___________________________________________________________________ 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, 99 residues. cyana> - CANDID: candid peaks=c13no_unfold2,c13no_ar,n15no_candid prot=at3g01050 calcula tion=ANNEAL ======================= Check ======================== - candid: peakcheck peaks=c13no_unfold2,c13no_ar,n15no_candid prot=at3g01050 ------------------------------------------------------------ Peak list : c13no_unfold2 Proton list: at3g01050 - peakcheck: read prot at3g01050 unknown=warn *** WARNING: Illegal residue number 2. *** WARNING: Illegal residue number 3. *** WARNING: Illegal residue number 4. *** WARNING: Illegal residue number 5. *** WARNING: Illegal residue number 6. *** WARNING: Illegal residue number 7. *** WARNING: Illegal residue number 8. *** WARNING: Illegal residue number 9. *** WARNING: Illegal residue number 109. *** WARNING: Illegal residue number 110. *** WARNING: Illegal residue number 111. *** WARNING: Illegal residue number 113. *** WARNING: Illegal residue number 114. *** WARNING: Illegal residue number 115. *** WARNING: Illegal residue number 117. *** WARNING: Illegal residue number 118. *** WARNING: Illegal residue number 119. *** WARNING: Illegal residue number 121. *** WARNING: Illegal residue number 122. *** WARNING: Illegal residue number 123. *** WARNING: Illegal residue number 124. *** WARNING: Illegal residue number 125. *** WARNING: Illegal residue number 126. Chemical shift list "at3g01050.prot" read, 989 chemical shifts. - peakcheck: read peaks c13no_unfold2 Peak list "c13no_unfold2.peaks" read, 1897 peaks, 0 assignments. - peakcheck: atom shift unusual Atom shift limit1 - limit2 HB3 HIS+ 14 4.210 1.200 3.990 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 HB3 LYS+ 81 2.494 0.780 2.300 5 shifts outside expected range. - peakcheck: atom shift check Atom Residue Shift Median Deviation Peaks 0 shifts with spread larger than tolerance. - peakcheck: peak deviations Peak Dim Deviation Atom Residue 0 deviations larger than tolerance. ------------------------------------------------------------ Peak list : c13no_ar Proton list: at3g01050 - peakcheck: read prot at3g01050 unknown=warn *** WARNING: Illegal residue number 2. *** WARNING: Illegal residue number 3. *** WARNING: Illegal residue number 4. *** WARNING: Illegal residue number 5. *** WARNING: Illegal residue number 6. *** WARNING: Illegal residue number 7. *** WARNING: Illegal residue number 8. *** WARNING: Illegal residue number 9. *** WARNING: Illegal residue number 109. *** WARNING: Illegal residue number 110. *** WARNING: Illegal residue number 111. *** WARNING: Illegal residue number 113. *** WARNING: Illegal residue number 114. *** WARNING: Illegal residue number 115. *** WARNING: Illegal residue number 117. *** WARNING: Illegal residue number 118. *** WARNING: Illegal residue number 119. *** WARNING: Illegal residue number 121. *** WARNING: Illegal residue number 122. *** WARNING: Illegal residue number 123. *** WARNING: Illegal residue number 124. *** WARNING: Illegal residue number 125. *** WARNING: Illegal residue number 126. Chemical shift list "at3g01050.prot" read, 989 chemical shifts. - peakcheck: read peaks c13no_ar Peak list "c13no_ar.peaks" read, 241 peaks, 27 assignments. - peakcheck: atom shift check Atom Residue Shift Median Deviation Peaks 0 shifts with spread larger than tolerance. - peakcheck: peak deviations Peak Dim Deviation Atom Residue 0 deviations larger than tolerance. ------------------------------------------------------------ Peak list : n15no_candid Proton list: at3g01050 - peakcheck: read prot at3g01050 unknown=warn *** WARNING: Illegal residue number 2. *** WARNING: Illegal residue number 3. *** WARNING: Illegal residue number 4. *** WARNING: Illegal residue number 5. *** WARNING: Illegal residue number 6. *** WARNING: Illegal residue number 7. *** WARNING: Illegal residue number 8. *** WARNING: Illegal residue number 9. *** WARNING: Illegal residue number 109. *** WARNING: Illegal residue number 110. *** WARNING: Illegal residue number 111. *** WARNING: Illegal residue number 113. *** WARNING: Illegal residue number 114. *** WARNING: Illegal residue