, 1410 upper limits, 4662 assignments. - candid:loadlists: read prot at3g01050_final.prot unknown=warn Chemical shift list "at3g01050_final.prot" read, 1178 chemical shifts. - candid:loadlists: read peaks c13no_35.peaks *** WARNING: Assignment of peak 363 not found in chemical shift list. *** WARNING: Assignment of peak 1473 not found in chemical shift list. *** WARNING: Assignment of peak 1767 not found in chemical shift list. *** WARNING: Assignment of peak 2546 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 4215 not found in chemical shift list. *** WARNING: Assignment of peak 4217 not found in chemical shift list. *** WARNING: Assignment of peak 4250 not found in chemical shift list. *** WARNING: Assignment of peak 4252 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 4252. *** WARNING: Assignment of peak 4253 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 4253. *** WARNING: Assignment of peak 4257 not found in chemical shift list. Peak list "c13no_35.peaks" read, 2189 peaks, 1579 assignments. - candid:loadlists: read prot at3g01050_final.prot unknown=warn append Chemical shift list "at3g01050_final.prot" read, 1178 chemical shifts. - candid:loadlists: read peaks c13no_ar_35.peaks append Peak list "c13no_ar_35.peaks" read, 221 peaks, 102 assignments. - candid:loadlists: read prot at3g01050_final.prot unknown=warn append Chemical shift list "at3g01050_final.prot" read, 1178 chemical shifts. - candid:loadlists: read peaks n15no_35.peaks append *** WARNING: Assignment of peak 400 not found in chemical shift list. *** WARNING: Assignment of peak 491 not found in chemical shift list. *** WARNING: Assignment of peak 783 not found in chemical shift list. *** WARNING: Assignment of peak 1004 not found in chemical shift list. *** WARNING: Assignment of peak 1007 not found in chemical shift list. *** WARNING: Assignment of peak 1127 not found in chemical shift list. *** WARNING: Assignment of peak 1140 not found in chemical shift list. *** WARNING: Assignment of peak 1215 not found in chemical shift list. *** WARNING: Assignment of peak 1218 not found in chemical shift list. *** WARNING: Assignment of peak 1219 not found in chemical shift list. *** WARNING: Assignment of peak 1220 not found in chemical shift list. *** WARNING: Assignment of peak 1221 not found in chemical shift list. *** WARNING: Assignment of peak 1222 not found in chemical shift list. *** WARNING: Assignment of peak 1223 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. Peak list "n15no_35.peaks" read, 1169 peaks, 783 assignments. - candid:loadlists: peaks set volume=abs(volume) Volume of 3579 peaks set. - candid:loadlists: peaks select none 0 of 3579 peaks, 0 of 3579 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 3579 peaks deleted. - candid:loadlists: peaks select "! *, *" 3579 of 3579 peaks, 3579 of 3579 assignments selected. - candid: assign gamma=0.5 ambiguity=20 support=0.02..20.0 transposed=10.0 observ able=10.0 structure=0.75 smooth=1.0 volume=0.005 rsupport=0.5 tsupport=0.75 quality=0.2 Peaks: selected : 2189 with diagonal assignment : 298 without assignment possibility : 282 with one assignment possibility : 79 with multiple assignment possibilities : 1530 with given assignment possibilities : 0 with unique volume contribution : 972 with multiple volume contributions : 637 eliminated by violation filter : 0 Peaks: selected : 2189 without assignment : 447 with assignment : 1742 with unique assignment : 1119 with multiple assignment : 623 with reference assignment : 1579 with identical reference assignment : 981 with compatible reference assignment : 472 with incompatible reference assignment : 77 with additional reference assignment : 49 with additional assignment : 212 Atoms with eliminated volume contribution > 2.5: HB3 HIS+ 14 3.0 HA ASN 15 4.0 HG2 GLN 16 3.0 HG3 GLN 16 4.0 HA LEU 17 2.8 HB3 PRO 31 3.2 QB ALA 33 5.0 QG2 VAL 47 3.0 HB3 SER 49 3.5 HB3 ASN 76 3.0 QD2 LEU 90 3.0 HA ALA 93 3.0 QD1 ILE 100 3.0 QG2 THR 106 2.6 HG2 PRO 112 3.6 HG3 LYS+ 113 6.8 HD2 PRO 116 3.7 QG2 VAL 125 7.0 Peaks: selected : 221 with diagonal assignment : 14 without assignment possibility : 109 with one assignment possibility : 20 with multiple assignment possibilities : 78 with given assignment possibilities : 0 with unique volume contribution : 68 with multiple volume contributions : 30 eliminated by violation filter : 0 Peaks: selected : 221 without assignment : 115 with assignment : 106 with unique assignment : 79 with multiple assignment : 27 with reference assignment : 101 with identical reference assignment : 74 with compatible reference assignment : 24 with incompatible reference assignment : 1 with additional reference assignment : 2 with additional assignment : 7 Atoms with eliminated volume contribution > 2.5: Peaks: selected : 1169 with diagonal assignment : 122 without assignment possibility : 199 with one assignment possibility : 51 with multiple assignment possibilities : 797 with given assignment possibilities : 0 with unique volume contribution : 526 with multiple volume contributions : 322 eliminated by violation filter : 0 Peaks: selected : 1169 without assignment : 292 with assignment : 877 with unique assignment : 608 with multiple assignment : 269 with reference assignment : 783 with identical reference assignment : 534 with compatible reference assignment : 187 with incompatible reference assignment : 38 with additional reference assignment : 24 with additional assignment : 118 Atoms with eliminated volume contribution > 2.5: HN ALA 11 3.0 HN GLU- 12 3.7 HA ASN 15 4.5 HD22 ASN 15 4.0 HA ILE 19 3.0 HN LYS+ 20 3.0 HA LEU 23 2.8 HN SER 27 4.0 HE3 LYS+ 32 2.7 HD21 ASN 89 3.0 HN LEU 90 3.0 HN LYS+ 110 3.0 HN LYS+ 113 3.0 HN LYS+ 117 5.0 - candid: peaks select " ** list=1" 2189 of 3579 peaks, 3259 of 5090 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 5.22E+06 set for 2131 atoms. - candid: peaks select " ** list=2" 221 of 3579 peaks, 269 of 5090 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 5.52E+06 set for 2131 atoms. - candid: peaks select " ** list=3" 1169 of 3579 peaks, 1562 of 5090 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 1.37E+07 set for 2131 atoms. - candid: peaks unassign ** Assignment of 5090 peaks deleted. - candid: peaks select ** 3579 of 3579 peaks, 3579 of 3579 assignments selected. - candid: peaks select " ** list=1" 2189 of 3579 peaks, 3101 of 4864 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 4.09E+06 set for 2131 atoms. - candid: peaks calibrate " ** list=1" 1380 upper limits added, 22/0 at lower/upper bound, average 3.50 A. - candid: write upl c13no_35-cycle3.upl Distance constraint file "c13no_35-cycle3.upl" written, 1380 upper limits, 2093 assignments. - candid: caltab Distance constraints: -2.99 A: 278 20.1% 3.00-3.99 A: 833 60.4% 4.00-4.99 A: 268 19.4% 5.00-5.99 A: 1 0.1% 6.00- A: 0 0.0% All: 1380 100.0% - candid: peaks select " ** list=2" 221 of 3579 peaks, 266 of 4864 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 5.16E+06 set for 2131 atoms. - candid: peaks calibrate " ** list=2" 89 upper limits added, 0/1 at lower/upper bound, average 3.84 A. - candid: write upl c13no_ar_35-cycle3.upl Distance constraint file "c13no_ar_35-cycle3.upl" written, 89 upper limits, 134 assignments. - candid: caltab Distance constraints: -2.99 A: 3 3.4% 3.00-3.99 A: 49 55.1% 4.00-4.99 A: 36 40.4% 5.00-5.99 A: 1 1.1% 6.00- A: 0 0.0% All: 89 100.0% - candid: peaks select " ** list=3" 1169 of 3579 peaks, 1497 of 4864 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 1.07E+07 set for 2131 atoms. - candid: peaks calibrate " ** list=3" 715 upper limits added, 0/1 at lower/upper bound, average 4.06 A. - candid: write upl n15no_35-cycle3.upl Distance constraint file "n15no_35-cycle3.upl" written, 715 upper limits, 1017 assignments. - candid: caltab Distance constraints: -2.99 A: 13 1.8% 3.00-3.99 A: 308 43.1% 4.00-4.99 A: 376 52.6% 5.00-5.99 A: 18 2.5% 6.00- A: 0 0.0% All: 715 100.0% - candid: distance delete 1017 distance constraints deleted. - candid: read upl c13no_35-cycle3.upl append Distance constraint file "c13no_35-cycle3.upl" read, 1380 upper limits, 2093 assignments. - candid: read upl c13no_ar_35-cycle3.upl append Distance constraint file "c13no_ar_35-cycle3.upl" read, 89 upper limits, 134 assignments. - candid: distance unique 212 duplicate distance constraints deleted. - candid: read upl n15no_35-cycle3.upl append Distance constraint file "n15no_35-cycle3.upl" read, 715 upper limits, 1017 assignments. - candid: distance unique 241 duplicate distance constraints deleted. - candid: distance multiple 464 distance constraints deleted. - candid: write upl cycle3.upl Distance constraint file "cycle3.upl" written, 1267 upper limits, 2138 assignments. - candid: caltab Distance constraints: -2.99 A: 128 10.1% 3.00-3.99 A: 702 55.4% 4.00-4.99 A: 424 33.5% 5.00-5.99 A: 13 1.0% 6.00- A: 0 0.0% All: 1267 100.0% - CANDID:ANNEAL: ./init - init: read lib /usr/local/lib/cyana/lib/cyana.lib Library file "/usr/local/lib/cyana/lib/cyana.lib" read, 50 residue types. - init: read seq at3g01050.seq Sequence file "at3g01050.seq" read, 117 residues. - CANDID:ANNEAL: read upl cycle3.upl Distance constraint file "cycle3.upl" read, 1267 upper limits, 2138 assignments. - CANDID:ANNEAL: read aco at3g01050.aco Angle constraint file "at3g01050.aco" read, 120 constraints for 120 angles. - CANDID:ANNEAL: calc_all structures=n steps=10000 100 structures selected. 