___________________________________________________________________ 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,n15no_35 prot=at3g01050_final calculation=ANNEAL ======================= Check ======================== - candid: peakcheck peaks=c13no_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 : 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 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 3358 peaks set. - candid:loadlists: peaks select none 0 of 3358 peaks, 0 of 3358 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 3358 peaks deleted. - candid:loadlists: peaks select "! *, *" 3358 of 3358 peaks, 3358 of 3358 assignments selected. - candid: peaks select " ** list=1" 2189 of 3358 peaks, 6089 of 9112 assignments selected. - candid:standard: atom calibrate * peaklist=1 dref=4.0 Calibration constant 5.28E+06 set for 2131 atoms. - candid: peaks calibrate " ** list=1" 1451 upper limits added, 17/0 at lower/upper bound, average 3.66 A. - candid: write upl c13no_35-cycle1.upl Distance constraint file "c13no_35-cycle1.upl" written, 1451 upper limits, 5152 assignments. - candid: caltab Distance constraints: -2.99 A: 191 13.2% 3.00-3.99 A: 845 58.2% 4.00-4.99 A: 406 28.0% 5.00-5.99 A: 9 0.6% 6.00- A: 0 0.0% All: 1451 100.0% - candid: peaks select " ** list=2" 1169 of 3358 peaks, 3023 of 9112 assignments selected. - candid:standard: atom calibrate * peaklist=2 dref=4.0 Calibration constant 8.14E+06 set for 2131 atoms. - candid: peaks calibrate " ** list=2" 777 upper limits added, 3/0 at lower/upper bound, average 3.89 A. - candid: write upl n15no_35-cycle1.upl Distance constraint file "n15no_35-cycle1.upl" written, 777 upper limits, 2605 assignments. - candid: caltab Distance constraints: -2.99 A: 26 3.3% 3.00-3.99 A: 431 55.5% 4.00-4.99 A: 317 40.8% 5.00-5.99 A: 3 0.4% 6.00- A: 0 0.0% All: 777 100.0% - candid: distance delete 2605 distance constraints deleted. - candid: read upl c13no_35-cycle1.upl append Distance constraint file "c13no_35-cycle1.upl" read, 1451 upper limits, 5152 assignments. - candid: read upl n15no_35-cycle1.upl append Distance constraint file "n15no_35-cycle1.upl" read, 777 upper limits, 2605 assignments. - candid: distance unique 107 duplicate distance constraints deleted. - candid: distance select "*, * levels=4.. multiple=ifall" 388 of 2121 distance constraints, 1576 of 7513 assignments selected. - candid: distance combine support=0.0..10000.0 combination=advanced 388 constraints: 0 unchanged, 388 combined, 0 deleted. - candid: distance select "*, *" 2121 of 2121 distance constraints, 9163 of 9163 assignments selected. - candid: distance multiple 568 distance constraints deleted. - candid: write upl cycle1.upl Distance constraint file "cycle1.upl" written, 1553 upper limits, 7678 assignments. - candid: caltab Distance constraints: -2.99 A: 132 8.5% 3.00-3.99 A: 1020 65.7% 4.00-4.99 A: 395 25.4% 5.00-5.99 A: 6 0.4% 6.00- A: 0 0.0% All: 1553 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, 1553 upper limits, 7678 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 107 s, f = 182.404. Structure annealed in 111 s, f = 365.002. Structure annealed in 123 s, f = 251.281. Structure annealed in 109 s, f = 209.499. Structure annealed in 108 s, f = 272.110. Structure annealed in 110 s, f = 267.357. Structure annealed in 112 s, f = 315.062. Structure annealed in 114 s, f = 293.640. Structure annealed in 116 s, f = 250.925. Structure annealed in 110 s, f = 373.848. Structure annealed in 111 s, f = 342.957. Structure annealed in 107 s, f = 240.806. Structure annealed in 110 s, f = 298.938. Structure annealed in 112 s, f = 335.744. Structure annealed in 106 s, f = 187.280. Structure annealed in 113 s, f = 368.299. Structure annealed in 114 s, f = 246.319. Structure annealed in 116 s, f = 357.604. Structure annealed in 115 s, f = 520.585. Structure annealed in 113 s, f = 318.482. Structure annealed in 114 s, f = 309.748. Structure annealed in 117 s, f = 328.267. Structure annealed in 115 s, f = 427.526. Structure annealed in 117 s, f = 388.509. Structure annealed in 111 s, f = 318.352. Structure annealed in 108 s, f = 249.767. Structure annealed in 109 s, f = 212.626. Structure annealed in 114 s, f = 191.821. Structure annealed in 113 s, f = 192.123. Structure annealed in 112 s, f = 349.225. Structure annealed in 109 s, f = 224.500. Structure annealed in 116 s, f = 328.767. Structure annealed in 118 s, f = 387.911. Structure annealed in 114 s, f = 372.357. Structure annealed in 115 s, f = 327.679. Structure annealed in 117 s, f = 311.771. Structure annealed in 115 s, f = 339.189. Structure annealed in 110 s, f = 167.835. Structure annealed in 116 s, f = 479.081. Structure annealed in 111 s, f = 217.977. Structure annealed in 112 s, f = 201.441. Structure annealed in 115 s, f = 323.078. Structure annealed in 115 s, f = 340.113. Structure annealed in 115 s, f = 240.057. Structure annealed in 113 s, f = 360.816. Structure annealed in 114 s, f = 246.591. Structure annealed in 117 s, f = 432.427. Structure annealed in 112 s, f = 284.804. Structure annealed in 116 s, f = 412.115. Structure annealed in 111 s, f = 287.678. Structure annealed in 117 s, f = 435.478. Structure annealed in 114 s, f = 231.163. Structure annealed in 112 s, f = 275.662. Structure annealed in 114 s, f = 231.222. Structure annealed in 112 s, f = 163.349. Structure annealed in 109 s, f = 316.319. Structure annealed in 116 s, f = 315.568. Structure annealed in 115 s, f = 245.431. Structure annealed in 115 s, f = 344.288. Structure annealed in 113 s, f = 314.466. Structure annealed in 116 s, f = 302.371. Structure annealed in 114 s, f = 227.622. Structure annealed in 114 s, f = 313.450. Structure annealed in 112 s, f = 274.780. Structure annealed in 114 s, f = 371.409. Structure annealed in 115 s, f = 333.367. Structure annealed in 113 s, f = 369.492. Structure annealed in 110 s, f = 209.447. Structure annealed in 116 s, f = 214.819. Structure annealed in 113 s, f = 375.869. Structure annealed in 111 s, f = 184.094. Structure annealed in 114 s, f = 297.747. Structure annealed in 113 s, f = 360.554. Structure annealed in 120 s, f = 574.368. Structure annealed in 113 s, f = 225.076. Structure annealed in 112 s, f = 234.856. Structure annealed in 115 s, f = 327.797. Structure annealed in 112 s, f = 200.649. Structure annealed in 109 s, f = 218.182. Structure annealed in 111 s, f = 182.903. Structure annealed in 117 s, f = 349.917. Structure annealed in 114 s, f = 305.765. Structure annealed in 114 s, f = 304.928. Structure annealed in 115 s, f = 360.562. Structure annealed in 115 s, f = 231.089. Structure annealed in 115 s, f = 394.441. Structure annealed in 114 s, f = 415.291. Structure annealed in 114 s, f = 300.752. Structure annealed in 115 s, f = 424.440. Structure annealed in 110 s, f = 168.382. Structure annealed in 115 s, f = 468.632. Structure annealed in 113 s, f = 352.308. Structure annealed in 112 s, f = 217.827. Structure annealed in 117 s, f = 372.841. Structure annealed in 111 s, f = 230.882. Structure annealed in 112 s, f = 187.983. Structure annealed in 115 s, f = 288.651. Structure annealed in 114 s, f = 432.420. Structure annealed in 115 s, f = 258.686. Structure annealed in 117 s, f = 294.562. 