number 115. *** WARNING: Illegal residue number 117. *** WARNING: Illegal residue number 118. *** WARNING: Illegal residue number 119. *** WARNING: Illegal residue number 121. *** WARNING: Illegal residue number 122. *** WARNING: Illegal residue number 123. *** WARNING: Illegal residue number 124. *** WARNING: Illegal residue number 125. *** WARNING: Illegal residue number 126. Chemical shift list "at3g01050.prot" read, 989 chemical shifts. - peakcheck: read peaks n15no_candid *** WARNING: Assignment of peak 78 not found in chemical shift list. *** WARNING: Assignment of peak 79 not found in chemical shift list. *** WARNING: Assignment of peak 112 not found in chemical shift list. *** WARNING: Assignment of peak 113 not found in chemical shift list. *** WARNING: Assignment of peak 116 not found in chemical shift list. *** WARNING: Assignment of peak 117 not found in chemical shift list. *** WARNING: Assignment of peak 129 not found in chemical shift list. *** WARNING: Assignment of peak 161 not found in chemical shift list. *** WARNING: Assignment of peak 162 not found in chemical shift list. *** WARNING: Assignment of peak 164 not found in chemical shift list. *** WARNING: Assignment of peak 168 not found in chemical shift list. *** WARNING: Assignment of peak 192 not found in chemical shift list. *** WARNING: Assignment of peak 207 not found in chemical shift list. *** WARNING: Assignment of peak 209 not found in chemical shift list. *** WARNING: Assignment of peak 210 not found in chemical shift list. *** WARNING: Assignment of peak 211 not found in chemical shift list. *** WARNING: Assignment of peak 212 not found in chemical shift list. *** WARNING: Assignment of peak 214 not found in chemical shift list. *** WARNING: Assignment of peak 269 not found in chemical shift list. *** WARNING: Assignment of peak 317 not found in chemical shift list. *** WARNING: Assignment of peak 319 not found in chemical shift list. *** WARNING: Assignment of peak 320 not found in chemical shift list. *** WARNING: Assignment of peak 321 not found in chemical shift list. *** WARNING: Assignment of peak 332 not found in chemical shift list. *** WARNING: Assignment of peak 333 not found in chemical shift list. *** WARNING: Assignment of peak 334 not found in chemical shift list. *** WARNING: Assignment of peak 335 not found in chemical shift list. *** WARNING: Assignment of peak 336 not found in chemical shift list. *** WARNING: Assignment of peak 338 not found in chemical shift list. *** WARNING: Assignment of peak 340 not found in chemical shift list. *** WARNING: Assignment of peak 341 not found in chemical shift list. *** WARNING: Assignment of peak 343 not found in chemical shift list. *** WARNING: Assignment of peak 344 not found in chemical shift list. *** WARNING: Assignment of peak 345 not found in chemical shift list. *** WARNING: Assignment of peak 346 not found in chemical shift list. *** WARNING: Assignment of peak 349 not found in chemical shift list. *** WARNING: Assignment of peak 350 not found in chemical shift list. *** WARNING: Assignment of peak 351 not found in chemical shift list. *** WARNING: Assignment of peak 352 not found in chemical shift list. *** WARNING: Assignment of peak 354 not found in chemical shift list. *** WARNING: Assignment of peak 355 not found in chemical shift list. *** WARNING: Assignment of peak 356 not found in chemical shift list. *** WARNING: Assignment of peak 358 not found in chemical shift list. *** WARNING: Assignment of peak 359 not found in chemical shift list. *** WARNING: Assignment of peak 360 not found in chemical shift list. *** WARNING: Assignment of peak 361 not found in chemical shift list. *** WARNING: Assignment of peak 362 not found in chemical shift list. *** WARNING: Assignment of peak 364 not found in chemical shift list. *** WARNING: Assignment of peak 365 not found in chemical shift list. *** WARNING: Assignment of peak 367 not found in chemical shift list. *** WARNING: Assignment of peak 368 not found in chemical shift list. *** WARNING: Assignment of peak 369 not found in chemical shift list. *** WARNING: Assignment of peak 370 not found in chemical shift