100 random structures created (seed 5671). Structure annealed in 53 s, f = 77.8881. Structure annealed in 53 s, f = 65.6347. Structure annealed in 53 s, f = 77.5571. Structure annealed in 53 s, f = 68.7127. Structure annealed in 55 s, f = 66.8156. Structure annealed in 54 s, f = 108.362. Structure annealed in 54 s, f = 68.0542. Structure annealed in 54 s, f = 60.6555. Structure annealed in 53 s, f = 86.6725. Structure annealed in 52 s, f = 66.4881. Structure annealed in 52 s, f = 60.7560. Structure annealed in 54 s, f = 70.3654. Structure annealed in 54 s, f = 65.8915. Structure annealed in 54 s, f = 61.5212. Structure annealed in 55 s, f = 99.3774. Structure annealed in 55 s, f = 69.8089. Structure annealed in 54 s, f = 68.1640. Structure annealed in 55 s, f = 61.1972. Structure annealed in 55 s, f = 57.5083. Structure annealed in 55 s, f = 59.8068. Structure annealed in 53 s, f = 64.5028. Structure annealed in 53 s, f = 62.9646. Structure annealed in 53 s, f = 73.8128. Structure annealed in 53 s, f = 61.5616. Structure annealed in 54 s, f = 61.4478. Structure annealed in 53 s, f = 61.2131. Structure annealed in 54 s, f = 68.8479. Structure annealed in 53 s, f = 61.7271. Structure annealed in 54 s, f = 92.8714. Structure annealed in 54 s, f = 67.6526. Structure annealed in 54 s, f = 73.6400. Structure annealed in 55 s, f = 69.5415. Structure annealed in 55 s, f = 61.5423. Structure annealed in 53 s, f = 70.8199. Structure annealed in 54 s, f = 64.7837. Structure annealed in 55 s, f = 65.9465. Structure annealed in 55 s, f = 66.0185. Structure annealed in 55 s, f = 55.8172. Structure annealed in 55 s, f = 93.7928. Structure annealed in 53 s, f = 62.0640. Structure annealed in 54 s, f = 64.9981. Structure annealed in 55 s, f = 100.214. Structure annealed in 52 s, f = 66.1769. Structure annealed in 54 s, f = 79.3723. Structure annealed in 55 s, f = 71.5570. Structure annealed in 53 s, f = 57.3731. Structure annealed in 55 s, f = 64.1936. Structure annealed in 55 s, f = 63.6102. Structure annealed in 52 s, f = 68.4105. Structure annealed in 53 s, f = 65.9373. Structure annealed in 54 s, f = 56.6404. Structure annealed in 54 s, f = 70.8562. Structure annealed in 55 s, f = 96.7958. Structure annealed in 54 s, f = 96.3863. Structure annealed in 52 s, f = 61.0134. Structure annealed in 52 s, f = 64.9034. Structure annealed in 54 s, f = 69.2847. Structure annealed in 54 s, f = 61.9749. Structure annealed in 53 s, f = 72.9850. Structure annealed in 56 s, f = 116.032. Structure annealed in 54 s, f = 71.6170. Structure annealed in 55 s, f = 66.5870. Structure annealed in 55 s, f = 69.9839. Structure annealed in 53 s, f = 67.7467. Structure annealed in 54 s, f = 73.1544. Structure annealed in 54 s, f = 60.9034. Structure annealed in 54 s, f = 62.2609. Structure annealed in 55 s, f = 64.7545. Structure annealed in 53 s, f = 68.0349. Structure annealed in 54 s, f = 110.015. Structure annealed in 54 s, f = 64.6007. Structure annealed in 54 s, f = 60.8753. Structure annealed in 53 s, f = 63.2137. Structure annealed in 53 s, f = 66.5895. Structure annealed in 54 s, f = 73.7589. Structure annealed in 53 s, f = 72.3618. Structure annealed in 54 s, f = 83.0120. Structure annealed in 53 s, f = 72.0187. Structure annealed in 53 s, f = 68.3939. Structure annealed in 55 s, f = 62.1721. Structure annealed in 53 s, f = 62.7372. Structure annealed in 56 s, f = 73.3959. Structure annealed in 54 s, f = 103.262. Structure annealed in 53 s, f = 68.4682. Structure annealed in 54 s, f = 105.403. Structure annealed in 55 s, f = 60.8131. Structure annealed in 55 s, f = 99.4451. Structure annealed in 56 s, f = 57.1643. Structure annealed in 53 s, f = 94.3034. Structure annealed in 52 s, f = 76.5510. Structure annealed in 54 s, f = 61.0149. Structure annealed in 53 s, f = 66.3652. Structure annealed in 55 s, f = 52.4383. Structure annealed in 55 s, f = 84.7257. Structure annealed in 52 s, f = 66.3156. Structure annealed in 54 s, f = 80.8751. Structure annealed in 54 s, f = 63.9922. Structure annealed in 53 s, f = 61.8394. Structure annealed in 54 s, f = 109.253. Structure annealed in 53 s, f = 62.9284. 100 structures finished in 1352 s (13 s/structure). - CANDID:ANNEAL: overview cycle3 structures=20 cor 20 structures selected. Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 52.44 31 74.2 1.47 23 28.6 0.48 23 401.5 30.79 2 55.82 32 77.0 1.11 30 29.1 0.53 23 402.5 45.78 3 56.64 27 78.4 1.56 33 31.6 0.49 25 407.3 28.41 4 57.16 40 81.5 1.34 27 32.9 0.47 25 358.2 31.10 5 57.37 32 79.7 1.48 33 32.5 0.47 22 320.6 28.86 6 57.51 32 80.1 1.46 32 33.9 0.46 26 377.1 31.52 7 59.81 32 83.2 1.51 30 31.4 0.47 25 388.1 23.94 8 60.66 31 83.4 1.53 26 30.9 0.53 26 379.5 36.82 9 60.76 42 86.5 1.47 37 33.8 0.47 27 407.9 30.62 10 60.81 32 83.1 1.31 34 33.9 0.49 28 391.5 43.71 11 60.86 30 79.2 1.49 33 34.6 0.45 24 372.8 39.87 12 60.90 38 84.3 1.72 26 31.8 0.59 28 386.1 30.12 13 61.01 34 82.8 1.46 33 32.8 0.45 26 358.5 25.73 14 61.01 38 79.3 1.43 47 35.7 0.47 29 370.3 26.60 15 61.20 35 83.1 1.45 22 29.3 0.46 29 438.9 52.32 16 61.21 35 79.7 1.51 31 32.4 0.49 21 431.0 45.65 17 61.45 35 83.9 1.47 38 38.5 0.52 24 357.8 30.57 18 61.52 41 81.8 1.51 33 32.6 0.57 30 425.1 45.53 19 61.54 36 86.4 1.64 29 33.9 0.52 29 404.3 33.10 20 61.56 31 86.4 1.44 36 35.8 0.45 24 364.2 30.82 Ave 59.56 34 81.7 1.47 32 32.8 0.49 26 387.2 34.59 +/- 2.46 4 3.2 0.12 5 2.3 0.04 2 28.1 7.84 Min 52.44 27 74.2 1.11 22 28.6 0.45 21 320.6 23.94 Max 61.56 42 86.5 1.72 47 38.5 0.59 30 438.9 52.32 Overview file "cycle3.ovw" written. DG coordinate file "cycle3.cor" written, 20 conformers. =================== CANDID cycle 4 =================== - candid: ./init - init: read lib /usr/local/lib/cyana/lib/cyana.lib Library file "/usr/local/lib/cyana/lib/cyana.lib" read, 50 residue types. - init: read seq at3g01050.seq Sequence file "at3g01050.seq" read, 117 residues. - candid: read cor cycle3.cor DG coordinate file "cycle3.cor" read, 20 conformers. - candid: read upl cycle3.upl Distance constraint file "cycle3.upl" read, 1267 upper limits, 2138 assignments. - candid:loadlists: read prot at3g01050_final.prot unknown=warn Chemical shift list "at3g01050_final.prot" read, 1178 chemical shifts. - candid:loadlists: read peaks c13no_35.peaks *** WARNING: Assignment of peak 363 not found in chemical shift list. *** WARNING: Assignment of peak 1473 not found in chemical shift list. *** WARNING: Assignment of peak 1767 not found in chemical shift list. *** WARNING: Assignment of peak 2546 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 4215 not found in chemical shift list. *** WARNING: Assignment of peak 4217 not found in chemical shift list. *** WARNING: Assignment of peak 4250 not found in chemical shift list. *** WARNING: Assignment of peak 4252 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 4252. *** WARNING: Assignment of peak 4253 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 4253. *** WARNING: Assignment of peak 4257 not found in chemical shift list. Peak list "c13no_35.peaks" read, 2189 peaks, 1579 assignments. - candid:loadlists: read prot at3g01050_final.prot unknown=warn append Chemical shift list "at3g01050_final.prot" read, 1178 chemical shifts. - candid:loadlists: read peaks c13no_ar_35.peaks append Peak list "c13no_ar_35.peaks" read, 221 peaks, 102 assignments. - candid:loadlists: read prot at3g01050_final.prot unknown=warn append Chemical shift list "at3g01050_final.prot" read, 1178 chemical shifts. - candid:loadlists: read peaks n15no_35.peaks append *** WARNING: Assignment of peak 400 not found in chemical shift list. *** WARNING: Assignment of peak 491 not found in chemical shift list. *** WARNING: Assignment of peak 783 not found in chemical shift list. *** WARNING: Assignment of peak 1004 not found in chemical shift list. *** WARNING: Assignment of peak 1007 not found in chemical shift list. *** WARNING: Assignment of peak 1127 not found in chemical shift list. *** WARNING: Assignment of peak 1140 not found in chemical shift list. *** WARNING: Assignment of peak 1215 not found in chemical shift list. *** WARNING: Assignment of peak 1218 not found in chemical shift list. *** WARNING: Assignment of peak 1219 not found in chemical shift list. *** WARNING: Assignment of peak 1220 not found in chemical shift list. *** WARNING: Assignment of peak 1221 not found in chemical shift list. *** WARNING: Assignment of peak 1222 not found in chemical shift list. *** WARNING: Assignment of peak 1223 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. Peak list "n15no_35.peaks" read, 1169 peaks, 783 assignments. - candid:loadlists: peaks set volume=abs(volume) Volume of 3579 peaks set. - candid:loadlists: peaks select none 0 of 3579 peaks, 0 of 3579 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 3579 peaks deleted. - candid:loadlists: peaks select "! *, *" 3579 of 3579 peaks, 3579 of 3579 assignments selected. - candid: assign gamma=0.5 ambiguity=20 support=0.02..20.0 transposed=10.0 observ able=1.0 structure=0.4 smooth=1.0 volume=0.01 rsupport=0.5 tsupport=0.75 qu ality=0.2 Peaks: selected : 2189 with diagonal assignment : 298 without assignment possibility : 282 with one assignment possibility : 79 with multiple assignment possibilities : 1530 with given assignment possibilities : 0 with unique volume contribution : 1047 with multiple volume contributions : 562 eliminated by violation filter : 0 Peaks: selected : 2189 without assignment : 449 with assignment : 1740 with unique assignment : 1181 with multiple assignment : 559 with reference assignment : 1579 with identical reference assignment : 1010 with compatible reference assignment : 430 with incompatible reference assignment : 87 with additional reference assignment : 52 with additional assignment : 213 Atoms with eliminated volume contribution > 2.5: HB3 HIS+ 14 3.0 HA ASN 15 3.9 HG2 GLN 16 3.0 HG3 GLN 16 4.0 QD1 LEU 17 3.1 HB2 PHE 21 3.0 QD1 LEU 23 3.1 HA ILE 29 2.5 QB ALA 33 5.0 QG2 VAL 47 3.0 HB3 SER 49 3.0 HB3 LYS+ 63 2.9 