100 structures finished in 2843 s (28 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 1 163.35 7 133.6 2.60 107 71.6 0.66 42 795.7 54.83 2 167.83 4 145.1 2.04 123 78.3 0.62 51 854.0 59.66 3 168.38 9 150.5 2.32 119 82.9 0.58 40 633.9 40.47 4 182.40 8 148.5 2.69 124 77.4 0.54 50 876.8 50.87 5 182.90 12 146.4 3.29 130 83.3 0.60 47 724.6 45.51 6 184.09 9 141.8 2.84 121 82.4 0.79 53 880.5 59.20 7 187.28 12 149.9 3.04 116 81.8 0.89 45 655.6 46.81 8 187.98 7 145.9 3.39 130 82.7 0.76 42 702.5 77.50 9 191.82 8 155.9 3.77 119 73.6 0.76 46 850.3 51.07 10 192.12 9 160.8 3.52 136 85.7 0.68 52 723.3 30.18 11 200.65 13 162.9 2.71 131 82.4 0.81 53 995.2 75.31 12 201.44 12 159.6 4.06 143 89.5 0.74 52 812.7 37.68 13 209.45 9 170.8 2.41 147 95.1 0.79 49 923.8 52.58 14 209.50 17 158.4 2.78 130 80.4 0.59 54 915.4 41.03 15 212.63 13 165.1 2.84 127 86.0 0.81 38 677.1 72.42 16 214.82 11 170.2 3.21 151 93.7 0.70 49 707.7 40.54 17 217.83 9 173.4 2.94 152 95.1 0.65 53 818.3 41.08 18 217.98 13 159.7 3.69 152 90.4 0.72 49 793.1 76.21 19 218.18 16 158.0 4.68 144 87.2 0.65 48 824.5 47.73 20 224.50 10 156.6 3.66 159 97.5 0.87 62 1060.9 79.21 Ave 196.76 10 155.7 3.12 133 84.9 0.71 49 811.3 54.00 +/- 18.15 3 10.1 0.63 14 6.9 0.10 5 110.6 14.58 Min 163.35 4 133.6 2.04 107 71.6 0.54 38 633.9 30.18 Max 224.50 17 173.4 4.68 159 97.5 0.89 62 1060.9 79.21 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, 1553 upper limits, 7678 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 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 3358 peaks set. - candid:loadlists: peaks select none 0 of 3358 peaks, 0 of 3358 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 3358 peaks deleted. - candid:loadlists: peaks select "! *, *" 3358 of 3358 peaks, 3358 of 3358 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 : 497 with multiple volume contributions : 1112 eliminated by violation filter : 0 Peaks: selected : 2189 without assignment : 421 with assignment : 1768 with unique assignment : 666 with multiple assignment : 1102 with reference assignment : 1579 with identical reference assignment : 607 with compatible reference assignment : 850 with incompatible reference assignment : 78 with additional reference assignment : 44 with additional assignment : 233 Atoms with eliminated volume contribution > 2.5: QG2 VAL 13 3.0 HB3 HIS+ 14 3.0 HG3 GLN 16 3.0 HB2 PHE 21 2.5 HB3 PRO 31 3.5 QB ALA 33 5.0 HB THR 46 2.8 QG2 VAL 73 2.9 HB3 ASN 76 2.9 QG1 VAL 99 3.9 HG3 LYS+ 113 5.3 HE3 LYS+ 113 3.4 HB2 ASN 119 3.7 QG2 VAL 125 6.0 HB3 MET 126 4.0 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 : 301 with multiple volume contributions : 547 eliminated by violation filter : 0 Peaks: selected : 1169 without assignment : 266 with assignment : 903 with unique assignment : 391 with multiple assignment : 512 with reference assignment : 783 with identical reference assignment : 365 with compatible reference assignment : 355 with incompatible reference assignment : 43 with additional reference assignment : 20 with additional assignment : 140 Atoms with eliminated volume contribution > 2.5: HN ALA 11 3.0 HN GLU- 12 2.9 HA ASN 15 3.9 HD22 ASN 15 4.0 HA ILE 19 3.0 HN LYS+ 20 3.0 HN LYS+ 108 3.0 HN LYS+ 117 3.0 - candid: peaks select " ** list=1" 2189 of 3358 peaks, 5113 of 7533 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 6.74E+06 set for 2131 atoms. - candid: peaks select " ** list=2" 1169 of 3358 peaks, 2420 of 7533 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 1.44E+07 set for 2131 atoms. - candid: peaks unassign ** Assignment of 7533 peaks deleted. - candid: peaks select ** 3358 of 3358 peaks, 3358 of 3358 assignments selected. - candid: peaks select " ** list=1" 2189 of 3358 peaks, 4697 of 6769 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 5.73E+06 set for 2131 atoms. - candid: peaks calibrate " ** list=1" 1426 upper limits added, 15/0 at lower/upper bound, average 3.70 A. - candid: write upl c13no_35-cycle2.upl Distance constraint file "c13no_35-cycle2.upl" written, 1426 upper limits, 3735 assignments. - candid: caltab Distance constraints: -2.99 A: 170 11.9% 3.00-3.99 A: 808 56.7% 4.00-4.99 A: 434 30.4% 5.00-5.99 A: 14 1.0% 6.00- A: 0 0.0% All: 1426 100.0% - candid: peaks select " ** list=2" 1169 of 3358 peaks, 2072 of 6769 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 1.02E+07 set for 2131 atoms. - candid: peaks calibrate " ** list=2" 738 upper limits added, 1/0 at lower/upper bound, average 4.03 A. - candid: write upl n15no_35-cycle2.upl Distance constraint file "n15no_35-cycle2.upl" written, 738 upper limits, 1615 assignments. - candid: caltab Distance constraints: -2.99 A: 13 1.8% 3.00-3.99 A: 330 44.7% 4.00-4.99 A: 380 51.5% 5.00-5.99 A: 15 2.0% 6.00- A: 0 0.0% All: 738 100.0% - candid: distance delete 1615 distance constraints deleted. - candid: read upl c13no_35-cycle2.upl append Distance constraint file "c13no_35-cycle2.upl" read, 1426 upper limits, 3735 assignments. - candid: read upl n15no_35-cycle2.upl append Distance constraint file "n15no_35-cycle2.upl" read, 738 upper limits, 1615 assignments. - candid: distance unique 222 duplicate distance constraints deleted. - candid: distance select "*, * levels=4.. multiple=ifall" 289 of 1942 distance constraints, 908 of 5051 assignments selected. - candid: distance combine support=0.0..10000.0 combination=advanced equal 289 constraints: 1 unchanged, 288 combined, 0 deleted. - candid: distance select "*, *" 1942 of 1942 distance constraints, 5951 of 5951 assignments selected. - candid: distance multiple 553 distance constraints deleted. - candid: write upl cycle2.upl Distance constraint file "cycle2.upl" written, 1389 upper limits, 4864 assignments. - candid: caltab Distance constraints: -2.99 A: 92 6.6% 3.00-3.99 A: 836 60.2% 4.00-4.99 A: 448 32.3% 5.00-5.99 A: 13 0.9% 6.00- A: 0 0.0% All: 1389 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, 1389 upper limits, 4864 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 = 58.4687. Structure annealed in 77 s, f = 113.922. Structure annealed in 82 s, f = 227.617. Structure annealed in 76 s, f = 123.588. Structure annealed in 75 s, f = 91.9211. Structure annealed in 78 s, f = 112.962. Structure annealed in 78 s, f = 79.3666. Structure annealed in 78 s, f = 67.8080. Structure annealed in 76 s, f = 68.6759. Structure annealed in 77 s, f = 204.376. Structure annealed in 75 s, f = 82.8620. Structure annealed in 76 s, f = 85.3344. Structure annealed in 77 s, f = 77.5283. Structure annealed in 76 s, f = 61.3809. Structure annealed in 75 s, f = 64.1323. Structure annealed in 77 s, f = 74.2524. Structure annealed in 78 s, f = 71.4058. Structure annealed in 76 s, f = 83.5737. Structure annealed in 79 s, f = 61.6089. Structure annealed in 77 s, f = 82.3909. Structure annealed in 77 s, f = 135.123. Structure annealed in 76 s, f = 69.7327. Structure annealed in 77 s, f = 63.9918. Structure annealed in 77 s, f = 82.9569. Structure annealed in 77 s, f = 87.7214. Structure annealed in 79 s, f = 58.5094. Structure annealed in 77 s, f = 97.4018. Structure annealed in 77 s, f = 90.5252. Structure annealed in 79 s, f = 177.162. Structure annealed in 77 s, f = 70.2057. Structure annealed in 76 s, f = 67.2467. Structure annealed in 79 s, f = 66.3626. Structure annealed in 79 s, f = 58.8771. Structure annealed in 80 s, f = 77.7768. Structure annealed in 79 s, f = 73.3909. Structure annealed in 77 s, f = 174.935. Structure annealed in 81 s, f = 123.987. Structure annealed in 78 s, f = 70.0086. Structure annealed in 79 s, f = 262.474. Structure annealed in 75 s, f = 77.8528. Structure annealed in 80 s, f = 79.0672. Structure annealed in 82 s, f = 288.736. Structure annealed in 82 s, f = 98.1482. Structure annealed in 79 s, f = 96.5329. Structure annealed in 79 s, f = 83.7650. Structure annealed in 79 s, f = 188.683. Structure annealed in 79 s, f = 72.0719. Structure annealed in 81 s, f = 264.777. Structure annealed in 77 s, f = 98.6914. Structure annealed in 77 s, f = 83.1835. Structure annealed in 77 s, f = 93.1818. Structure annealed in 75 s, f = 70.8399. Structure annealed in 77 s, f = 62.1915. Structure annealed in 78 s, f = 96.3019. Structure annealed in 77 s, f = 64.4213. Structure annealed in 78 s, f = 133.731. Structure annealed in 78 s, f = 61.0598. Structure annealed in 78 s, f = 79.4514. Structure annealed in 81 s, f = 171.897. Structure annealed in 78 s, f = 78.3958. Structure annealed in 81 s, f = 217.772. Structure annealed in 77 s, f = 88.8387. Structure annealed in 77 s, f = 70.6213. Structure annealed in 76 s, f = 62.1787. Structure annealed in 77 s, f = 69.6534. Structure annealed in 78 s, f = 63.7271. Structure annealed in 78 s, f = 69.9098. Structure annealed in 80 s, f = 107.001. Structure annealed in 80 s, f = 121.475. Structure annealed in 77 s, f = 97.3632. Structure annealed in 78 s, f = 89.4594. Structure annealed in 77 s, f = 67.6793. Structure annealed in 79 s, f = 78.6318. Structure annealed in 77 s, f = 82.7348. Structure annealed in 81 s, f = 97.6128. Structure annealed in 76 s, f = 113.117. Structure annealed in 79 s, f = 102.086. Structure annealed in 79 s, f = 76.2156. Structure annealed in 77 s, f = 70.5984. Structure annealed in 79 s, f = 70.8958. Structure annealed in 78 s, f = 76.9353. Structure annealed in 78 s, f = 60.9040. Structure annealed in 77 s, f = 66.2767. Structure annealed in 80 s, f = 62.5739. Structure annealed in 79 s, f = 184.705. Structure annealed in 78 s, f = 58.3815. Structure annealed in 77 s, f = 96.6714. Structure annealed in 79 s, f = 69.8517. Structure annealed in 76 s, f = 81.3377. Structure annealed in 78 s, f = 105.069. Structure annealed in 79 s, f = 71.7459. Structure annealed in 78 s, f = 74.5017. Structure annealed in 76 s, f = 85.2396. Structure annealed in 78 s, f = 63.1548. Structure annealed in 79 s, f = 91.2756. Structure annealed in 77 s, f = 106.255. Structure annealed in 80 s, f = 91.3780. Structure annealed in 79 s, f = 70.3143. Structure annealed in 77 s, f = 85.3273. Structure annealed in 80 s, f = 110.785. 100 structures finished in 1958 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 58.38 11 68.8 1.61 48 38.8 0.54 29 422.8 35.79 2 58.47 8 72.9 1.41 46 38.7 0.57 27 391.2 30.51 3 58.51 11 66.7 1.54 45 39.4 0.55 23 364.0 37.06 4 58.88 10 74.5 1.74 40 37.5 0.62 21 331.9 32.96 5 60.90 4 79.0 1.10 46 41.9 0.56 32 479.3 31.24 6 61.06 10 75.2 1.30 43 39.5 0.60 30 364.2 25.46 7 61.38 14 75.9 1.43 44 37.1 0.56 23 338.8 26.48 8 61.61 10 74.0 1.30 40 41.2 0.65 32 458.7 33.78 9 62.18 10 77.7 1.52 37 43.8 0.54 24 378.1 34.36 10 62.19 12 78.1 1.42 46 42.9 0.66 27 356.0 25.14 11 62.57 13 74.9 1.61 38 41.2 0.55 28 364.9 27.86 12 63.15 12 82.1 1.69 38 38.7 0.41 32 414.2 33.07 13 63.73 13 76.4 1.34 58 44.8 0.65 27 350.3 31.34 14 63.99 9 74.4 1.36 44 46.6 0.50 32 455.4 44.30 15 64.13 11 70.3 1.69 34 38.9 0.50 32 569.0 45.37 16 64.42 11 75.0 1.20 48 42.2 0.59 27 435.2 34.73 17 66.28 13 77.3 1.49 53 44.2 0.77 25 379.4 39.24 18 66.36 13 83.2 1.33 53 44.8 0.52 22 386.0 29.76 19 67.25 12 76.8 1.39 43 40.9 0.53 35 526.3 31.72 20 67.68 10 79.9 1.35 66 47.8 0.50 34 463.8 37.92 Ave 62.66 11 75.6 1.44 46 41.5 0.57 28 411.5 33.40 +/- 2.81 2 4.0 0.17 7 3.0 0.08 4 62.6 5.40 Min 58.38 4 66.7 1.10 34 37.1 0.41 21 331.9 25.14 Max 67.68 14 83.2 1.74 66 47.8 0.77 35 569.0 45.37 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, 1389 upper limits, 4864 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 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 3358 peaks set. - candid:loadlists: peaks select none 0 of 3358 peaks, 0 of 3358 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 3358 peaks deleted. - candid:loadlists: peaks select "! *, *" 3358 of 3358 peaks, 3358 of 3358 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 : 953 with multiple volume contributions : 656 eliminated by violation filter : 0 Peaks: selected : 2189 without assignment : 445 with assignment : 1744 with unique assignment : 1100 with multiple assignment : 644 with reference assignment : 1579 with identical reference assignment : 969 with compatible reference assignment : 485 with incompatible reference assignment : 74 with additional reference assignment : 51 with additional assignment : 216 Atoms with eliminated volume contribution > 2.5: HB3 HIS+ 14 3.0 HA ASN 15 3.3 HG2 GLN 16 3.0 HG3 GLN 16 4.0 HA LEU 17 3.4 QD1 LEU 17 2.5 HB3 GLU- 18 2.8 HB2 PHE 21 2.7 HB3 PRO 31 3.1 QB ALA 33 5.0 QG2 VAL 47 3.0 HB3 SER 49 3.6 HB3 LYS+ 63 2.9 QG2 VAL 73 2.7 HB3 ASN 76 3.0 QG2 VAL 87 3.6 HA ALA 93 2.9 QG1 VAL 99 4.0 QD1 ILE 100 3.0 QG2 THR 106 3.1 HG3 LYS+ 113 7.8 HE3 LYS+ 113 3.0 HB2 ASN 119 3.7 QG2 VAL 125 7.0 HB3 MET 126 4.1 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 : 522 with multiple volume contributions : 326 eliminated by violation filter : 0 Peaks: selected : 1169 without assignment : 294 with assignment : 875 with unique assignment : 605 with multiple assignment : 270 with reference assignment : 783 with identical reference assignment : 537 with compatible reference assignment : 183 with incompatible reference assignment : 39 with additional reference assignment : 24 with additional assignment : 116 Atoms with eliminated volume contribution > 2.5: HN ALA 11 3.0 HN GLU- 12 3.0 HA ASN 15 3.5 HA ILE 19 3.0 HN LYS+ 20 3.0 HN SER 27 4.0 HE3 LYS+ 32 2.5 HN LEU 90 3.0 HN LYS+ 108 3.0 HN LYS+ 110 3.0 HN LYS+ 113 3.0 HN GLY 114 3.0 HN LYS+ 117 5.0 HB2 ASN 119 2.6 - candid: peaks select " ** list=1" 2189 of 3358 peaks, 3341 of 4907 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 5.43E+06 set for 2131 atoms. - candid: peaks select " ** list=2" 1169 of 3358 peaks, 1566 of 4907 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 1.30E+07 set for 2131 atoms. - candid: peaks unassign ** Assignment of 4907 peaks deleted. - candid: peaks select ** 3358 of 3358 peaks, 3358 of 3358 assignments selected. - candid: peaks select " ** list=1" 2189 of 3358 peaks, 3183 of 4681 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 4.49E+06 set for 2131 atoms. - candid: peaks calibrate " ** list=1" 1390 upper limits added, 18/0 at lower/upper bound, average 3.56 A. - candid: write upl c13no_35-cycle3.upl Distance constraint file "c13no_35-cycle3.upl" written, 1390 upper limits, 2185 assignments. - candid: caltab Distance constraints: -2.99 A: 240 17.3% 3.00-3.99 A: 829 59.6% 4.00-4.99 A: 319 22.9% 5.00-5.99 A: 2 0.1% 6.00- A: 0 0.0% All: 1390 100.0% - candid: peaks select " ** list=2" 1169 of 3358 peaks, 1498 of 4681 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 1.03E+07 set for 2131 atoms. - candid: peaks calibrate " ** list=2" 712 upper limits added, 1/0 at lower/upper bound, average 4.03 A. - candid: write upl n15no_35-cycle3.upl Distance constraint file "n15no_35-cycle3.upl" written, 712 upper limits, 1015 assignments. - candid: caltab Distance constraints: -2.99 A: 13 1.8% 3.00-3.99 A: 321 45.1% 4.00-4.99 A: 363 51.0% 5.00-5.99 A: 15 2.1% 6.00- A: 0 0.0% All: 712 100.0% - candid: distance delete 1015 distance constraints deleted. - candid: read upl c13no_35-cycle3.upl append Distance constraint file "c13no_35-cycle3.upl" read, 1390 upper limits, 2185 assignments. - candid: read upl n15no_35-cycle3.upl append Distance constraint file "n15no_35-cycle3.upl" read, 712 upper limits, 1015 assignments. - candid: distance unique 421 duplicate distance constraints deleted. - candid: distance multiple 459 distance constraints deleted. - candid: write upl cycle3.upl Distance constraint file "cycle3.upl" written, 1222 upper limits, 2123 assignments. - candid: caltab Distance constraints: -2.99 A: 104 8.5% 3.00-3.99 A: 675 55.2% 4.00-4.99 A: 429 35.1% 5.00-5.99 A: 14 1.1% 6.00- A: 0 0.0% All: 1222 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, 1222 upper limits, 2123 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 52 s, f = 90.9938. Structure annealed in 52 s, f = 92.7752. Structure annealed in 53 s, f = 91.5611. Structure annealed in 54 s, f = 122.640. Structure annealed in 52 s, f = 112.343. Structure annealed in 53 s, f = 89.2149. Structure annealed in 54 s, f = 113.323. Structure annealed in 55 s, f = 123.433. Structure annealed in 56 s, f = 446.537. Structure annealed in 53 s, f = 84.9447. Structure annealed in 53 s, f = 104.667. Structure annealed in 54 s, f = 99.1891. Structure annealed in 56 s, f = 93.1834. Structure annealed in 55 s, f = 98.7450. Structure annealed in 54 s, f = 103.124. Structure annealed in 55 s, f = 88.1111. Structure annealed in 56 s, f = 88.6828. Structure annealed in 53 s, f = 93.0114. Structure annealed in 54 s, f = 99.2233. Structure annealed in 54 s, f = 106.040. Structure annealed in 54 s, f = 96.0473. Structure annealed in 55 s, f = 108.941. Structure annealed in 55 s, f = 122.262. Structure annealed in 55 s, f = 88.2252. Structure annealed in 52 s, f = 102.064. Structure annealed in 56 s, f = 388.061. Structure annealed in 53 s, f = 104.325. Structure annealed in 55 s, f = 127.820. Structure annealed in 54 s, f = 103.810. Structure annealed in 55 s, f = 88.2452. Structure annealed in 57 s, f = 102.128. Structure annealed in 55 s, f = 90.5522. Structure annealed in 54 s, f = 112.580. Structure annealed in 55 s, f = 105.237. Structure annealed in 54 s, f = 84.2560. Structure annealed in 52 s, f = 102.419. Structure annealed in 54 s, f = 120.737. Structure annealed in 54 s, f = 123.465. Structure annealed in 53 s, f = 85.8088. Structure annealed in 55 s, f = 101.378. Structure annealed in 54 s, f = 105.725. Structure annealed in 56 s, f = 107.468. Structure annealed in 54 s, f = 96.3621. Structure annealed in 55 s, f = 119.810. Structure annealed in 55 s, f = 115.158. Structure annealed in 53 s, f = 97.7300. Structure annealed in 53 s, f = 121.896. Structure annealed in 53 s, f = 93.3807. Structure annealed in 55 s, f = 94.6763. Structure annealed in 54 s, f = 94.4934. Structure annealed in 54 s, f = 121.010. Structure annealed in 56 s, f = 393.989. Structure annealed in 54 s, f = 109.395. Structure annealed in 