HB3 ASN 76 3.0 QG2 VAL 87 2.7 QG1 VAL 99 4.0 HG2 PRO 112 3.4 HG3 LYS+ 113 9.3 QG2 VAL 125 7.0 Peaks: selected : 221 with diagonal assignment : 14 without assignment possibility : 109 with one assignment possibility : 20 with multiple assignment possibilities : 78 with given assignment possibilities : 0 with unique volume contribution : 73 with multiple volume contributions : 25 eliminated by violation filter : 0 Peaks: selected : 221 without assignment : 114 with assignment : 107 with unique assignment : 84 with multiple assignment : 23 with reference assignment : 101 with identical reference assignment : 79 with compatible reference assignment : 20 with incompatible reference assignment : 1 with additional reference assignment : 1 with additional assignment : 7 Atoms with eliminated volume contribution > 2.5: Peaks: selected : 1169 with diagonal assignment : 122 without assignment possibility : 199 with one assignment possibility : 51 with multiple assignment possibilities : 797 with given assignment possibilities : 0 with unique volume contribution : 539 with multiple volume contributions : 309 eliminated by violation filter : 0 Peaks: selected : 1169 without assignment : 289 with assignment : 880 with unique assignment : 617 with multiple assignment : 263 with reference assignment : 783 with identical reference assignment : 536 with compatible reference assignment : 183 with incompatible reference assignment : 42 with additional reference assignment : 22 with additional assignment : 119 Atoms with eliminated volume contribution > 2.5: HN ALA 11 4.0 HA ASN 15 4.1 HA ILE 19 3.0 HN LYS+ 20 3.0 HN SER 27 5.0 HE3 LYS+ 32 2.7 HN GLU- 75 2.7 HN LYS+ 110 3.0 HN LYS+ 117 6.0 - candid: peaks select " ** list=1" 2189 of 3579 peaks, 3093 of 4871 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 4.31E+06 set for 2131 atoms. - candid: peaks select " ** list=2" 221 of 3579 peaks, 259 of 4871 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 4.69E+06 set for 2131 atoms. - candid: peaks select " ** list=3" 1169 of 3579 peaks, 1519 of 4871 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 1.19E+07 set for 2131 atoms. - candid: peaks unassign ** Assignment of 4871 peaks deleted. - candid: peaks select ** 3579 of 3579 peaks, 3579 of 3579 assignments selected. - candid: peaks select " ** list=1" 2189 of 3579 peaks, 2966 of 4661 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 3.33E+06 set for 2131 atoms. - candid: peaks calibrate " ** list=1" 1350 upper limits added, 29/0 at lower/upper bound, average 3.39 A. - candid: write upl c13no_35-cycle4.upl Distance constraint file "c13no_35-cycle4.upl" written, 1350 upper limits, 1928 assignments. - candid: caltab Distance constraints: -2.99 A: 336 24.9% 3.00-3.99 A: 848 62.8% 4.00-4.99 A: 166 12.3% 5.00-5.99 A: 0 0.0% 6.00- A: 0 0.0% All: 1350 100.0% - candid: peaks select " ** list=2" 221 of 3579 peaks, 255 of 4661 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 4.76E+06 set for 2131 atoms. - candid: peaks calibrate " ** list=2" 90 upper limits added, 0/1 at lower/upper bound, average 3.79 A. - candid: write upl c13no_ar_35-cycle4.upl Distance constraint file "c13no_ar_35-cycle4.upl" written, 90 upper limits, 124 assignments. - candid: caltab Distance constraints: -2.99 A: 6 6.7% 3.00-3.99 A: 51 56.7% 4.00-4.99 A: 32 35.6% 5.00-5.99 A: 1 1.1% 6.00- A: 0 0.0% All: 90 100.0% - candid: peaks select " ** list=3" 1169 of 3579 peaks, 1440 of 4661 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 9.77E+06 set for 2131 atoms. - candid: peaks calibrate " ** list=3" 703 upper limits added, 1/0 at lower/upper bound, average 3.99 A. - candid: write upl n15no_35-cycle4.upl Distance constraint file "n15no_35-cycle4.upl" written, 703 upper limits, 948 assignments. - candid: caltab Distance constraints: -2.99 A: 15 2.1% 3.00-3.99 A: 328 46.7% 4.00-4.99 A: 351 49.9% 5.00-5.99 A: 9 1.3% 6.00- A: 0 0.0% All: 703 100.0% - candid: distance delete 948 distance constraints deleted. - candid: read upl c13no_35-cycle4.upl append Distance constraint file "c13no_35-cycle4.upl" read, 1350 upper limits, 1928 assignments. - candid: read upl c13no_ar_35-cycle4.upl append Distance constraint file "c13no_ar_35-cycle4.upl" read, 90 upper limits, 124 assignments. - candid: distance unique 232 duplicate distance constraints deleted. - candid: read upl n15no_35-cycle4.upl append Distance constraint file "n15no_35-cycle4.upl" read, 703 upper limits, 948 assignments. - candid: distance unique 242 duplicate distance constraints deleted. - candid: distance multiple 440 distance constraints deleted. - candid: write upl cycle4.upl Distance constraint file "cycle4.upl" written, 1229 upper limits, 1900 assignments. - candid: caltab Distance constraints: -2.99 A: 164 13.3% 3.00-3.99 A: 732 59.6% 4.00-4.99 A: 328 26.7% 5.00-5.99 A: 5 0.4% 6.00- A: 0 0.0% All: 1229 100.0% - CANDID:ANNEAL: ./init - init: read lib /usr/local/lib/cyana/lib/cyana.lib Library file "/usr/local/lib/cyana/lib/cyana.lib" read, 50 residue types. - init: read seq at3g01050.seq Sequence file "at3g01050.seq" read, 117 residues. - CANDID:ANNEAL: read upl cycle4.upl Distance constraint file "cycle4.upl" read, 1229 upper limits, 1900 assignments. - CANDID:ANNEAL: read aco at3g01050.aco Angle constraint file "at3g01050.aco" read, 120 constraints for 120 angles. - CANDID:ANNEAL: calc_all structures=n steps=10000 100 structures selected. 100 random structures created (seed 5671). Structure annealed in 51 s, f = 46.7331. Structure annealed in 51 s, f = 51.0361. Structure annealed in 50 s, f = 44.6723. Structure annealed in 51 s, f = 55.0206. Structure annealed in 51 s, f = 51.4840. Structure annealed in 52 s, f = 44.0649. Structure annealed in 51 s, f = 48.6530. Structure annealed in 51 s, f = 49.9687. Structure annealed in 52 s, f = 38.6763. Structure annealed in 50 s, f = 40.5559. Structure annealed in 51 s, f = 52.9289. Structure annealed in 52 s, f = 42.5567. Structure annealed in 51 s, f = 54.0492. Structure annealed in 51 s, f = 43.7825. Structure annealed in 51 s, f = 52.0913. Structure annealed in 50 s, f = 61.1879. Structure annealed in 51 s, f = 43.2909. Structure annealed in 50 s, f = 45.7768. Structure annealed in 50 s, f = 44.7213. Structure annealed in 50 s, f = 48.9579. Structure annealed in 50 s, f = 44.3567. Structure annealed in 52 s, f = 47.6972. Structure annealed in 51 s, f = 51.3521. Structure annealed in 53 s, f = 50.6317. Structure annealed in 51 s, f = 47.0458. Structure annealed in 50 s, f = 50.2326. Structure annealed in 51 s, f = 48.3927. Structure annealed in 52 s, f = 44.7863. Structure annealed in 52 s, f = 53.4714. Structure annealed in 51 s, f = 52.4459. Structure annealed in 51 s, f = 53.1484. Structure annealed in 50 s, f = 75.6176. Structure annealed in 50 s, f = 58.7013. Structure annealed in 53 s, f = 51.1836. Structure annealed in 50 s, f = 43.0090. Structure annealed in 51 s, f = 51.6662. Structure annealed in 51 s, f = 62.2860. Structure annealed in 50 s, f = 53.9524. Structure annealed in 52 s, f = 43.7972. Structure annealed in 52 s, f = 45.0545. Structure annealed in 53 s, f = 57.6054. Structure annealed in 50 s, f = 40.7256. Structure annealed in 51 s, f = 47.4282. Structure annealed in 51 s, f = 44.3924. Structure annealed in 52 s, f = 47.3461. Structure annealed in 51 s, f = 45.7908. Structure annealed in 51 s, f = 46.4274. Structure annealed in 51 s, f = 43.5087. Structure annealed in 51 s, f = 45.8348. Structure annealed in 51 s, f = 44.9661. Structure annealed in 50 s, f = 44.2450. Structure annealed in 51 s, f = 41.3316. Structure annealed in 52 s, f = 42.5725. Structure annealed in 52 s, f = 37.6072. Structure annealed in 51 s, f = 45.8372. Structure annealed in 51 s, f = 53.4882. Structure annealed in 50 s, f = 42.1622. Structure annealed in 51 s, f = 46.4627. Structure annealed in 52 s, f = 50.6931. Structure annealed in 51 s, f = 46.1654. Structure annealed in 51 s, f = 53.8008. Structure annealed in 51 s, f = 47.8854. Structure annealed in 51 s, f = 48.3407. Structure annealed in 51 s, f = 40.1920. Structure annealed in 52 s, f = 43.7935. Structure annealed in 52 s, f = 49.6245. Structure annealed in 50 s, f = 52.2497. Structure annealed in 52 s, f = 48.9036. Structure annealed in 52 s, f = 45.5099. Structure annealed in 51 s, f = 47.0536. Structure annealed in 50 s, f = 44.5034. Structure annealed in 51 s, f = 40.3459. Structure annealed in 52 s, f = 44.7035. Structure annealed in 52 s, f = 45.8111. Structure annealed in 52 s, f = 52.0608. Structure annealed in 51 s, f = 43.5605. Structure annealed in 50 s, f = 43.0992. Structure annealed in 50 s, f = 54.9509. Structure annealed in 50 s, f = 44.5446. Structure annealed in 50 s, f = 44.2857. Structure annealed in 50 s, f = 38.8822. Structure annealed in 51 s, f = 42.7918. Structure annealed in 51 s, f = 67.4123. Structure annealed in 51 s, f = 43.5164. Structure annealed in 54 s, f = 52.8847. Structure annealed in 51 s, f = 44.5820. Structure annealed in 50 s, f = 42.4442. Structure annealed in 51 s, f = 39.4478. Structure annealed in 50 s, f = 41.6662. Structure annealed in 49 s, f = 48.2896. Structure annealed in 50 s, f = 47.9257. Structure annealed in 50 s, f = 50.9990. Structure annealed in 52 s, f = 44.9866. Structure annealed in 51 s, f = 37.6663. Structure annealed in 52 s, f = 70.6827. Structure annealed in 53 s, f = 43.8044. Structure annealed in 52 s, f = 64.3743. Structure annealed in 52 s, f = 40.1809. Structure annealed in 50 s, f = 42.9223. Structure annealed in 50 s, f = 49.4771. 100 structures finished in 1281 s (12 s/structure). - CANDID:ANNEAL: overview cycle4 structures=20 cor 20 structures selected. Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 37.61 78 67.0 1.05 23 28.0 0.54 26 283.9 14.17 2 37.67 85 66.9 1.10 27 27.8 0.62 20 279.6 17.92 3 38.68 82 68.8 1.09 17 24.5 0.41 27 314.9 22.75 4 38.88 81 65.4 1.46 25 27.0 0.50 22 315.4 19.24 5 39.45 86 67.4 1.07 21 27.6 0.57 25 301.5 15.98 6 40.18 83 66.1 1.46 26 28.7 0.38 26 317.4 16.87 7 40.19 80 66.6 1.10 22 28.6 0.52 23 300.2 16.89 8 40.35 92 70.7 1.14 21 28.6 0.52 25 314.9 15.12 9 40.56 84 69.4 1.26 14 25.9 0.43 22 324.5 23.09 10 40.73 91 69.2 0.99 28 27.3 0.54 24 314.8 15.05 11 41.33 84 69.7 1.05 31 30.2 0.54 21 279.5 18.52 12 41.67 85 69.5 0.99 22 27.9 0.41 27 321.5 18.61 13 42.16 93 69.3 1.12 21 28.0 0.60 22 300.3 28.64 14 42.44 95 73.1 1.24 16 26.2 0.39 24 327.0 21.98 15 42.56 93 72.9 0.95 25 29.5 0.56 30 350.7 18.21 16 42.57 79 69.0 1.39 23 27.4 0.52 23 306.9 26.83 17 42.79 91 72.5 1.03 22 29.1 0.46 28 334.8 22.57 18 42.92 80 66.8 1.34 22 30.2 0.50 24 318.1 25.68 19 43.01 101 75.4 1.26 25 25.7 0.39 27 336.5 17.23 20 43.10 86 67.2 1.25 24 28.4 0.44 23 312.6 27.44 Ave 40.94 86 69.1 1.17 23 27.8 0.49 24 312.8 20.14 +/- 1.75 6 2.6 0.15 4 1.4 0.07 2 18.0 4.32 Min 37.61 78 65.4 0.95 14 24.5 0.38 20 279.5 14.17 Max 43.10 101 75.4 1.46 31 30.2 0.62 30 350.7 28.64 Overview file "cycle4.ovw" written. DG coordinate file "cycle4.cor" written, 20 conformers. =================== CANDID cycle 5 =================== - candid: ./init - init: read lib /usr/local/lib/cyana/lib/cyana.lib Library file "/usr/local/lib/cyana/lib/cyana.lib" read, 50 residue types. - init: read seq at3g01050.seq Sequence file "at3g01050.seq" read, 117 residues. - candid: read cor cycle4.cor DG coordinate file "cycle4.cor" read, 20 conformers. - candid: read upl cycle4.upl Distance constraint file "cycle4.upl" read, 1229 upper limits, 1900 assignments. - candid:loadlists: read prot at3g01050_final.prot unknown=warn Chemical shift list "at3g01050_final.prot" read, 1178 chemical shifts. - candid:loadlists: read peaks c13no_35.peaks *** WARNING: Assignment of peak 363 not found in chemical shift list. *** WARNING: Assignment of peak 1473 not found in chemical shift list. *** WARNING: Assignment of peak 1767 not found in chemical shift list. *** WARNING: Assignment of peak 2546 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 4215 not found in chemical shift list. *** WARNING: Assignment of peak 4217 not found in chemical shift list. *** WARNING: Assignment of peak 4250 not found in chemical shift list. *** WARNING: Assignment of peak 4252 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 4252. *** WARNING: Assignment of peak 4253 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 4253. *** WARNING: Assignment of peak 4257 not found in chemical shift list. Peak list "c13no_35.peaks" read, 2189 peaks, 1579 assignments. - candid:loadlists: read prot at3g01050_final.prot unknown=warn append Chemical shift list "at3g01050_final.prot" read, 1178 chemical shifts. - candid:loadlists: read peaks c13no_ar_35.peaks append Peak list "c13no_ar_35.peaks" read, 221 peaks, 102 assignments. - candid:loadlists: read prot at3g01050_final.prot unknown=warn append Chemical shift list "at3g01050_final.prot" read, 1178 chemical shifts. - candid:loadlists: read peaks n15no_35.peaks append *** WARNING: Assignment of peak 400 not found in chemical shift list. *** WARNING: Assignment of peak 491 not found in chemical shift list. *** WARNING: Assignment of peak 783 not found in chemical shift list. *** WARNING: Assignment of peak 1004 not found in chemical shift list. *** WARNING: Assignment of peak 1007 not found in chemical shift list. *** WARNING: Assignment of peak 1127 not found in chemical shift list. *** WARNING: Assignment of peak 1140 not found in chemical shift list. *** WARNING: Assignment of peak 1215 not found in chemical shift list. *** WARNING: Assignment of peak 1218 not found in chemical shift list. *** WARNING: Assignment of peak 1219 not found in chemical shift list. *** WARNING: Assignment of peak 1220 not found in chemical shift list. *** WARNING: Assignment of peak 1221 not found in chemical shift list. *** WARNING: Assignment of peak 1222 not found in chemical shift list. *** WARNING: Assignment of peak 1223 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. Peak list "n15no_35.peaks" read, 1169 peaks, 783 assignments. - candid:loadlists: peaks set volume=abs(volume) Volume of 3579 peaks set. - candid:loadlists: peaks select none 0 of 3579 peaks, 0 of 3579 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 3579 peaks deleted. - candid:loadlists: peaks select "! *, *" 3579 of 3579 peaks, 3579 of 3579 assignments selected. - candid: assign gamma=0.5 ambiguity=20 support=0.02..10.0 transposed=1.0 observa ble=1.0 structure=0.4 smooth=1.0 volume=0.025 rsupport=0.5 tsupport=0.75 qu ality=0.2 Peaks: selected : 2189 with diagonal assignment : 298 without assignment possibility : 282 with one assignment possibility : 79 with multiple assignment possibilities : 1530 with given assignment possibilities : 0 with unique volume contribution : 1130 with multiple volume contributions : 479 eliminated by violation filter : 0 Peaks: selected : 2189 without assignment : 451 with assignment : 1738 with unique assignment : 1242 with multiple assignment : 496 with reference assignment : 1579 with identical reference assignment : 1056 with compatible reference assignment : 376 with incompatible reference assignment : 97 with additional reference assignment : 50 with additional assignment : 209 Atoms with eliminated volume contribution > 2.5: HB3 HIS+ 14 3.0 HA ASN 15 4.9 HG2 GLN 16 3.0 HG3 GLN 16 3.9 HB2 PHE 21 3.1 QD1 LEU 23 3.1 QB ALA 33 4.9 QG2 VAL 47 3.0 QG2 ILE 48 3.3 HB3 SER 49 3.7 QG2 VAL 62 2.7 HB3 LYS+ 63 3.0 HB3 ASN 76 3.0 QG2 VAL 87 2.7 HB THR 95 2.5 QG1 VAL 99 4.0 QD1 ILE 100 3.0 HG2 PRO 112 3.3 HG3 LYS+ 113 7.2 QG2 VAL 125 6.9 HB3 MET 126 3.2 Peaks: selected : 221 with diagonal assignment : 14 without assignment possibility : 109 with one assignment possibility : 20 with multiple assignment possibilities : 78 with given assignment possibilities : 0 with unique volume contribution : 74 with multiple volume contributions : 24 eliminated by violation filter : 0 Peaks: selected : 221 without assignment : 113 with assignment : 108 with unique assignment : 86 with multiple assignment : 22 with reference assignment : 101 with identical reference assignment : 81 with compatible reference assignment : 17 with incompatible reference assignment : 3 with additional reference assignment : 0 with additional assignment : 7 Atoms with eliminated volume contribution > 2.5: Peaks: selected : 1169 with diagonal assignment : 122 without assignment possibility : 199 with one assignment possibility : 51 with multiple assignment possibilities : 797 with given assignment possibilities : 0 with unique volume contribution : 603 with multiple volume contributions : 245 eliminated by violation filter : 0 Peaks: selected : 1169 without assignment : 293 with assignment : 876 with unique assignment : 672 with multiple assignment : 204 with reference assignment : 783 with identical reference assignment : 573 with compatible reference assignment : 142 with incompatible reference assignment : 44 with additional reference assignment : 24 with additional assignment : 117 Atoms with eliminated volume contribution > 2.5: HN ALA 11 3.0 HN GLU- 12 2.5 HA ASN 15 4.1 HD22 ASN 15 3.0 HA ILE 19 3.0 HN LYS+ 20 2.9 HN SER 27 5.0 HE3 LYS+ 32 3.1 HN GLU- 75 2.8 HD21 ASN 89 3.0 HN LEU 90 3.0 HN LYS+ 110 3.0 HN LYS+ 117 6.0 - candid: peaks select " ** list=1" 2189 of 3579 peaks, 2936 of 4615 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 5.96E+06 set for 2131 atoms. - candid: peaks select " ** list=2" 221 of 3579 peaks, 254 of 4615 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 7.20E+06 set for 2131 atoms. - candid: peaks select " ** list=3" 1169 of 3579 peaks, 1425 of 4615 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 1.62E+07 set for 2131 atoms. - candid: peaks unassign ** Assignment of 4615 peaks deleted. - candid: peaks select ** 3579 of 3579 peaks, 3579 of 3579 assignments selected. - candid: peaks select " ** list=1" 2189 of 3579 peaks, 2842 of 4472 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 3.94E+06 set for 2131 atoms. - candid: peaks calibrate " ** list=1" 1342 upper limits added, 21/0 at lower/upper bound, average 3.48 A. - candid: write upl c13no_35-cycle5.upl Distance constraint file "c13no_35-cycle5.upl" written, 1342 upper limits, 1796 assignments. - candid: caltab Distance constraints: -2.99 A: 277 20.6% 3.00-3.99 A: 820 61.1% 4.00-4.99 A: 244 18.2% 5.00-5.99 A: 1 0.1% 6.00- A: 0 0.0% All: 1342 100.0% - candid: peaks select " ** list=2" 221 of 3579 peaks, 249 of 4472 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 5.42E+06 set for 2131 atoms. - candid: peaks calibrate " ** list=2" 90 upper limits added, 0/1 at lower/upper bound, average 3.87 A. - candid: write upl c13no_ar_35-cycle5.upl Distance constraint file "c13no_ar_35-cycle5.upl" written, 90 upper limits, 118 assignments. - candid: caltab Distance constraints: -2.99 A: 3 3.3% 3.00-3.99 A: 48 53.3% 4.00-4.99 A: 38 42.2% 5.00-5.99 A: 1 1.1% 6.00- A: 0 0.0% All: 90 100.0% - candid: peaks select " ** list=3" 1169 of 3579 peaks, 1381 of 4472 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 1.22E+07 set for 2131 atoms. - candid: peaks calibrate " ** list=3" 699 upper limits added, 0/1 at lower/upper bound, average 4.14 A. - candid: write upl n15no_35-cycle5.upl Distance constraint file "n15no_35-cycle5.upl" written, 699 upper limits, 885 assignments. - candid: caltab Distance constraints: -2.99 A: 10 1.4% 3.00-3.99 A: 253 36.2% 4.00-4.99 A: 412 58.9% 5.00-5.99 A: 24 3.4% 6.00- A: 0 0.0% All: 699 100.0% - candid: distance delete 885 distance constraints deleted. - candid: read upl c13no_35-cycle5.upl append Distance constraint file "c13no_35-cycle5.upl" read, 1342 upper limits, 1796 assignments. - candid: read upl c13no_ar_35-cycle5.upl append Distance constraint file "c13no_ar_35-cycle5.upl" read, 90 upper limits, 118 assignments. - candid: distance unique 234 duplicate distance constraints deleted. - candid: read upl n15no_35-cycle5.upl append Distance constraint file "n15no_35-cycle5.upl" read, 699 upper limits, 885 assignments. - candid: distance unique 266 duplicate distance constraints deleted. - candid: distance multiple 463 distance constraints deleted. - candid: write upl cycle5.upl Distance constraint file "cycle5.upl" written, 1168 upper limits, 1668 assignments. - candid: caltab Distance constraints: -2.99 A: 117 10.0% 3.00-3.99 A: 641 54.9% 4.00-4.99 A: 393 33.6% 5.00-5.99 A: 17 1.5% 6.00- A: 0 0.0% All: 1168 100.0% - CANDID:ANNEAL: ./init - init: read lib /usr/local/lib/cyana/lib/cyana.lib Library file "/usr/local/lib/cyana/lib/cyana.lib" read, 50 residue types. - init: read seq at3g01050.seq Sequence file "at3g01050.seq" read, 117 residues. - CANDID:ANNEAL: read upl cycle5.upl Distance constraint file "cycle5.upl" read, 1168 upper limits, 1668 assignments. - CANDID:ANNEAL: read aco at3g01050.aco Angle constraint file "at3g01050.aco" read, 120 constraints for 120 angles. - CANDID:ANNEAL: calc_all structures=n steps=10000 100 structures selected. 100 random structures created (seed 5671). Structure annealed in 50 s, f = 32.5262. Structure annealed in 48 s, f = 22.3187. Structure annealed in 47 s, f = 20.6330. Structure annealed in 49 s, f = 23.0666. Structure annealed in 48 s, f = 25.5042. Structure annealed in 48 s, f = 28.9842. Structure annealed in 48 s, f = 25.7622. Structure annealed in 49 s, f = 22.4875. Structure annealed in 48 s, f = 24.0341. Structure annealed in 49 s, f = 23.2292. Structure annealed in 49 s, f = 20.6629. Structure annealed in 49 s, f = 25.9530. Structure annealed in 48 s, f = 25.5455. Structure annealed in 48 s, f = 21.4120. Structure annealed in 50 s, f = 18.0730. Structure annealed in 49 s, f = 26.1703. Structure annealed in 50 s, f = 25.5820. Structure annealed in 48 s, f = 23.0098. Structure annealed in 49 s, f = 18.0948. Structure annealed in 48 s, f = 25.3608. Structure annealed in 47 s, f = 24.5407. Structure annealed in 49 s, f = 22.7834. Structure annealed in 48 s, f = 30.8159. Structure annealed in 47 s, f = 21.3273. Structure annealed in 49 s, f = 20.2052. Structure annealed in 48 s, f = 19.9014. Structure annealed in 48 s, f = 27.8327. Structure annealed in 46 s, f = 23.3216. Structure annealed in 48 s, f = 24.2351. Structure annealed in 48 s, f = 33.2805. Structure annealed in 48 s, f = 23.3420. Structure annealed in 48 s, f = 24.3053. Structure annealed in 48 s, f = 19.3288. Structure annealed in 48 s, f = 48.5063. Structure annealed in 50 s, f = 18.5665. Structure annealed in 48 s, f = 24.5323. Structure annealed in 49 s, f = 31.7572. Structure annealed in 48 s, f = 18.8859. Structure annealed in 47 s, f = 19.4993. Structure annealed in 46 s, f = 23.7691. Structure annealed in 50 s, f = 18.7003. Structure annealed in 47 s, f = 26.2156. Structure annealed in 47 s, f = 21.4113. Structure annealed in 48 s, f = 20.9267. Structure annealed in 48 s, f = 24.5874. Structure annealed in 46 s, f = 20.6611. Structure annealed in 47 s, f = 21.9920. Structure annealed in 52 s, f = 33.3547. Structure annealed in 48 s, f = 32.6618. Structure annealed in 48 s, f = 25.9036. Structure annealed in 49 s, f = 28.9661. Structure annealed in 49 s, f = 25.9372. Structure annealed in 48 s, f = 27.3682. Structure annealed in 48 s, f = 53.2513. Structure annealed in 50 s, f = 27.9753. Structure annealed in 49 s, f = 36.6013. Structure annealed in 48 s, f = 25.4037. Structure annealed in 49 s, f = 25.2762. Structure annealed in 48 s, f = 27.5430. Structure annealed in 49 s, f = 31.6302. Structure annealed in 49 s, f = 20.7489. Structure annealed in 47 s, f = 22.1639. Structure annealed in 49 s, f = 21.4627. Structure annealed in 48 s, f = 20.9662. Structure annealed in 48 s, f = 19.6553. Structure annealed in 48 s, f = 26.1987. Structure annealed in 49 s, f = 34.7982. Structure annealed in 48 s, f = 17.9109. Structure annealed in 48 s, f = 26.4138. Structure annealed in 48 s, f = 21.0610. Structure annealed in 47 s, f = 42.1554. Structure annealed in 49 s, f = 24.3446. Structure annealed in 49 s, f = 22.3601. Structure annealed in 48 s, f = 21.4518. Structure annealed in 47 s, f = 24.6298. Structure annealed in 48 s, f = 19.2307. Structure annealed in 49 s, f = 25.7755. Structure annealed in 48 s, f = 27.0094. Structure annealed in 47 s, f = 31.9217. Structure annealed in 47 s, f = 22.5042. Structure annealed in 48 s, f = 22.8472. Structure annealed in 48 s, f = 26.0794. Structure annealed in 49 s, f = 24.5074. Structure annealed in 48 s, f = 32.7060. Structure annealed in 48 s, f = 23.8480. Structure annealed in 47 s, f = 29.9654. Structure annealed in 47 s, f = 18.4160. Structure annealed in 48 s, f = 19.0308. Structure annealed in 47 s, f = 23.6758. Structure annealed in 48 s, f = 43.7351. Structure annealed in 48 s, f = 22.7371. Structure annealed in 48 s, f = 17.1199. Structure annealed in 47 s, f = 18.9528. Structure annealed in 48 s, f = 20.0951. Structure annealed in 48 s, f = 20.0325. Structure annealed in 47 s, f = 20.5426. Structure annealed in 48 s, f = 22.0755. Structure annealed in 48 s, f = 22.3253. Structure annealed in 48 s, f = 23.4641. Structure annealed in 49 s, f = 56.9071. 100 structures finished in 1215 s (12 s/structure). - CANDID:ANNEAL: overview cycle5 structures=20 cor 20 structures selected. Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 17.12 120 36.3 0.91 9 16.4 0.36 19 235.6 16.86 2 17.91 126 38.1 0.81 10 16.7 0.55 14 214.4 15.78 3 18.07 130 38.2 0.72 11 16.8 0.47 16 237.6 16.82 4 18.09 130 37.7 0.84 11 18.6 0.55 14 200.1 14.22 5 18.42 126 38.9 0.91 7 16.6 0.41 14 230.1 21.47 6 18.57 135 41.0 0.73 11 17.5 0.27 22 255.6 15.84 7 18.70 139 39.5 0.83 12 19.1 0.56 11 186.9 15.31 8 18.89 139 41.1 0.71 11 16.9 0.29 14 222.3 17.26 9 18.95 134 40.9 0.86 6 17.1 0.29 14 221.8 14.18 10 19.03 132 39.3 0.76 15 19.1 0.52 12 210.7 14.72 11 19.23 138 40.2 0.92 11 18.9 0.52 14 193.8 15.44 12 19.33 130 39.1 0.98 16 19.0 0.31 13 210.0 16.01 13 19.50 129 38.4 0.90 14 19.2 0.54 15 212.2 12.76 14 19.66 139 41.4 0.68 10 19.1 0.52 14 230.9 13.32 15 19.90 137 41.3 0.88 12 16.3 0.39 18 244.7 18.57 16 20.03 137 40.1 0.89 18 20.0 0.60 11 198.1 17.50 17 20.10 134 40.9 0.77 13 19.6 0.55 18 227.2 18.73 18 20.21 138 41.7 0.93 8 17.9 0.38 17 244.8 19.12 19 20.54 114 36.7 1.01 16 19.0 0.65 16 242.9 17.76 20 20.63 149 41.2 0.91 13 20.3 0.55 14 225.9 15.66 Ave 19.14 133 39.6 0.85 12 18.2 0.46 15 222.3 16.37 +/- 0.92 7 1.6 0.09 3 1.3 0.11 3 18.3 2.08 Min 17.12 114 36.3 0.68 6 16.3 0.27 11 186.9 12.76 Max 20.63 149 41.7 1.01 18 20.3 0.65 22 255.6 21.47 Overview file "cycle5.ovw" written. DG coordinate file "cycle5.cor" written, 20 conformers. =================== CANDID cycle 6 =================== - candid: ./init - init: read lib /usr/local/lib/cyana/lib/cyana.lib Library file "/usr/local/lib/cyana/lib/cyana.lib" read, 50 residue types. - init: read seq at3g01050.seq Sequence file "at3g01050.seq" read, 117 residues. - candid: read cor cycle5.cor DG coordinate file "cycle5.cor" read, 20 conformers. - candid: read upl cycle5.upl Distance constraint file "cycle5.upl" read, 1168 upper limits, 1668 assignments. - candid:loadlists: read prot at3g01050_final.prot unknown=warn Chemical shift list "at3g01050_final.prot" read, 1178 chemical shifts. - candid:loadlists: read peaks c13no_35.peaks *** WARNING: Assignment of peak 363 not found in chemical shift list. *** WARNING: Assignment of peak 1473 not found in chemical shift list. *** WARNING: Assignment of peak 1767 not found in chemical shift list. *** WARNING: Assignment of peak 2546 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 4215 not found in chemical shift list. *** WARNING: Assignment of peak 4217 not found in chemical shift list. *** WARNING: Assignment of peak 4250 not found in chemical shift list. *** WARNING: Assignment of peak 4252 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 4252. *** WARNING: Assignment of peak 4253 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 4253. *** WARNING: Assignment of peak 4257 not found in chemical shift list. Peak list "c13no_35.peaks" read, 2189 peaks, 1579 assignments. - candid:loadlists: read prot at3g01050_final.prot unknown=warn append Chemical shift list "at3g01050_final.prot" read, 1178 chemical shifts. - candid:loadlists: read peaks c13no_ar_35.peaks append Peak list "c13no_ar_35.peaks" read, 221 peaks, 102 assignments. - candid:loadlists: read prot at3g01050_final.prot unknown=warn append Chemical shift list "at3g01050_final.prot" read, 1178 chemical shifts. - candid:loadlists: read peaks n15no_35.peaks append *** WARNING: Assignment of peak 400 not found in chemical shift list. *** WARNING: Assignment of peak 491 not found in chemical shift list. *** WARNING: Assignment of peak 783 not found in chemical shift list. *** WARNING: Assignment of peak 1004 not found in chemical shift list. *** WARNING: Assignment of peak 1007 not found in chemical shift list. *** WARNING: Assignment of peak 1127 not found in chemical shift list. *** WARNING: Assignment of peak 1140 not found in chemical shift list. *** WARNING: Assignment of peak 1215 not found in chemical shift list. *** WARNING: Assignment of peak 1218 not found in chemical shift list. *** WARNING: Assignment of peak 1219 not found in chemical shift list. *** WARNING: Assignment of peak 1220 not found in chemical shift list. *** WARNING: Assignment of peak 1221 not found in chemical shift list. *** WARNING: Assignment of peak 1222 not found in chemical shift list. *** WARNING: Assignment of peak 1223 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. Peak list "n15no_35.peaks" read, 1169 peaks, 783 assignments. - candid:loadlists: peaks set volume=abs(volume) Volume of 3579 peaks set. - candid:loadlists: peaks select none 0 of 3579 peaks, 0 of 3579 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 3579 peaks deleted. - candid:loadlists: peaks select "! *, *" 3579 of 3579 peaks, 3579 of 3579 assignments selected. - candid: assign gamma=0.5 ambiguity=20 support=0.02..10.0 transposed=1.0 observa ble=1.0 structure=0.4 smooth=1.0 modify volume=0.05 rsupport=0.5 tsupport=0 .75 quality=0.2 Peaks: selected : 2189 with diagonal assignment : 298 without assignment possibility : 282 with one assignment possibility : 79 with multiple assignment possibilities : 1530 with given assignment possibilities : 0 with unique volume contribution : 1198 with multiple volume contributions : 411 eliminated by violation filter : 0 Peaks: selected : 2189 without assignment : 450 with assignment : 1739 with unique assignment : 1307 with multiple assignment : 432 with reference assignment : 1579 with identical reference assignment : 1103 with compatible reference assignment : 321 with incompatible reference assignment : 104 with additional reference assignment : 51 with additional assignment : 211 Atoms with eliminated volume contribution > 2.5: HB3 HIS+ 14 2.9 HA ASN 15 5.0 HG2 GLN 16 2.9 HG3 GLN 16 3.9 HB3 GLU- 18 2.9 HB2 PHE 21 3.0 QD1 LEU 23 3.1 QB ALA 33 4.9 QG2 VAL 47 3.0 QG2 ILE 48 3.0 HB3 SER 49 3.0 QG2 VAL 62 3.7 HB3 ASN 76 3.0 QG2 VAL 87 2.7 QG1 VAL 99 4.0 QD1 ILE 100 2.9 HG2 PRO 112 2.8 HG3 LYS+ 113 7.1 HE3 LYS+ 113 2.6 QG2 VAL 125 6.8 HB3 MET 126 3.1 Peaks: selected : 221 with diagonal assignment : 14 without assignment possibility : 109 with one assignment possibility : 20 with multiple assignment possibilities : 78 with given assignment possibilities : 0 with unique volume contribution : 79 with multiple volume contributions : 19 eliminated by violation filter : 0 Peaks: selected : 221 without assignment : 115 with assignment : 106 with unique assignment : 88 with multiple assignment : 18 with reference assignment : 101 with identical reference assignment : 81 with compatible reference assignment : 15 with incompatible reference assignment : 3 with additional reference assignment : 2 with additional assignment : 7 Atoms with eliminated volume contribution > 2.5: Peaks: selected : 1169 with diagonal assignment : 122 without assignment possibility : 199 with one assignment possibility : 51 with multiple assignment possibilities : 797 with given assignment possibilities : 0 with unique volume contribution : 632 with multiple volume contributions : 216 eliminated by violation filter : 0 Peaks: selected : 1169 without assignment : 291 with assignment : 878 with unique assignment : 693 with multiple assignment : 185 with reference assignment : 783 with identical reference assignment : 589 with compatible reference assignment : 127 with incompatible reference assignment : 43 with additional reference assignment : 24 with additional assignment : 119 Atoms with eliminated volume contribution > 2.5: HN ALA 11 3.0 HN GLU- 12 2.6 HA ASN 15 3.2 HD22 ASN 15 3.0 HA ILE 19 3.0 HN LYS+ 20 2.9 HN SER 27 4.9 HE3 LYS+ 32 3.1 HN GLU- 75 2.7 HD21 ASN 89 2.8 HN LEU 90 3.0 HN LYS+ 110 2.9 HN LYS+ 117 5.9 - candid: peaks select " ** list=1" 2189 of 3579 peaks, 2814 of 4454 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 2.60E+07 set for 2131 atoms. - candid: peaks select " ** list=2" 221 of 3579 peaks, 245 of 4454 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 1.01E+07 set for 2131 atoms. - candid: peaks select " ** list=3" 1169 of 3579 peaks, 1395 of 4454 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 1.93E+08 set for 2131 atoms. - candid: peaks unassign ** Assignment of 4454 peaks deleted. - candid: peaks select ** 3579 of 3579 peaks, 3579 of 3579 assignments selected. - candid: peaks select " ** list=1" 2189 of 3579 peaks, 2749 of 4341 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 5.84E+06 set for 2131 atoms. - candid: peaks calibrate " ** list=1" 1356 upper limits added, 11/0 at lower/upper bound, average 3.72 A. - candid: write upl c13no_35-cycle6.upl Distance constraint file "c13no_35-cycle6.upl" written, 1356 upper limits, 1717 assignments. - candid: caltab Distance constraints: -2.99 A: 153 11.3% 3.00-3.99 A: 767 56.6% 4.00-4.99 A: 424 31.3% 5.00-5.99 A: 12 0.9% 6.00- A: 0 0.0% All: 1356 100.0% - candid: peaks select " ** list=2" 221 of 3579 peaks, 244 of 4341 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 7.30E+06 set for 2131 atoms. - candid: peaks calibrate " ** list=2" 90 upper limits added, 0/1 at lower/upper bound, average 4.07 A. - candid: write upl c13no_ar_35-cycle6.upl Distance constraint file "c13no_ar_35-cycle6.upl" written, 90 upper limits, 113 assignments. - candid: caltab Distance constraints: -2.99 A: 2 2.2% 3.00-3.99 A: 35 38.9% 4.00-4.99 A: 52 57.8% 5.00-5.99 A: 1 1.1% 6.00- A: 0 0.0% All: 90 100.0% - candid: peaks select " ** list=3" 1169 of 3579 peaks, 1348 of 4341 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 1.95E+07 set for 2131 atoms. - candid: peaks calibrate " ** list=3" 703 upper limits added, 0/18 at lower/upper bound, average 4.48 A. - candid: write upl n15no_35-cycle6.upl Distance constraint file "n15no_35-cycle6.upl" written, 703 upper limits, 856 assignments. - candid: caltab Distance constraints: -2.99 A: 6 0.9% 3.00-3.99 A: 114 16.2% 4.00-4.99 A: 465 66.1% 5.00-5.99 A: 118 16.8% 6.00- A: 0 0.0% All: 703 100.0% - candid: distance delete 856 distance constraints deleted. - candid: read upl c13no_35-cycle6.upl append Distance constraint file "c13no_35-cycle6.upl" read, 1356 upper limits, 1717 assignments. - candid: read upl c13no_ar_35-cycle6.upl append Distance constraint file "c13no_ar_35-cycle6.upl" read, 90 upper limits, 113 assignments. - candid: distance unique 254 duplicate distance constraints deleted. - candid: read upl n15no_35-cycle6.upl append Distance constraint file "n15no_35-cycle6.upl" read, 703 upper limits, 856 assignments. - candid: distance unique 282 duplicate distance constraints deleted. - candid: distance multiple 528 distance constraints deleted. - candid: write upl cycle6.upl Distance constraint file "cycle6.upl" written, 1085 upper limits, 1460 assignments. - candid: caltab Distance constraints: -2.99 A: 58 5.3% 3.00-3.99 A: 470 43.3% 4.00-4.99 A: 478 44.1% 5.00-5.99 A: 79 7.3% 6.00- A: 0 0.0% All: 1085 100.0% - CANDID:ANNEAL: ./init - init: read lib /usr/local/lib/cyana/lib/cyana.lib Library file "/usr/local/lib/cyana/lib/cyana.lib" read, 50 residue types. - init: read seq at3g01050.seq Sequence file "at3g01050.seq" read, 117 residues. - CANDID:ANNEAL: read upl cycle6.upl Distance constraint file "cycle6.upl" read, 1085 upper limits, 1460 assignments. - CANDID:ANNEAL: read aco at3g01050.aco Angle constraint file "at3g01050.aco" read, 120 constraints for 120 angles. - CANDID:ANNEAL: calc_all structures=n steps=10000 100 structures selected. 100 random structures created (seed 5671). Structure annealed in 45 s, f = 10.9796. Structure annealed in 46 s, f = 11.7186. Structure annealed in 48 s, f = 13.7655. Structure annealed in 45 s, f = 12.5096. Structure annealed in 47 s, f = 18.4248. Structure annealed in 46 s, f = 15.8735. Structure annealed in 47 s, f = 33.1032. Structure annealed in 46 s, f = 13.5855. Structure annealed in 47 s, f = 18.2133. Structure annealed in 46 s, f = 17.0574. Structure annealed in 45 s, f = 17.7996. Structure annealed in 45 s, f = 13.1607. Structure annealed in 46 s, f = 17.6235. Structure annealed in 48 s, f = 12.9852. Structure annealed in 46 s, f = 17.9456. Structure annealed in 44 s, f = 14.6662. Structure annealed in 47 s, f = 17.2407. Structure annealed in 47 s, f = 255.131. Structure annealed in 47 s, f = 11.6151. Structure annealed in 46 s, f = 13.3675. Structure annealed in 45 s, f = 12.1041. Structure annealed in 44 s, f = 10.9010. Structure annealed in 46 s, f = 16.5083. Structure annealed in 45 s, f = 10.8336. Structure annealed in 47 s, f = 13.7233. Structure annealed in 47 s, f = 16.9714. Structure annealed in 47 s, f = 17.6307. Structure annealed in 46 s, f = 15.3658. Structure annealed in 45 s, f = 12.9979. Structure annealed in 46 s, f = 16.4964. Structure annealed in 46 s, f = 13.7922. Structure annealed in 46 s, f = 11.9773. Structure annealed in 47 s, f = 19.5142. Structure annealed in 48 s, f = 14.4841. Structure annealed in 46 s, f = 11.5883. Structure annealed in 46 s, f = 11.9947. Structure annealed in 46 s, f = 14.7733. Structure annealed in 46 s, f = 13.9378. Structure annealed in 45 s, f = 12.2876. Structure annealed in 47 s, f = 68.3634. Structure annealed in 45 s, f = 32.5684. Structure annealed in 47 s, f = 14.7752. Structure annealed in 46 s, f = 15.2228. Structure annealed in 46 s, f = 14.8982. Structure annealed in 45 s, f = 13.3107. Structure annealed in 46 s, f = 16.5311. Structure annealed in 47 s, f = 16.9000. Structure annealed in 46 s, f = 20.2845. Structure annealed in 45 s, f = 22.6447. Structure annealed in 45 s, f = 16.1993. Structure annealed in 45 s, f = 12.1218. Structure annealed in 45 s, f = 18.5631. Structure annealed in 45 s, f = 10.6300. Structure annealed in 45 s, f = 15.2878. Structure annealed in 46 s, f = 14.5768. Structure annealed in 46 s, f = 11.3883. Structure annealed in 46 s, f = 25.5810. Structure annealed in 46 s, f = 16.3210. Structure annealed