54 s, f = 124.966. Structure annealed in 55 s, f = 89.9106. Structure annealed in 55 s, f = 109.713. Structure annealed in 53 s, f = 100.002. Structure annealed in 53 s, f = 105.633. Structure annealed in 56 s, f = 99.5014. Structure annealed in 54 s, f = 110.824. Structure annealed in 52 s, f = 113.414. Structure annealed in 53 s, f = 106.931. Structure annealed in 55 s, f = 102.048. Structure annealed in 54 s, f = 109.657. Structure annealed in 53 s, f = 129.677. Structure annealed in 53 s, f = 95.5821. Structure annealed in 54 s, f = 87.3892. Structure annealed in 54 s, f = 92.9877. Structure annealed in 54 s, f = 93.9110. Structure annealed in 52 s, f = 103.956. Structure annealed in 56 s, f = 96.1865. Structure annealed in 53 s, f = 96.5669. Structure annealed in 55 s, f = 115.768. Structure annealed in 56 s, f = 125.814. Structure annealed in 55 s, f = 143.433. Structure annealed in 54 s, f = 79.7056. Structure annealed in 58 s, f = 400.279. Structure annealed in 54 s, f = 93.8968. Structure annealed in 56 s, f = 431.618. Structure annealed in 57 s, f = 82.2171. Structure annealed in 54 s, f = 94.0147. Structure annealed in 53 s, f = 88.9536. Structure annealed in 53 s, f = 103.153. Structure annealed in 55 s, f = 101.852. Structure annealed in 54 s, f = 84.4396. Structure annealed in 55 s, f = 83.9870. Structure annealed in 57 s, f = 86.9819. Structure annealed in 55 s, f = 104.113. Structure annealed in 53 s, f = 112.479. Structure annealed in 55 s, f = 89.7504. Structure annealed in 56 s, f = 95.3343. Structure annealed in 54 s, f = 134.591. Structure annealed in 55 s, f = 83.0467. Structure annealed in 55 s, f = 97.3532. Structure annealed in 55 s, f = 82.1547. Structure annealed in 54 s, f = 93.5640. Structure annealed in 53 s, f = 99.1000. Structure annealed in 53 s, f = 114.816. Structure annealed in 53 s, f = 109.987. Structure annealed in 55 s, f = 132.852. 100 structures finished in 1368 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 79.71 41 95.9 2.12 57 43.2 0.57 30 405.2 34.11 2 82.15 45 95.7 1.94 60 40.9 0.51 29 415.7 35.89 3 82.22 44 94.1 1.98 56 45.0 0.88 30 427.6 30.35 4 83.05 47 99.8 1.39 60 48.3 0.64 33 465.1 33.25 5 83.99 45 97.9 1.79 53 45.5 0.93 37 455.4 27.34 6 84.26 43 96.9 2.03 56 47.2 0.58 29 408.7 33.36 7 84.44 42 97.9 2.18 62 46.8 0.52 35 431.5 30.03 8 84.94 39 97.0 2.08 61 47.2 0.62 32 453.9 33.35 9 85.81 43 92.0 2.30 55 44.1 0.89 34 461.0 31.51 10 86.98 45 94.5 2.14 65 48.1 0.86 31 422.6 29.38 11 87.39 43 95.6 2.29 57 46.2 0.67 30 394.1 23.45 12 88.11 46 101.9 1.87 63 47.3 0.51 32 432.3 36.19 13 88.23 46 97.1 2.01 61 45.4 0.89 29 404.8 27.62 14 88.25 48 94.8 2.01 58 49.4 0.56 32 436.3 29.44 15 88.68 48 98.9 2.13 67 44.3 0.46 30 444.1 34.32 16 88.95 42 93.6 2.28 55 43.7 0.68 35 499.9 34.43 17 89.21 49 97.3 2.10 62 47.6 0.89 32 419.5 27.05 18 89.75 51 95.1 2.31 54 44.4 0.89 29 423.0 27.61 19 89.91 49 98.6 2.11 61 48.4 0.60 38 420.7 25.12 20 90.55 42 97.5 2.13 51 44.8 0.51 37 544.0 43.62 Ave 86.33 45 96.6 2.06 59 45.9 0.68 32 438.3 31.37 +/- 3.00 3 2.2 0.21 4 2.1 0.16 3 34.4 4.51 Min 79.71 39 92.0 1.39 51 40.9 0.46 29 394.1 23.45 Max 90.55 51 101.9 2.31 67 49.4 0.93 38 544.0 43.62 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, 1222 upper limits, 2123 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 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 3358 peaks set. - candid:loadlists: peaks select none 0 of 3358 peaks, 0 of 3358 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 3358 peaks deleted. - candid:loadlists: peaks select "! *, *" 3358 of 3358 peaks, 3358 of 3358 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 : 1031 with multiple volume contributions : 578 eliminated by violation filter : 0 Peaks: selected : 2189 without assignment : 458 with assignment : 1731 with unique assignment : 1164 with multiple assignment : 567 with reference assignment : 1579 with identical reference assignment : 1001 with compatible reference assignment : 440 with incompatible reference assignment : 86 with additional reference assignment : 52 with additional assignment : 204 Atoms with eliminated volume contribution > 2.5: HB3 HIS+ 14 3.0 HA ASN 15 3.2 HG2 GLN 16 3.0 HG3 GLN 16 4.0 QD1 LEU 17 3.0 HD3 LYS+ 20 2.5 HB2 PHE 21 3.8 QD1 LEU 23 3.1 QB ALA 33 5.0 QG2 VAL 47 3.0 HD3 LYS+ 60 2.6 HB3 GLU- 75 3.1 QG2 VAL 87 3.8 HA ALA 93 2.8 QG1 VAL 99 6.0 QD1 ILE 100 3.0 QG2 THR 106 3.0 HG2 PRO 112 3.8 HG3 LYS+ 113 7.5 HB2 ASN 119 3.2 QG2 VAL 125 7.0 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 : 548 with multiple volume contributions : 300 eliminated by violation filter : 0 Peaks: selected : 1169 without assignment : 295 with assignment : 874 with unique assignment : 623 with multiple assignment : 251 with reference assignment : 783 with identical reference assignment : 540 with compatible reference assignment : 180 with incompatible reference assignment : 40 with additional reference assignment : 23 with additional assignment : 114 Atoms with eliminated volume contribution > 2.5: HN ALA 11 4.0 HN GLU- 12 2.5 HA ASN 15 3.4 HD22 ASN 15 3.0 HA ILE 19 3.0 HN LYS+ 20 3.0 HN SER 27 5.0 HE3 LYS+ 32 3.0 HN GLU- 75 3.9 HD21 ASN 89 3.0 HN LEU 90 3.0 HN LYS+ 108 3.0 HN LYS+ 110 3.0 HN LYS+ 117 6.0 - candid: peaks select " ** list=1" 2189 of 3358 peaks, 3100 of 4614 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 4.85E+06 set for 2131 atoms. - candid: peaks select " ** list=2" 1169 of 3358 peaks, 1514 of 4614 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 1.18E+07 set for 2131 atoms. - candid: peaks unassign ** Assignment of 4614 peaks deleted. - candid: peaks select ** 3358 of 3358 peaks, 3358 of 3358 assignments selected. - candid: peaks select " ** list=1" 2189 of 3358 peaks, 2994 of 4435 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 3.73E+06 set for 2131 atoms. - candid: peaks calibrate " ** list=1" 1348 upper limits added, 20/0 at lower/upper bound, average 3.45 A. - candid: write upl c13no_35-cycle4.upl Distance constraint file "c13no_35-cycle4.upl" written, 1348 upper limits, 1954 assignments. - candid: caltab Distance constraints: -2.99 A: 302 22.4% 3.00-3.99 A: 822 61.0% 4.00-4.99 A: 223 16.5% 5.00-5.99 A: 1 0.1% 6.00- A: 0 0.0% All: 1348 100.0% - candid: peaks select " ** list=2" 1169 of 3358 peaks, 1441 of 4435 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 9.43E+06 set for 2131 atoms. - candid: peaks calibrate " ** list=2" 702 upper limits added, 1/0 at lower/upper bound, average 3.97 A. - candid: write upl n15no_35-cycle4.upl Distance constraint file "n15no_35-cycle4.upl" written, 702 upper limits, 948 assignments. - candid: caltab Distance constraints: -2.99 A: 17 2.4% 3.00-3.99 A: 340 48.4% 4.00-4.99 A: 337 48.0% 5.00-5.99 A: 8 1.1% 6.00- A: 0 0.0% All: 702 100.0% - candid: distance delete 948 distance constraints deleted. - candid: read upl c13no_35-cycle4.upl append Distance constraint file "c13no_35-cycle4.upl" read, 1348 upper limits, 1954 assignments. - candid: read upl n15no_35-cycle4.upl append Distance constraint file "n15no_35-cycle4.upl" read, 702 upper limits, 948 assignments. - candid: distance unique 435 duplicate distance constraints deleted. - candid: distance multiple 437 distance constraints deleted. - candid: write upl cycle4.upl Distance constraint file "cycle4.upl" written, 1178 upper limits, 1832 assignments. - candid: caltab Distance constraints: -2.99 A: 138 11.7% 3.00-3.99 A: 685 58.1% 4.00-4.99 A: 350 29.7% 5.00-5.99 A: 5 0.4% 6.00- A: 0 0.0% All: 1178 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, 1178 upper limits, 1832 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 = 37.8686. Structure annealed in 50 s, f = 37.9648. Structure annealed in 50 s, f = 75.9792. Structure annealed in 50 s, f = 57.0711. Structure annealed in 50 s, f = 60.6921. Structure annealed in 49 s, f = 36.2623. Structure annealed in 50 s, f = 33.8888. Structure annealed in 50 s, f = 37.2810. Structure annealed in 51 s, f = 43.1185. Structure annealed in 49 s, f = 54.4542. Structure annealed in 50 s, f = 36.2823. Structure annealed in 51 s, f = 41.8095. Structure annealed in 50 s, f = 42.2784. Structure annealed in 50 s, f = 39.1484. Structure annealed in 50 s, f = 61.0521. Structure annealed in 50 s, f = 45.2010. Structure annealed in 51 s, f = 38.2864. Structure annealed in 50 s, f = 35.3863. Structure annealed in 49 s, f = 36.7429. Structure annealed in 50 s, f = 32.0333. Structure annealed in 49 s, f = 44.7548. Structure annealed in 50 s, f = 36.7895. Structure annealed in 50 s, f = 47.7597. Structure annealed in 50 s, f = 51.1559. Structure annealed in 50 s, f = 36.2374. Structure annealed in 50 s, f = 36.4465. Structure annealed in 50 s, f = 54.7208. Structure annealed in 50 s, f = 40.1937. Structure annealed in 54 s, f = 406.502. Structure annealed in 51 s, f = 47.5936. Structure annealed in 51 s, f = 41.6033. Structure annealed in 52 s, f = 56.0387. Structure annealed in 51 s, f = 35.8167. Structure annealed in 51 s, f = 38.2104. Structure annealed in 50 s, f = 54.3763. Structure annealed in 52 s, f = 84.0833. Structure annealed in 49 s, f = 44.7271. Structure annealed in 50 s, f = 47.9697. Structure annealed in 52 s, f = 39.7675. Structure annealed in 51 s, f = 43.4308. Structure annealed in 52 s, f = 35.1280. Structure annealed in 49 s, f = 50.1824. Structure annealed in 51 s, f = 36.9405. Structure annealed in 50 s, f = 36.2056. Structure annealed in 54 s, f = 370.917. Structure annealed in 49 s, f = 36.1407. Structure annealed in 51 s, f = 40.4283. Structure annealed in 50 s, f = 31.5224. Structure annealed in 50 s, f = 37.7415. Structure annealed in 50 s, f = 37.0259. Structure annealed in 51 s, f = 44.3720. Structure annealed in 49 s, f = 37.2046. Structure annealed in 51 s, f = 54.6883. Structure annealed in 50 s, f = 50.7565. Structure annealed in 50 s, f = 42.2648. Structure annealed in 50 s, f = 83.3037. Structure annealed in 50 s, f = 40.5114. Structure annealed in 51 s, f = 37.3221. Structure annealed in 49 s, f = 67.2777. Structure annealed in 49 s, f = 47.3289. Structure annealed in 50 s, f = 51.8956. Structure annealed in 51 s, f = 36.6480. Structure annealed in 52 s, f = 41.6087. Structure annealed in 53 s, f = 448.806. Structure annealed in 52 s, f = 48.7598. Structure annealed in 50 s, f = 37.3477. Structure annealed in 51 s, f = 49.9399. Structure annealed in 52 s, f = 415.890. Structure annealed in 50 s, f = 39.5859. Structure annealed in 50 s, f = 59.6130. Structure annealed in 52 s, f = 54.8717. Structure annealed in 51 s, f = 48.4999. Structure annealed in 49 s, f = 37.5736. Structure annealed in 49 s, f = 36.1991. Structure annealed in 52 s, f = 370.029. Structure annealed in 50 s, f = 38.8843. Structure annealed in 47 s, f = 35.3210. Structure annealed in 49 s, f = 39.0099. Structure annealed in 51 s, f = 40.7611. Structure annealed in 50 s, f = 36.1183. Structure annealed in 50 s, f = 63.5870. Structure annealed in 50 s, f = 49.5706. Structure annealed in 50 s, f = 35.2500. Structure annealed in 50 s, f = 38.3270. Structure annealed in 50 s, f = 47.2257. Structure annealed in 50 s, f = 60.2925. Structure annealed in 50 s, f = 34.4462. Structure annealed in 51 s, f = 52.6332. Structure annealed in 51 s, f = 38.5488. Structure annealed in 50 s, f = 52.4333. Structure annealed in 50 s, f = 34.9655. Structure annealed in 50 s, f = 35.4073. Structure annealed in 51 s, f = 365.554. Structure annealed in 49 s, f = 56.1344. Structure annealed in 50 s, f = 36.4121. Structure annealed in 50 s, f = 54.7265. Structure annealed in 51 s, f = 71.6245. Structure annealed in 50 s, f = 36.0960. Structure annealed in 50 s, f = 37.2099. Structure annealed in 51 s, f = 100.336. 100 structures finished in 1270 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 31.52 67 55.5 1.12 17 22.8 0.40 18 259.7 22.54 2 32.03 65 55.6 0.91 23 26.7 0.39 20 293.3 24.84 3 33.89 73 56.9 0.84 24 27.7 0.45 26 366.9 27.30 4 34.45 71 59.9 1.20 31 27.4 0.54 23 305.9 22.21 5 34.97 81 60.9 1.64 17 26.4 0.56 18 271.3 23.43 6 35.12 71 61.8 1.02 25 27.1 0.44 29 361.6 28.28 7 35.25 75 64.9 1.27 17 25.3 0.50 16 250.2 20.22 8 35.32 71 60.8 1.39 30 28.6 0.48 18 263.3 16.60 9 35.39 75 61.7 1.05 22 28.2 0.51 18 284.9 23.29 10 35.41 70 59.9 0.83 33 30.4 0.51 26 294.1 18.62 11 35.82 73 61.3 1.00 24 26.2 0.44 26 343.7 26.76 12 36.10 72 59.7 1.30 31 28.9 0.40 29 360.4 26.45 13 36.12 78 60.6 1.12 30 30.3 0.48 17 286.1 23.52 14 36.14 71 61.4 0.97 23 27.4 0.36 23 289.4 22.83 15 36.20 79 62.3 1.14 25 28.4 0.39 21 294.0 20.59 16 36.21 82 63.5 1.11 22 27.8 0.41 20 260.9 18.52 17 36.24 79 63.4 1.09 26 26.5 0.42 27 340.8 23.67 18 36.26 78 63.4 1.04 26 28.7 0.39 20 307.2 24.72 19 36.28 79 62.1 0.90 25 30.2 0.47 21 296.8 27.52 20 36.41 76 58.6 1.24 31 31.2 0.50 26 344.3 27.77 Ave 35.26 74 60.7 1.11 25 27.8 0.45 22 303.7 23.48 +/- 1.34 5 2.5 0.19 5 1.9 0.06 4 35.9 3.26 Min 31.52 65 55.5 0.83 17 22.8 0.36 16 250.2 16.60 Max 36.41 82 64.9 1.64 33 31.2 0.56 29 366.9 28.28 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, 1178 upper limits, 1832 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 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 3358 peaks set. - candid:loadlists: peaks select none 0 of 3358 peaks, 0 of 3358 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 3358 peaks deleted. - candid:loadlists: peaks select "! *, *" 3358 of 3358 peaks, 3358 of 3358 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 : 1125 with multiple volume contributions : 484 eliminated by violation filter : 0 Peaks: selected : 2189 without assignment : 456 with assignment : 1733 with unique assignment : 1244 with multiple assignment : 489 with reference assignment : 1579 with identical reference assignment : 1054 with compatible reference assignment : 380 with incompatible reference assignment : 93 with additional reference assignment : 52 with additional assignment : 206 Atoms with eliminated volume contribution > 2.5: HB3 HIS+ 14 3.0 HA ASN 15 3.1 HG2 GLN 16 3.0 HG3 GLN 16 4.0 HA LEU 17 2.6 QD1 LEU 17 2.5 HB2 PHE 21 4.0 QD1 LEU 23 3.4 QB ALA 33 5.0 QG2 VAL 47 3.0 HB3 LYS+ 63 3.1 HB3 GLU- 75 2.9 HB3 ASN 76 3.0 QG2 VAL 87 3.9 HA ALA 93 2.8 QG1 VAL 99 5.9 QD1 ILE 100 3.0 HG3 LYS+ 113 6.5 HB2 ASN 119 3.2 QG2 VAL 125 6.9 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 : 600 with multiple volume contributions : 248 eliminated by violation filter : 0 Peaks: selected : 1169 without assignment : 289 with assignment : 880 with unique assignment : 673 with multiple assignment : 207 with reference assignment : 783 with identical reference assignment : 578 with compatible reference assignment : 141 with incompatible reference assignment : 41 with additional reference assignment : 23 with additional assignment : 120 Atoms with eliminated volume contribution > 2.5: HN ALA 11 4.0 HN GLU- 12 2.6 HA ASN 15 3.4 HD22 ASN 15 3.0 HA ILE 19 3.0 HN LYS+ 20 3.0 HN SER 27 5.0 HE3 LYS+ 32 2.7 HN GLU- 75 4.7 HD21 ASN 89 3.0 HN LEU 90 3.0 HN LYS+ 108 2.9 HN LYS+ 110 3.0 HN LYS+ 117 5.0 - candid: peaks select " ** list=1" 2189 of 3358 peaks, 2922 of 4361 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 6.25E+06 set for 2131 atoms. - candid: peaks select " ** list=2" 1169 of 3358 peaks, 1439 of 4361 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 1.70E+07 set for 2131 atoms. - candid: peaks unassign ** Assignment of 4361 peaks deleted. - candid: peaks select ** 3358 of 3358 peaks, 3358 of 3358 assignments selected. - candid: peaks select " ** list=1" 2189 of 3358 peaks, 2844 of 4229 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 4.27E+06 set for 2131 atoms. - candid: peaks calibrate " ** list=1" 1335 upper limits added, 17/0 at lower/upper bound, average 3.53 A. - candid: write upl c13no_35-cycle5.upl Distance constraint file "c13no_35-cycle5.upl" written, 1335 upper limits, 1791 assignments. - candid: caltab Distance constraints: -2.99 A: 251 18.8% 3.00-3.99 A: 793 59.4% 4.00-4.99 A: 288 21.6% 5.00-5.99 A: 2 0.1% 6.00- A: 0 0.0% All: 1335 100.0% - candid: peaks select " ** list=2" 1169 of 3358 peaks, 1385 of 4229 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 1.11E+07 set for 2131 atoms. - candid: peaks calibrate " ** list=2" 701 upper limits added, 0/1 at lower/upper bound, average 4.08 A. - candid: write upl n15no_35-cycle5.upl Distance constraint file "n15no_35-cycle5.upl" written, 701 upper limits, 891 assignments. - candid: caltab Distance constraints: -2.99 A: 13 1.9% 3.00-3.99 A: 292 41.7% 4.00-4.99 A: 377 53.8% 5.00-5.99 A: 19 2.7% 6.00- A: 0 0.0% All: 701 100.0% - candid: distance delete 891 distance constraints deleted. - candid: read upl c13no_35-cycle5.upl append Distance constraint file "c13no_35-cycle5.upl" read, 1335 upper limits, 1791 assignments. - candid: read upl n15no_35-cycle5.upl append Distance constraint file "n15no_35-cycle5.upl" read, 