in 46 s, f = 17.9040. Structure annealed in 47 s, f = 11.2347. Structure annealed in 46 s, f = 18.3797. Structure annealed in 45 s, f = 16.3985. Structure annealed in 46 s, f = 19.4142. Structure annealed in 47 s, f = 12.1559. Structure annealed in 47 s, f = 20.7414. Structure annealed in 46 s, f = 11.9296. Structure annealed in 47 s, f = 14.3151. Structure annealed in 47 s, f = 17.3874. Structure annealed in 46 s, f = 17.6694. Structure annealed in 45 s, f = 10.4051. Structure annealed in 47 s, f = 13.6422. Structure annealed in 46 s, f = 17.3566. Structure annealed in 46 s, f = 14.8006. Structure annealed in 46 s, f = 12.2395. Structure annealed in 46 s, f = 16.4330. Structure annealed in 45 s, f = 15.3186. Structure annealed in 46 s, f = 12.4439. Structure annealed in 47 s, f = 18.5950. Structure annealed in 46 s, f = 11.0903. Structure annealed in 46 s, f = 13.2166. Structure annealed in 47 s, f = 13.4919. Structure annealed in 46 s, f = 14.0220. Structure annealed in 45 s, f = 13.2118. Structure annealed in 49 s, f = 12.6739. Structure annealed in 46 s, f = 26.9052. Structure annealed in 46 s, f = 16.0693. Structure annealed in 45 s, f = 18.9458. Structure annealed in 46 s, f = 10.8411. Structure annealed in 46 s, f = 11.7512. Structure annealed in 46 s, f = 10.5059. Structure annealed in 47 s, f = 14.0320. Structure annealed in 46 s, f = 12.2480. Structure annealed in 46 s, f = 14.4535. Structure annealed in 46 s, f = 16.9859. Structure annealed in 47 s, f = 12.1580. Structure annealed in 46 s, f = 11.5528. Structure annealed in 46 s, f = 13.9886. Structure annealed in 46 s, f = 57.5581. Structure annealed in 47 s, f = 16.8041. Structure annealed in 46 s, f = 12.1120. 100 structures finished in 1160 s (11 s/structure). - CANDID:ANNEAL: overview cycle6 structures=20 cor 20 structures selected. Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 10.41 72 20.4 0.83 6 11.0 0.34 14 201.6 14.78 2 10.51 61 19.8 0.90 7 11.4 0.44 10 164.6 16.12 3 10.63 65 20.6 0.78 4 10.3 0.33 12 182.6 15.26 4 10.83 60 20.0 0.79 4 12.0 0.49 12 181.1 16.27 5 10.84 71 22.0 0.78 4 11.5 0.29 14 190.0 16.54 6 10.90 72 20.2 0.85 7 11.9 0.41 14 207.3 13.82 7 10.98 59 19.8 0.82 7 10.8 0.47 10 178.6 17.73 8 11.09 75 21.7 0.78 5 12.0 0.32 16 218.7 15.42 9 11.23 61 19.9 0.76 5 13.2 0.30 12 196.2 13.75 10 11.39 68 21.9 0.80 4 11.9 0.36 11 196.9 13.90 11 11.55 72 21.7 0.82 5 13.4 0.46 11 197.5 16.69 12 11.59 71 21.8 0.81 5 13.6 0.32 11 203.0 13.88 13 11.62 76 21.9 0.81 10 12.7 0.38 14 192.1 15.04 14 11.72 75 23.1 0.79 4 13.7 0.51 15 197.2 15.86 15 11.75 84 22.8 0.87 5 13.1 0.45 19 231.5 17.20 16 11.93 69 21.9 0.79 9 11.4 0.28 9 172.3 13.67 17 11.98 76 23.7 0.82 6 12.4 0.48 13 182.7 17.24 18 11.99 69 22.8 0.80 8 12.7 0.48 10 169.2 15.71 19 12.10 77 22.5 0.82 11 14.7 0.36 11 176.5 12.90 20 12.11 80 23.7 0.79 6 14.2 0.33 14 204.1 12.67 Ave 11.36 71 21.6 0.81 6 12.4 0.39 13 192.2 15.22 +/- 0.54 7 1.2 0.03 2 1.1 0.07 2 16.3 1.47 Min 10.41 59 19.8 0.76 4 10.3 0.28 9 164.6 12.67 Max 12.11 84 23.7 0.90 11 14.7 0.51 19 231.5 17.73 Overview file "cycle6.ovw" written. DG coordinate file "cycle6.cor" written, 20 conformers. =================== CANDID cycle 7 =================== - candid: ./init - init: read lib /usr/local/lib/cyana/lib/cyana.lib Library file "/usr/local/lib/cyana/lib/cyana.lib" read, 50 residue types. - init: read seq at3g01050.seq Sequence file "at3g01050.seq" read, 117 residues. - candid: read cor cycle6.cor DG coordinate file "cycle6.cor" read, 20 conformers. - candid: read upl cycle6.upl Distance constraint file "cycle6.upl" read, 1085 upper limits, 1460 assignments. - candid:loadlists: read prot at3g01050_final.prot unknown=warn Chemical shift list "at3g01050_final.prot" read, 1178 chemical shifts. - candid:loadlists: read peaks c13no_35.peaks *** WARNING: Assignment of peak 363 not found in chemical shift list. *** WARNING: Assignment of peak 1473 not found in chemical shift list. *** WARNING: Assignment of peak 1767 not found in chemical shift list. *** WARNING: Assignment of peak 2546 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 4215 not found in chemical shift list. *** WARNING: Assignment of peak 4217 not found in chemical shift list. *** WARNING: Assignment of peak 4250 not found in chemical shift list. *** WARNING: Assignment of peak 4252 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 4252. *** WARNING: Assignment of peak 4253 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 4253. *** WARNING: Assignment of peak 4257 not found in chemical shift list. Peak list "c13no_35.peaks" read, 2189 peaks, 1579 assignments. - candid:loadlists: read prot at3g01050_final.prot unknown=warn append Chemical shift list "at3g01050_final.prot" read, 1178 chemical shifts. - candid:loadlists: read peaks c13no_ar_35.peaks append Peak list "c13no_ar_35.peaks" read, 221 peaks, 102 assignments. - candid:loadlists: read prot at3g01050_final.prot unknown=warn append Chemical shift list "at3g01050_final.prot" read, 1178 chemical shifts. - candid:loadlists: read peaks n15no_35.peaks append *** WARNING: Assignment of peak 400 not found in chemical shift list. *** WARNING: Assignment of peak 491 not found in chemical shift list. *** WARNING: Assignment of peak 783 not found in chemical shift list. *** WARNING: Assignment of peak 1004 not found in chemical shift list. *** WARNING: Assignment of peak 1007 not found in chemical shift list. *** WARNING: Assignment of peak 1127 not found in chemical shift list. *** WARNING: Assignment of peak 1140 not found in chemical shift list. *** WARNING: Assignment of peak 1215 not found in chemical shift list. *** WARNING: Assignment of peak 1218 not found in chemical shift list. *** WARNING: Assignment of peak 1219 not found in chemical shift list. *** WARNING: Assignment of peak 1220 not found in chemical shift list. *** WARNING: Assignment of peak 1221 not found in chemical shift list. *** WARNING: Assignment of peak 1222 not found in chemical shift list. *** WARNING: Assignment of peak 1223 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. Peak list "n15no_35.peaks" read, 1169 peaks, 783 assignments. - candid:loadlists: peaks set volume=abs(volume) Volume of 3579 peaks set. - candid:loadlists: peaks select none 0 of 3579 peaks, 0 of 3579 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 3579 peaks deleted. - candid:loadlists: peaks select "! *, *" 3579 of 3579 peaks, 3579 of 3579 assignments selected. - candid: assign gamma=0.5 ambiguity=1 support=0.02..10.0 transposed=1.0 observab le=1.0 structure=0.4 smooth=1.0 modify tendency volume=0.33 rsupport=0.5 ts upport=0.75 quality=0.2 Peaks: selected : 2189 with diagonal assignment : 298 without assignment possibility : 282 with one assignment possibility : 79 with multiple assignment possibilities : 1530 with given assignment possibilities : 0 with unique volume contribution : 1579 with multiple volume contributions : 0 eliminated by violation filter : 30 Peaks: selected : 2189 without assignment : 489 with assignment : 1700 with unique assignment : 1700 with multiple assignment : 0 with reference assignment : 1579 with identical reference assignment : 1339 with compatible reference assignment : 0 with incompatible reference assignment : 171 with additional reference assignment : 69 with additional assignment : 190 Atoms with eliminated volume contribution > 2.5: HB3 HIS+ 14 3.0 HA ASN 15 5.6 HG3 GLN 16 3.3 QD1 LEU 17 2.9 HB3 GLU- 18 4.3 HB2 PHE 21 2.8 QD1 LEU 23 2.6 HB3 PRO 31 2.8 QB ALA 33 3.7 HA LYS+ 44 2.6 QG2 VAL 47 3.0 QG2 ILE 48 2.5 QG2 VAL 62 3.2 QD1 LEU 67 3.6 HB3 ASN 76 2.8 HB3 SER 85 2.6 QG2 VAL 87 3.6 HA ALA 93 2.7 HB3 MET 97 2.8 QG1 VAL 99 4.0 QD1 ILE 100 2.5 HG3 LYS+ 113 7.8 HD2 PRO 116 2.9 QG2 VAL 125 4.7 HB3 MET 126 3.0 Peaks: selected : 221 with diagonal assignment : 14 without assignment possibility : 109 with one assignment possibility : 20 with multiple assignment possibilities : 78 with given assignment possibilities : 0 with unique volume contribution : 98 with multiple volume contributions : 0 eliminated by violation filter : 0 Peaks: selected : 221 without assignment : 117 with assignment : 104 with unique assignment : 104 with multiple assignment : 0 with reference assignment : 101 with identical reference assignment : 90 with compatible reference assignment : 0 with incompatible reference assignment : 7 with additional reference assignment : 4 with additional assignment : 7 Atoms with eliminated volume contribution > 2.5: Peaks: selected : 1169 with diagonal assignment : 122 without assignment possibility : 199 with one assignment possibility : 51 with multiple assignment possibilities : 797 with given assignment possibilities : 0 with unique volume contribution : 836 with multiple volume contributions : 0 eliminated by violation filter : 12 Peaks: selected : 1169 without assignment : 308 with assignment : 861 with unique assignment : 861 with multiple assignment : 0 with reference assignment : 783 with identical reference assignment : 675 with compatible reference assignment : 0 with incompatible reference assignment : 76 with additional reference assignment : 32 with additional assignment : 110 Atoms with eliminated volume contribution > 2.5: HN ALA 11 3.9 HA ASN 15 3.0 HD22 ASN 15 3.3 HN GLN 16 2.7 HA ILE 19 3.0 HA LEU 23 3.1 HN SER 27 4.7 HE3 LYS+ 32 2.9 HN GLU- 75 3.3 HD21 ASN 89 2.9 HN LYS+ 117 3.5 - candid: peaks select " ** list=1" 2189 of 3579 peaks, 2189 of 3579 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 1.90E+07 set for 2131 atoms. - candid: peaks select " ** list=2" 221 of 3579 peaks, 221 of 3579 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 1.59E+07 set for 2131 atoms. - candid: peaks select " ** list=3" 1169 of 3579 peaks, 1169 of 3579 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 1.75E+08 set for 2131 atoms. - candid: peaks unassign ** Assignment of 3579 peaks deleted. - candid: peaks select ** 3579 of 3579 peaks, 3579 of 3579 assignments selected. - candid: peaks select " ** list=1" 2189 of 3579 peaks, 2189 of 3579 assignments selected. - candid: write peaks c13no_35-cycle7.peaks Peak list "c13no_35-cycle7.peaks" written, 2189 peaks, 1625 assignments. - candid: write peaks c13no_35-cycle7-ref.peaks reference Peak list "c13no_35-cycle7-ref.peaks" written, 2189 peaks, 1579 assignments. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 7.14E+06 set for 2131 atoms. - candid: peaks calibrate " ** list=1" 1327 upper limits added, 7/1 at lower/upper bound, average 3.85 A. - candid: write upl c13no_35-cycle7.upl Distance constraint file "c13no_35-cycle7.upl" written, 1327 upper limits, 1327 assignments. - candid: caltab Distance constraints: -2.99 A: 103 7.8% 3.00-3.99 A: 685 51.6% 4.00-4.99 A: 511 38.5% 5.00-5.99 A: 28 2.1% 6.00- A: 0 0.0% All: 1327 100.0% - candid: peaks select " ** list=2" 221 of 3579 peaks, 221 of 3579 assignments selected. - candid: write peaks c13no_ar_35-cycle7.peaks Peak list "c13no_ar_35-cycle7.peaks" written, 221 peaks, 101 assignments. - candid: write peaks c13no_ar_35-cycle7-ref.peaks reference Peak list "c13no_ar_35-cycle7-ref.peaks" written, 221 peaks, 101 assignments. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 7.18E+06 set for 2131 atoms. - candid: peaks calibrate " ** list=2" 87 upper limits added, 0/1 at lower/upper bound, average 4.05 A. - candid: write upl c13no_ar_35-cycle7.upl Distance constraint file "c13no_ar_35-cycle7.upl" written, 87 upper limits, 87 assignments. - candid: caltab Distance constraints: -2.99 A: 2 2.3% 3.00-3.99 A: 35 40.2% 4.00-4.99 A: 49 56.3% 5.00-5.99 A: 1 1.1% 6.00- A: 0 0.0% All: 87 100.0% - candid: peaks select " ** list=3" 1169 of 3579 peaks, 1169 of 3579 assignments selected. - candid: write peaks n15no_35-cycle7.peaks Peak list "n15no_35-cycle7.peaks" written, 1169 peaks, 813 assignments. - candid: write peaks n15no_35-cycle7-ref.peaks reference Peak list "n15no_35-cycle7-ref.peaks" written, 1169 peaks, 783 assignments. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 2.14E+07 set for 2131 atoms. - candid: peaks calibrate " ** list=3" 691 upper limits added, 0/21 at lower/upper bound, average 4.53 A. - candid: write upl n15no_35-cycle7.upl Distance constraint file "n15no_35-cycle7.upl" written, 691 upper limits, 691 assignments. - candid: caltab Distance constraints: -2.99 A: 5 0.7% 3.00-3.99 A: 95 13.7% 4.00-4.99 A: 448 64.8% 5.00-5.99 A: 143 20.7% 6.00- A: 0 0.0% All: 691 100.0% - candid: distance delete 691 distance constraints deleted. - candid: read upl c13no_35-cycle7.upl append Distance constraint file "c13no_35-cycle7.upl" read, 1327 upper limits, 1327 assignments. - candid: read upl c13no_ar_35-cycle7.upl append Distance constraint file "c13no_ar_35-cycle7.upl" read, 87 upper limits, 87 assignments. - candid: distance unique 324 duplicate distance constraints deleted. - candid: read upl n15no_35-cycle7.upl append Distance constraint file "n15no_35-cycle7.upl" read, 691 upper limits, 691 assignments. - candid: distance unique 336 duplicate distance constraints deleted. - candid: distance multiple 491 distance constraints deleted. - candid: write upl cycle7.upl Distance constraint file "cycle7.upl" written, 954 upper limits, 954 assignments. - candid: caltab Distance constraints: -2.99 A: 33 3.5% 3.00-3.99 A: 361 37.8% 4.00-4.99 A: 471 49.4% 5.00-5.99 A: 89 9.3% 6.00- A: 0 0.0% All: 954 100.0% - CANDID:ANNEAL: ./init - init: read lib /usr/local/lib/cyana/lib/cyana.lib Library file "/usr/local/lib/cyana/lib/cyana.lib" read, 50 residue types. - init: read seq at3g01050.seq Sequence file "at3g01050.seq" read, 117 residues. - CANDID:ANNEAL: read upl cycle7.upl Distance constraint file "cycle7.upl" read, 954 upper limits, 954 assignments. - CANDID:ANNEAL: read aco at3g01050.aco Angle constraint file "at3g01050.aco" read, 120 constraints for 120 angles. - CANDID:ANNEAL: calc_all structures=n steps=10000 100 structures selected. 100 random structures created (seed 5671). Structure annealed in 41 s, f = 13.0761. Structure annealed in 41 s, f = 10.3205. Structure annealed in 40 s, f = 10.7649. Structure annealed in 41 s, f = 13.0354. Structure annealed in 41 s, f = 10.9075. Structure annealed in 41 s, f = 14.5610. Structure annealed in 42 s, f = 15.1777. Structure annealed in 41 s, f = 18.9822. Structure annealed in 41 s, f = 10.1085. Structure annealed in 42 s, f = 12.0512. Structure annealed in 42 s, f = 11.1203. Structure annealed in 41 s, f = 13.5801. Structure annealed in 42 s, f = 12.0430. Structure annealed in 42 s, f = 9.22906. Structure annealed in 42 s, f = 11.3100. Structure annealed in 40 s, f = 13.0716. Structure annealed in 40 s, f = 10.6421. Structure annealed in 40 s, f = 10.4729. Structure annealed in 44 s, f = 11.7618. Structure annealed in 42 s, f = 12.4413. Structure annealed in 40 s, f = 29.4236. Structure annealed in 41 s, f = 22.5804. Structure annealed in 42 s, f = 20.1330. Structure annealed in 43 s, f = 12.6096. Structure annealed in 41 s, f = 9.30271. Structure annealed in 41 s, f = 10.6178. Structure annealed in 42 s, f = 10.4858. Structure annealed in 43 s, f = 10.0393. Structure annealed in 40 s, f = 8.38129. Structure annealed in 40 s, f = 10.2073. Structure annealed in 41 s, f = 56.7278. Structure annealed in 41 s, f = 37.0537. Structure annealed in 41 s, f = 10.5296. Structure annealed in 41 s, f = 13.4141. Structure annealed in 41 s, f = 11.2234. Structure annealed in 42 s, f = 17.8452. Structure annealed in 40 s, f = 10.5192. Structure annealed in 41 s, f = 11.6611. Structure annealed in 41 s, f = 9.53959. Structure annealed in 41 s, f = 10.7247. Structure annealed in 41 s, f = 10.7423. Structure annealed in 41 s, f = 9.94762. Structure annealed in 40 s, f = 60.5065. Structure annealed in 41 s, f = 12.7150. Structure annealed in 41 s, f = 10.2272. Structure annealed in 41 s, f = 21.4515. Structure annealed in 41 s, f = 9.90899. Structure annealed in 41 s, f = 10.0723. Structure annealed in 44 s, f = 308.094. Structure annealed in 40 s, f = 13.3402. Structure annealed in 42 s, f = 8.46504. Structure annealed in 42 s, f = 10.6201. Structure annealed in 40 s, f = 14.5282. Structure annealed in 41 s, f = 29.5914. Structure annealed in 42 s, f = 9.40878. Structure annealed in 41 s, f = 12.4831. Structure annealed in 41 s, f = 9.59740. Structure annealed in 40 s, f = 13.2573. Structure annealed in 42 s, f = 10.7235. Structure annealed in 42 s, f = 11.1927. Structure annealed in 42 s, f = 12.5010. Structure annealed in 41 s, f = 11.4582. Structure annealed in 40 s, f = 9.26462. Structure annealed in 42 s, f = 11.8802. Structure annealed in 41 s, f = 11.3732. Structure annealed in 40 s, f = 32.4276. Structure annealed in 41 s, f = 9.11703. Structure annealed in 40 s, f = 14.5747. Structure annealed in 41 s, f = 9.34305. Structure annealed in 40 s, f = 13.7503. Structure annealed in 42 s, f = 17.0416. Structure annealed in 41 s, f = 18.8482. Structure annealed in 40 s, f = 11.2590. Structure annealed in 42 s, f = 10.0800. Structure annealed in 40 s, f = 13.3639. Structure annealed in 41 s, f = 10.2677. Structure annealed in 41 s, f = 10.0064. Structure annealed in 42 s, f = 10.1724. Structure annealed in 40 s, f = 10.8662. Structure annealed in 41 s, f = 9.48254. Structure annealed in 42 s, f = 13.3113. Structure annealed in 41 s, f = 10.1122. Structure annealed in 41 s, f = 12.1538. Structure annealed in 42 s, f = 10.3519. Structure annealed in 41 s, f = 9.97126. Structure annealed in 41 s, f = 9.86127. Structure annealed in 40 s, f = 22.7720. Structure annealed in 42 s, f = 12.4219. Structure annealed in 41 s, f = 12.1710. Structure annealed in 41 s, f = 9.04817. Structure annealed in 40 s, f = 9.58346. Structure annealed in 44 s, f = 289.476. Structure annealed in 41 s, f = 13.2751. Structure annealed in 41 s, f = 9.16047. Structure annealed in 42 s, f = 9.91116. Structure annealed in 42 s, f = 10.4315. Structure annealed in 42 s, f = 11.4662. Structure annealed in 42 s, f = 12.5622. Structure annealed in 43 s, f = 11.6003. Structure annealed in 41 s, f = 12.3285. 100 structures finished in 1046 s (10 s/structure). - CANDID:ANNEAL: overview cycle7 structures=20 cor 20 structures selected. Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 8.38 58 17.7 0.74 3 9.1 0.34 10 181.1 13.55 2 8.47 54 16.8 0.68 5 9.4 0.31 12 180.9 13.28 3 9.05 64 18.5 0.76 5 9.0 0.37 11 184.2 15.43 4 9.12 67 19.4 0.73 3 9.7 0.35 17 198.7 13.83 5 9.16 69 19.1 0.79 6 10.7 0.33 11 166.9 13.80 6 9.23 66 19.1 0.78 7 10.5 0.35 11 153.9 11.79 7 9.26 61 18.0 0.71 6 9.4 0.39 12 181.2 15.69 8 9.30 62 18.2 0.66 5 10.4 0.36 12 184.2 14.04 9 9.34 65 18.7 0.77 4 10.0 0.35 12 168.8 13.11 10 9.41 64 19.0 0.69 5 10.3 0.36 15 186.4 14.37 11 9.48 71 19.7 0.71 5 10.5 0.32 14 173.9 13.56 12 9.54 67 19.6 0.72 6 10.9 0.37 14 185.6 15.33 13 9.58 64 18.9 0.77 5 11.0 0.46 9 159.9 15.52 14 9.60 69 20.0 0.68 4 11.1 0.41 10 181.5 13.98 15 9.86 65 19.0 0.76 6 10.8 0.36 13 186.5 14.93 16 9.91 64 18.9 0.69 7 12.9 0.43 12 186.5 14.34 17 9.91 61 17.9 0.89 8 12.0 0.31 11 178.6 21.14 18 9.95 67 19.4 0.70 7 11.6 0.35 12 182.2 16.07 19 9.97 76 20.3 0.69 5 11.9 0.32 11 182.1 15.14 20 10.01 70 20.3 0.74 4 10.8 0.32 13 180.2 16.44 Ave 9.43 65 18.9 0.73 5 10.6 0.36 12 179.2 14.77 +/- 0.45 5 0.9 0.05 1 1.0 0.04 2 9.9 1.84 Min 8.38 54 16.8 0.66 3 9.0 0.31 9 153.9 11.79 Max 10.01 76 20.3 0.89 8 12.9 0.46 17 198.7 21.14 Overview file "cycle7.ovw" written. DG coordinate file "cycle7.cor" written, 20 conformers. cyana>