701 upper limits, 891 assignments. - candid: distance unique 471 duplicate distance constraints deleted. - candid: distance multiple 444 distance constraints deleted. - candid: write upl cycle5.upl Distance constraint file "cycle5.upl" written, 1121 upper limits, 1609 assignments. - candid: caltab Distance constraints: -2.99 A: 107 9.5% 3.00-3.99 A: 606 54.1% 4.00-4.99 A: 394 35.1% 5.00-5.99 A: 14 1.2% 6.00- A: 0 0.0% All: 1121 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, 1121 upper limits, 1609 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 = 273.434. Structure annealed in 48 s, f = 16.7719. Structure annealed in 47 s, f = 19.2779. Structure annealed in 48 s, f = 39.3798. Structure annealed in 47 s, f = 19.4835. Structure annealed in 48 s, f = 25.6719. Structure annealed in 47 s, f = 20.7334. Structure annealed in 47 s, f = 26.4431. Structure annealed in 48 s, f = 14.8894. Structure annealed in 48 s, f = 25.4614. Structure annealed in 47 s, f = 47.7823. Structure annealed in 47 s, f = 17.8520. Structure annealed in 49 s, f = 20.2615. Structure annealed in 47 s, f = 35.6278. Structure annealed in 47 s, f = 26.6436. Structure annealed in 48 s, f = 16.9358. Structure annealed in 47 s, f = 14.7151. Structure annealed in 47 s, f = 17.4122. Structure annealed in 47 s, f = 18.2899. Structure annealed in 48 s, f = 16.9682. Structure annealed in 48 s, f = 16.1623. Structure annealed in 47 s, f = 18.0691. Structure annealed in 48 s, f = 28.5529. Structure annealed in 46 s, f = 25.1260. Structure annealed in 47 s, f = 16.8270. Structure annealed in 47 s, f = 20.3717. Structure annealed in 48 s, f = 19.9437. Structure annealed in 48 s, f = 18.5578. Structure annealed in 47 s, f = 21.8585. Structure annealed in 48 s, f = 28.0746. Structure annealed in 48 s, f = 25.6430. Structure annealed in 47 s, f = 18.8626. Structure annealed in 49 s, f = 15.9447. Structure annealed in 47 s, f = 18.9249. Structure annealed in 47 s, f = 16.8906. Structure annealed in 46 s, f = 15.3988. Structure annealed in 48 s, f = 14.3518. Structure annealed in 48 s, f = 23.1156. Structure annealed in 48 s, f = 19.5449. Structure annealed in 48 s, f = 17.4355. Structure annealed in 46 s, f = 15.6596. Structure annealed in 47 s, f = 25.1470. Structure annealed in 49 s, f = 17.2704. Structure annealed in 47 s, f = 58.6142. Structure annealed in 51 s, f = 302.192. Structure annealed in 48 s, f = 18.2308. Structure annealed in 47 s, f = 29.1835. Structure annealed in 49 s, f = 97.1455. Structure annealed in 48 s, f = 20.5025. Structure annealed in 48 s, f = 22.0480. Structure annealed in 49 s, f = 16.4656. Structure annealed in 48 s, f = 14.5120. Structure annealed in 48 s, f = 17.7409. Structure annealed in 49 s, f = 29.3256. Structure annealed in 49 s, f = 15.5017. Structure annealed in 48 s, f = 39.3352. Structure annealed in 48 s, f = 17.9146. Structure annealed in 47 s, f = 24.7262. Structure annealed in 47 s, f = 26.5618. Structure annealed in 48 s, f = 22.3212. Structure annealed in 48 s, f = 16.0190. Structure annealed in 48 s, f = 19.2194. Structure annealed in 46 s, f = 18.9845. Structure annealed in 48 s, f = 18.5199. Structure annealed in 48 s, f = 17.5904. Structure annealed in 48 s, f = 15.9900. Structure annealed in 47 s, f = 17.0408. Structure annealed in 48 s, f = 21.0634. Structure annealed in 47 s, f = 14.3248. Structure annealed in 47 s, f = 25.8196. Structure annealed in 47 s, f = 110.467. Structure annealed in 47 s, f = 15.9025. Structure annealed in 48 s, f = 20.0620. Structure annealed in 49 s, f = 50.0492. Structure annealed in 51 s, f = 297.225. Structure annealed in 49 s, f = 16.3397. Structure annealed in 47 s, f = 16.9472. Structure annealed in 48 s, f = 21.0840. Structure annealed in 48 s, f = 16.6572. Structure annealed in 49 s, f = 41.0211. Structure annealed in 47 s, f = 25.6469. Structure annealed in 48 s, f = 18.7177. Structure annealed in 47 s, f = 28.0234. Structure annealed in 48 s, f = 16.3700. Structure annealed in 48 s, f = 23.0895. Structure annealed in 48 s, f = 17.0149. Structure annealed in 48 s, f = 18.2264. Structure annealed in 47 s, f = 18.6486. Structure annealed in 46 s, f = 16.6525. Structure annealed in 47 s, f = 16.4176. Structure annealed in 49 s, f = 14.8902. Structure annealed in 46 s, f = 26.0472. Structure annealed in 46 s, f = 16.1871. Structure annealed in 49 s, f = 16.2231. Structure annealed in 47 s, f = 14.9250. Structure annealed in 47 s, f = 28.6624. Structure annealed in 47 s, f = 29.4442. Structure annealed in 48 s, f = 15.3272. Structure annealed in 49 s, f = 25.4304. Structure annealed in 48 s, f = 29.7100. 100 structures finished in 1197 s (11 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 14.32 107 30.8 1.16 8 14.9 0.34 14 196.4 21.02 2 14.35 115 32.0 0.81 10 16.1 0.37 11 175.7 14.84 3 14.51 118 31.7 0.91 13 15.6 0.38 11 174.6 16.75 4 14.72 110 31.3 0.89 11 16.0 0.38 11 179.5 13.77 5 14.89 119 34.2 0.79 9 14.8 0.29 17 204.7 15.61 6 14.89 112 32.0 0.88 8 16.0 0.37 8 177.1 17.01 7 14.93 126 34.1 0.78 10 16.6 0.40 12 203.8 13.74 8 15.33 120 35.0 0.71 9 16.1 0.35 11 181.3 17.56 9 15.40 110 33.6 1.01 10 14.9 0.30 7 154.0 16.49 10 15.50 112 32.8 0.76 14 16.9 0.47 8 159.9 18.67 11 15.66 104 29.5 0.85 18 16.5 0.51 15 203.5 15.45 12 15.90 123 35.0 0.78 8 16.7 0.38 19 221.8 13.96 13 15.94 124 34.4 0.67 10 17.2 0.36 17 220.6 15.02 14 15.99 119 35.3 0.71 11 16.6 0.34 13 195.8 15.06 15 16.02 119 34.3 0.87 11 16.1 0.29 14 205.1 12.10 16 16.16 127 35.4 0.73 13 17.7 0.29 17 191.6 17.51 17 16.19 119 33.3 0.68 12 19.2 0.39 11 176.7 13.76 18 16.22 118 31.2 0.84 15 17.8 0.46 16 222.2 15.88 19 16.34 121 35.2 0.78 11 16.1 0.38 14 201.1 16.16 20 16.37 120 34.1 0.83 13 17.4 0.43 12 193.4 14.72 Ave 15.48 117 33.3 0.82 11 16.5 0.37 13 191.9 15.75 +/- 0.68 6 1.7 0.11 3 1.0 0.06 3 18.9 1.97 Min 14.32 104 29.5 0.67 8 14.8 0.29 7 154.0 12.10 Max 16.37 127 35.4 1.16 18 19.2 0.51 19 222.2 21.02 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, 1121 upper limits, 1609 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 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 3358 peaks set. - candid:loadlists: peaks select none 0 of 3358 peaks, 0 of 3358 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 3358 peaks deleted. - candid:loadlists: peaks select "! *, *" 3358 of 3358 peaks, 3358 of 3358 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 : 1190 with multiple volume contributions : 419 eliminated by violation filter : 0 Peaks: selected : 2189 without assignment : 461 with assignment : 1728 with unique assignment : 1298 with multiple assignment : 430 with reference assignment : 1579 with identical reference assignment : 1102 with compatible reference assignment : 327 with incompatible reference assignment : 95 with additional reference assignment : 55 with additional assignment : 204 Atoms with eliminated volume contribution > 2.5: HB3 HIS+ 14 3.0 HA ASN 15 3.3 HG2 GLN 16 3.0 HG3 GLN 16 3.9 HA LEU 17 2.6 HB2 PHE 21 3.9 QD1 LEU 23 3.1 QB ALA 33 4.9 QG2 VAL 47 3.0 HB3 GLU- 75 2.8 HB3 ASN 76 3.0 HB3 SER 85 2.9 QG2 VAL 87 3.8 QG1 VAL 99 6.0 QD1 ILE 100 3.0 HG3 LYS+ 113 6.9 HB2 ASN 119 3.0 QG2 VAL 125 6.8 HB3 MET 126 3.4 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 : 648 with multiple volume contributions : 200 eliminated by violation filter : 0 Peaks: selected : 1169 without assignment : 294 with assignment : 875 with unique assignment : 705 with multiple assignment : 170 with reference assignment : 783 with identical reference assignment : 597 with compatible reference assignment : 119 with incompatible reference assignment : 42 with additional reference assignment : 25 with additional assignment : 117 Atoms with eliminated volume contribution > 2.5: HN ALA 11 3.0 HA ASN 15 3.2 HD22 ASN 15 3.0 HA ILE 19 3.0 HN LYS+ 20 2.9 HN SER 27 5.0 HE3 LYS+ 32 3.0 HA LEU 74 2.6 HN GLU- 75 4.8 HD21 ASN 89 2.9 HN LEU 90 3.0 HN LYS+ 108 2.8 HN LYS+ 110 2.9 HN LYS+ 113 2.9 HN LYS+ 117 4.8 - candid: peaks select " ** list=1" 2189 of 3358 peaks, 2810 of 4192 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 2.14E+07 set for 2131 atoms. - candid: peaks select " ** list=2" 1169 of 3358 peaks, 1382 of 4192 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 1.05E+08 set for 2131 atoms. - candid: peaks unassign ** Assignment of 4192 peaks deleted. - candid: peaks select ** 3358 of 3358 peaks, 3358 of 3358 assignments selected. - candid: peaks select " ** list=1" 2189 of 3358 peaks, 2745 of 4085 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 6.31E+06 set for 2131 atoms. - candid: peaks calibrate " ** list=1" 1346 upper limits added, 10/0 at lower/upper bound, average 3.77 A. - candid: write upl c13no_35-cycle6.upl Distance constraint file "c13no_35-cycle6.upl" written, 1346 upper limits, 1703 assignments. - candid: caltab Distance constraints: -2.99 A: 135 10.0% 3.00-3.99 A: 742 55.1% 4.00-4.99 A: 448 33.3% 5.00-5.99 A: 21 1.6% 6.00- A: 0 0.0% All: 1346 100.0% - candid: peaks select " ** list=2" 1169 of 3358 peaks, 1340 of 4085 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 1.64E+07 set for 2131 atoms. - candid: peaks calibrate " ** list=2" 703 upper limits added, 0/7 at lower/upper bound, average 4.35 A. - candid: write upl n15no_35-cycle6.upl Distance constraint file "n15no_35-cycle6.upl" written, 703 upper limits, 848 assignments. - candid: caltab Distance constraints: -2.99 A: 7 1.0% 3.00-3.99 A: 161 22.9% 4.00-4.99 A: 469 66.7% 5.00-5.99 A: 66 9.4% 6.00- A: 0 0.0% All: 703 100.0% - candid: distance delete 848 distance constraints deleted. - candid: read upl c13no_35-cycle6.upl append Distance constraint file "c13no_35-cycle6.upl" read, 1346 upper limits, 1703 assignments. - candid: read upl n15no_35-cycle6.upl append Distance constraint file "n15no_35-cycle6.upl" read, 703 upper limits, 848 assignments. - candid: distance unique 511 duplicate distance constraints deleted. - candid: distance multiple 502 distance constraints deleted. - candid: write upl cycle6.upl Distance constraint file "cycle6.upl" written, 1036 upper limits, 1388 assignments. - candid: caltab Distance constraints: -2.99 A: 50 4.8% 3.00-3.99 A: 444 42.9% 4.00-4.99 A: 492 47.5% 5.00-5.99 A: 50 4.8% 6.00- A: 0 0.0% All: 1036 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, 1036 upper limits, 1388 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 = 11.6391. Structure annealed in 45 s, f = 13.3412. Structure annealed in 44 s, f = 11.5944. Structure annealed in 45 s, f = 9.00873. Structure annealed in 44 s, f = 26.2318. Structure annealed in 46 s, f = 24.8896. Structure annealed in 44 s, f = 8.94690. Structure annealed in 46 s, f = 26.1770. Structure annealed in 45 s, f = 25.5645. Structure annealed in 45 s, f = 9.95339. Structure annealed in 45 s, f = 9.10329. Structure annealed in 46 s, f = 10.3688. Structure annealed in 45 s, f = 10.2236. Structure annealed in 44 s, f = 9.67972. Structure annealed in 45 s, f = 12.1959. Structure annealed in 45 s, f = 12.1700. Structure annealed in 44 s, f = 9.22838. Structure annealed in 44 s, f = 11.0405. Structure annealed in 44 s, f = 10.2071. Structure annealed in 45 s, f = 9.68317. Structure annealed in 45 s, f = 30.8166. Structure annealed in 45 s, f = 10.0256. Structure annealed in 44 s, f = 28.3798. Structure annealed in 45 s, f = 30.4726. Structure annealed in 45 s, f = 10.6486. Structure annealed in 49 s, f = 250.955. Structure annealed in 45 s, f = 15.4077. Structure annealed in 45 s, f = 12.5058. Structure annealed in 44 s, f = 10.1127. Structure annealed in 44 s, f = 12.8350. Structure annealed in 44 s, f = 14.9296. Structure annealed in 45 s, f = 9.85777. Structure annealed in 46 s, f = 10.5765. Structure annealed in 45 s, f = 13.5520. Structure annealed in 44 s, f = 27.0849. Structure annealed in 46 s, f = 25.5947. Structure annealed in 45 s, f = 34.6695. Structure annealed in 48 s, f = 290.654. Structure annealed in 46 s, f = 9.89657. Structure annealed in 46 s, f = 9.95034. Structure annealed in 45 s, f = 12.3731. Structure annealed in 45 s, f = 13.0916. Structure annealed in 45 s, f = 12.4556. Structure annealed in 44 s, f = 9.10964. Structure annealed in 46 s, f = 10.4297. Structure annealed in 44 s, f = 9.40917. Structure annealed in 44 s, f = 12.1913. Structure annealed in 44 s, f = 9.72693. Structure annealed in 48 s, f = 281.776. Structure annealed in 44 s, f = 25.3048. Structure annealed in 45 s, f = 12.5625. Structure annealed in 45 s, f = 11.1004. Structure annealed in 44 s, f = 30.7080. Structure annealed in 44 s, f = 30.5420. Structure annealed in 44 s, f = 9.68810. Structure annealed in 45 s, f = 12.5451. Structure annealed in 45 s, f = 8.86146. Structure annealed in 45 s, f = 9.32679. Structure annealed in 45 s, f = 28.0157. Structure annealed in 46 s, f = 28.9568. Structure annealed in 45 s, f = 9.49135. Structure annealed in 46 s, f = 9.86392. Structure annealed in 46 s, f = 26.9118. Structure annealed in 46 s, f = 11.8559. Structure annealed in 46 s, f = 12.7090. Structure annealed in 45 s, f = 9.17959. Structure annealed in 44 s, f = 8.86279. Structure annealed in 49 s, f = 365.009. Structure annealed in 45 s, f = 9.27951. Structure annealed in 46 s, f = 11.0133. Structure annealed in 47 s, f = 220.367. Structure annealed in 46 s, f = 9.17676. Structure annealed in 46 s, f = 10.7864. Structure annealed in 45 s, f = 10.3093. Structure annealed in 45 s, f = 27.3512. Structure annealed in 47 s, f = 34.2613. Structure annealed in 45 s, f = 26.7170. Structure annealed in 45 s, f = 12.2594. Structure annealed in 45 s, f = 13.8147. Structure annealed in 45 s, f = 10.2346. Structure annealed in 44 s, f = 10.2531. Structure annealed in 45 s, f = 9.94066. Structure annealed in 45 s, f = 11.4154. Structure annealed in 46 s, f = 15.6215. Structure annealed in 46 s, f = 10.7528. Structure annealed in 44 s, f = 14.1265. Structure annealed in 46 s, f = 27.5042. Structure annealed in 45 s, f = 9.76445. Structure annealed in 45 s, f = 9.86880. Structure annealed in 45 s, f = 25.4492. Structure annealed in 45 s, f = 15.6538. Structure annealed in 46 s, f = 34.6597. Structure annealed in 45 s, f = 45.8101. Structure annealed in 45 s, f = 10.1200. Structure annealed in 45 s, f = 25.3205. Structure annealed in 45 s, f = 14.1793. Structure annealed in 45 s, f = 12.9701. Structure annealed in 45 s, f = 12.0597. Structure annealed in 45 s, f = 17.3689. Structure annealed in 45 s, f = 11.5799. 100 structures finished in 1140 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 8.86 60 17.8 0.69 10 11.7 0.34 6 149.9 16.62 2 8.86 54 16.7 0.78 7 10.9 0.36 6 150.0 19.06 3 8.95 60 18.5 0.67 6 10.0 0.28 10 151.5 18.22 4 9.01 59 18.7 0.72 6 12.2 0.26 7 158.9 16.65 5 9.10 57 18.5 0.70 8 10.4 0.36 7 132.4 17.11 6 9.11 48 16.5 0.71 7 10.7 0.30 8 164.4 16.49 7 9.18 60 18.2 0.66 8 10.6 0.26 8 170.3 19.40 8 9.18 64 18.0 0.73 8 11.1 0.29 7 154.6 15.02 9 9.23 52 17.7 0.73 10 11.6 0.34 8 148.5 15.57 10 9.28 52 16.6 0.71 5 11.2 0.30 11 183.5 16.54 11 9.33 66 18.9 0.77 6 12.2 0.30 7 151.8 17.00 12 9.41 56 18.9 0.81 6 9.8 0.37 7 140.8 17.25 13 9.49 58 17.0 0.68 6 11.4 0.28 13 176.5 17.95 14 9.68 59 18.6 0.73 5 11.2 0.44 8 150.4 15.94 15 9.68 60 18.4 0.72 10 12.1 0.29 7 159.4 15.83 16 9.69 57 18.2 0.63 9 12.1 0.30 13 201.6 17.80 17 9.73 64 19.5 0.64 7 11.7 0.29 9 177.0 19.08 18 9.76 71 20.0 0.71 8 11.5 0.32 8 158.1 16.59 19 9.86 64 19.0 0.69 7 12.2 0.27 10 161.7 18.57 20 9.86 61 19.1 0.70 4 10.3 0.37 7 135.3 17.95 Ave 9.36 59 18.2 0.71 7 11.2 0.32 8 158.8 17.23 +/- 0.33 5 0.9 0.04 2 0.7 0.04 2 16.3 1.21 Min 8.86 48 16.5 0.63 4 9.8 0.26 6 132.4 15.02 Max 9.86 71 20.0 0.81 10 12.2 0.44 13 201.6 19.40 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, 1036 upper limits, 1388 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 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 3358 peaks set. - candid:loadlists: peaks select none 0 of 3358 peaks, 0 of 3358 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 3358 peaks deleted. - candid:loadlists: peaks select "! *, *" 3358 of 3358 peaks, 3358 of 3358 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 : 1577 with multiple volume contributions : 0 eliminated by violation filter : 32 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 : 169 with additional reference assignment : 71 with additional assignment : 192 Atoms with eliminated volume contribution > 2.5: HB3 HIS+ 14 2.9 HA ASN 15 4.3 HG3 GLN 16 2.8 HB3 GLU- 18 3.3 HD3 LYS+ 20 2.9 HB2 PHE 21 3.6 QD1 LEU 23 2.5 QB ALA 33 3.7 HA LYS+ 44 2.5 QG2 VAL 47 3.0 QG2 ILE 48 3.0 QD2 LEU 67 2.8 HB3 SER 85 2.5 QG2 VAL 87 3.3 QG1 VAL 99 4.7 QD1 ILE 100 2.7 HG3 LYS+ 113 3.9 HD2 PRO 116 3.0 HB2 ASN 119 2.8 QG2 VAL 125 5.0 HB3 MET 126 3.3 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 : 680 with compatible reference assignment : 0 with incompatible reference assignment : 75 with additional reference assignment : 28 with additional assignment : 106 Atoms with eliminated volume contribution > 2.5: HN ALA 11 3.9 HA ASN 15 2.9 HD22 ASN 15 3.0 HA ILE 19 3.0 HN LYS+ 20 2.5 HA LEU 23 3.4 HN SER 27 4.9 HE3 LYS+ 32 2.9 HN GLU- 75 5.4 HD21 ASN 89 2.9 HN LEU 90 2.9 HN GLY 114 2.6 - candid: peaks select " ** list=1" 2189 of 3358 peaks, 2189 of 3358 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 2.83E+07 set for 2131 atoms. - candid: peaks select " ** list=2" 1169 of 3358 peaks, 1169 of 3358 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 4.98E+07 set for 2131 atoms. - candid: peaks unassign ** Assignment of 3358 peaks deleted. - candid: peaks select ** 3358 of 3358 peaks, 3358 of 3358 assignments selected. - candid: peaks select " ** list=1" 2189 of 3358 peaks, 2189 of 3358 assignments selected. - candid: write peaks c13no_35-cycle7.peaks Peak list "c13no_35-cycle7.peaks" written, 2189 peaks, 1618 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 7.43E+06 set for 2131 atoms. - candid: peaks calibrate " ** list=1" 1320 upper limits added, 8/1 at lower/upper bound, average 3.88 A. - candid: write upl c13no_35-cycle7.upl Distance constraint file "c13no_35-cycle7.upl" written, 1320 upper limits, 1320 assignments. - candid: caltab Distance constraints: -2.99 A: 98 7.4% 3.00-3.99 A: 655 49.6% 4.00-4.99 A: 530 40.2% 5.00-5.99 A: 37 2.8% 6.00- A: 0 0.0% All: 1320 100.0% - candid: peaks select " ** list=2" 1169 of 3358 peaks, 1169 of 3358 assignments selected. - candid: write peaks n15no_35-cycle7.peaks Peak list "n15no_35-cycle7.peaks" written, 1169 peaks, 818 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=2 percentage=pcal(cycle) Calibration constant 1.96E+07 set for 2131 atoms. - candid: peaks calibrate " ** list=2" 696 upper limits added, 0/18 at lower/upper bound, average 4.48 A. - candid: write upl n15no_35-cycle7.upl Distance constraint file "n15no_35-cycle7.upl" written, 696 upper limits, 696 assignments. - candid: caltab Distance constraints: -2.99 A: 6 0.9% 3.00-3.99 A: 112 16.1% 4.00-4.99 A: 464 66.7% 5.00-5.99 A: 114 16.4% 6.00- A: 0 0.0% All: 696 100.0% - candid: distance delete 696 distance constraints deleted. - candid: read upl c13no_35-cycle7.upl append Distance constraint file "c13no_35-cycle7.upl" read, 1320 upper limits, 1320 assignments. - candid: read upl n15no_35-cycle7.upl append Distance constraint file "n15no_35-cycle7.upl" read, 696 upper limits, 696 assignments. - candid: distance unique 615 duplicate distance constraints deleted. - candid: distance multiple 482 distance constraints deleted. - candid: write upl cycle7.upl Distance constraint file "cycle7.upl" written, 919 upper limits, 919 assignments. - candid: caltab Distance constraints: -2.99 A: 30 3.3% 3.00-3.99 A: 341 37.1% 4.00-4.99 A: 466 50.7% 5.00-5.99 A: 82 8.9% 6.00- A: 0 0.0% All: 919 100.0% - 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, 919 upper limits, 919 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 42 s, f = 10.3254. Structure annealed in 40 s, f = 10.3333. Structure annealed in 40 s, f = 31.6520. Structure annealed in 40 s, f = 11.2622. Structure annealed in 40 s, f = 13.2044. Structure annealed in 40 s, f = 9.54222. Structure annealed in 42 s, f = 11.2086. Structure annealed in 42 s, f = 13.2244. Structure annealed in 42 s, f = 36.2704. Structure annealed in 40 s, f = 10.0654. Structure annealed in 41 s, f = 10.8861. Structure annealed in 40 s, f = 13.7623. Structure annealed in 41 s, f = 10.4297. Structure annealed in 43 s, f = 220.962. Structure annealed in 41 s, f = 26.2174. Structure annealed in 40 s, f = 11.3715. Structure annealed in 40 s, f = 10.5505. Structure annealed in 43 s, f = 39.4409. Structure annealed in 44 s, f = 235.421. Structure annealed in 40 s, f = 11.2681. Structure annealed in 41 s, f = 28.3448. Structure annealed in 41 s, f = 39.1202. Structure annealed in 41 s, f = 12.3196. Structure annealed in 41 s, f = 11.1819. Structure annealed in 41 s, f = 14.7417. Structure annealed in 40 s, f = 12.6089. Structure annealed in 40 s, f = 27.4854. Structure annealed in 40 s, f = 10.2067. Structure annealed in 40 s, f = 13.2419. Structure annealed in 41 s, f = 16.8642. Structure annealed in 40 s, f = 12.7467. Structure annealed in 40 s, f = 10.3229. Structure annealed in 40 s, f = 31.5247. Structure annealed in 39 s, f = 12.8029. Structure annealed in 41 s, f = 10.6608. Structure annealed in 40 s, f = 11.1767. Structure annealed in 41 s, f = 38.5680. Structure annealed in 40 s, f = 28.1413. Structure annealed in 41 s, f = 25.4032. Structure annealed in 39 s, f = 12.2199. Structure annealed in 41 s, f = 15.4931. Structure annealed in 40 s, f = 28.1892. Structure annealed in 40 s, f = 11.6745. Structure annealed in 40 s, f = 13.9659. Structure annealed in 40 s, f = 10.5467. Structure annealed in 40 s, f = 9.51804. Structure annealed in 40 s, f = 14.9495. Structure annealed in 40 s, f = 10.4679. Structure annealed in 41 s, f = 12.0248. Structure annealed in 40 s, f = 19.6357. Structure annealed in 40 s, f = 13.2099. Structure annealed in 41 s, f = 11.2575. Structure annealed in 40 s, f = 9.47884. Structure annealed in 42 s, f = 229.935. Structure annealed in 40 s, f = 16.6827. Structure annealed in 40 s, f = 12.1663. Structure annealed in 40 s, f = 10.3819. Structure annealed in 42 s, f = 197.923. Structure annealed in 41 s, f = 13.5901. Structure annealed in 40 s, f = 31.3681. Structure annealed in 40 s, f = 11.0653. Structure annealed in 42 s, f = 222.441. Structure annealed in 40 s, f = 9.74956. Structure annealed in 40 s, f = 63.5628. Structure annealed in 41 s, f = 87.8220. Structure annealed in 40 s, f = 14.1385. Structure annealed in 40 s, f = 12.3579. Structure annealed in 42 s, f = 10.9606. Structure annealed in 41 s, f = 9.82161. Structure annealed in 41 s, f = 14.4249. Structure annealed in 40 s, f = 16.2647. Structure annealed in 40 s, f = 27.2001. Structure annealed in 41 s, f = 15.6407. Structure annealed in 41 s, f = 10.7339. Structure annealed in 40 s, f = 15.1338. Structure annealed in 41 s, f = 24.0751. Structure annealed in 40 s, f = 11.7559. Structure annealed in 40 s, f = 8.99412. Structure annealed in 39 s, f = 9.35214. Structure annealed in 41 s, f = 12.9303. Structure annealed in 41 s, f = 11.6748. Structure annealed in 41 s, f = 9.71852. Structure annealed in 39 s, f = 10.5167. Structure annealed in 40 s, f = 11.9893. Structure annealed in 40 s, f = 11.7207. Structure annealed in 41 s, f = 9.64514. Structure annealed in 40 s, f = 26.2073. Structure annealed in 41 s, f = 9.53961. Structure annealed in 41 s, f = 10.0957. Structure annealed in 41 s, f = 27.9865. Structure annealed in 39 s, f = 16.4419. Structure annealed in 41 s, f = 11.7341. Structure annealed in 40 s, f = 17.5938. Structure annealed in 40 s, f = 14.3883. Structure annealed in 41 s, f = 41.7643. Structure annealed in 41 s, f = 12.7467. Structure annealed in 41 s, f = 11.3403. Structure annealed in 40 s, f = 11.0128. Structure annealed in 40 s, f = 10.4183. Structure annealed in 42 s, f = 13.7941. 100 structures finished in 1023 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 8.99 42 16.0 0.77 6 8.3 0.31 13 159.2 17.08 2 9.35 50 16.3 0.72 7 9.3 0.31 13 158.6 17.10 3 9.48 50 16.5 0.85 9 9.8 0.27 11 161.5 18.20 4 9.52 45 15.7 0.77 7 9.6 0.31 11 164.7 15.86 5 9.54 55 18.1 0.80 6 9.5 0.29 11 154.4 17.55 6 9.54 52 17.2 0.83 7 10.2 0.29 12 151.5 17.08 7 9.64 55 18.7 0.78 7 9.4 0.28 10 154.3 15.93 8 9.72 54 16.9 0.75 6 9.7 0.31 13 167.6 17.43 9 9.75 53 17.9 0.78 7 9.0 0.30 11 153.9 17.76 10 9.82 56 18.3 0.78 7 10.4 0.30 10 173.1 16.35 11 10.07 46 16.9 0.88 6 10.5 0.35 10 166.3 16.89 12 10.10 62 18.8 0.85 6 10.1 0.31 12 171.7 15.98 13 10.21 56 18.4 0.71 8 10.3 0.31 12 179.7 16.55 14 10.32 47 17.0 0.72 10 9.1 0.37 12 179.9 16.24 15 10.33 60 19.2 0.79 7 11.1 0.30 10 150.9 16.94 16 10.33 63 19.2 0.89 8 10.0 0.38 8 149.3 14.32 17 10.38 45 17.2 0.74 10 10.7 0.31 11 167.6 16.70 18 10.42 57 17.6 0.79 7 11.1 0.32 11 178.1 17.13 19 10.43 65 19.9 0.76 6 10.6 0.29 9 162.2 16.98 20 10.47 61 18.6 0.74 8 9.8 0.42 13 161.4 17.40 Ave 9.92 54 17.7 0.79 7 9.9 0.32 11 163.3 16.77 +/- 0.43 6 1.1 0.05 1 0.7 0.04 1 9.4 0.83 Min 8.99 42 15.7 0.71 6 8.3 0.27 8 149.3 14.32 Max 10.47 65 19.9 0.89 10 11.1 0.42 13 179.9 18.20 Overview file "cycle7.ovw" written. DG coordinate file "cycle7.cor" written, 20 conformers. cyana>