list. *** WARNING: Assignment of peak 371 not found in chemical shift list. *** WARNING: Assignment of peak 372 not found in chemical shift list. *** WARNING: Assignment of peak 373 not found in chemical shift list. *** WARNING: Assignment of peak 374 not found in chemical shift list. *** WARNING: Assignment of peak 375 not found in chemical shift list. *** WARNING: Assignment of peak 377 not found in chemical shift list. *** WARNING: Assignment of peak 378 not found in chemical shift list. *** WARNING: Assignment of peak 397 not found in chemical shift list. *** WARNING: Assignment of peak 399 not found in chemical shift list. *** WARNING: Assignment of peak 400 not found in chemical shift list. *** WARNING: Assignment of peak 402 not found in chemical shift list. *** WARNING: Assignment of peak 404 not found in chemical shift list. *** WARNING: Assignment of peak 407 not found in chemical shift list. *** WARNING: Assignment of peak 439 not found in chemical shift list. *** WARNING: Assignment of peak 441 not found in chemical shift list. *** WARNING: Assignment of peak 452 not found in chemical shift list. *** WARNING: Assignment of peak 462 not found in chemical shift list. *** WARNING: Assignment of peak 463 not found in chemical shift list. *** WARNING: Assignment of peak 464 not found in chemical shift list. *** WARNING: Assignment of peak 465 not found in chemical shift list. *** WARNING: Assignment of peak 466 not found in chemical shift list. *** WARNING: Assignment of peak 470 not found in chemical shift list. *** WARNING: Assignment of peak 479 not found in chemical shift list. *** WARNING: Assignment of peak 480 not found in chemical shift list. *** WARNING: Assignment of peak 481 not found in chemical shift list. *** WARNING: Assignment of peak 482 not found in chemical shift list. *** WARNING: Assignment of peak 545 not found in chemical shift list. *** WARNING: Assignment of peak 546 not found in chemical shift list. *** WARNING: Assignment of peak 547 not found in chemical shift list. *** WARNING: Assignment of peak 548 not found in chemical shift list. *** WARNING: Assignment of peak 549 not found in chemical shift list. *** WARNING: Assignment of peak 550 not found in chemical shift list. *** WARNING: Assignment of peak 561 not found in chemical shift list. *** WARNING: Assignment of peak 562 not found in chemical shift list. *** WARNING: Assignment of peak 563 not found in chemical shift list. *** WARNING: Assignment of peak 609 not found in chemical shift list. *** WARNING: Assignment of peak 611 not found in chemical shift list. *** WARNING: Assignment of peak 613 not found in chemical shift list. *** WARNING: Assignment of peak 692 not found in chemical shift list. *** WARNING: Assignment of peak 694 not found in chemical shift list. *** WARNING: Assignment of peak 695 not found in chemical shift list. *** WARNING: Assignment of peak 696 not found in chemical shift list. *** WARNING: Assignment of peak 697 not found in chemical shift list. *** WARNING: Assignment of peak 698 not found in chemical shift list. *** WARNING: Assignment of peak 699 not found in chemical shift list. *** WARNING: Assignment of peak 992 not found in chemical shift list. *** WARNING: Assignment of peak 993 not found in chemical shift list. *** WARNING: Assignment of peak 994 not found in chemical shift list. *** WARNING: Assignment of peak 995 not found in chemical shift list. *** WARNING: Assignment of peak 1009 not found in chemical shift list. *** WARNING: Assignment of peak 1010 not found in chemical shift list. *** WARNING: Assignment of peak 1011 not found in chemical shift list. *** WARNING: Assignment of peak 1099 not found in chemical shift list. *** WARNING: Assignment of peak 1101 not found in chemical shift list. *** WARNING: Assignment of peak 1110 not found in chemical shift list. *** WARNING: Assignment of peak 1188 not found in chemical shift list. *** WARNING: Assignment of peak 1189 not found in chemical shift list. *** WARNING: Assignment of peak 1203 not found in chemical shift list. *** WARNING: Assignment of peak 1209 not found in chemical shift list. *** WARNING: Assignment of peak 1211 not found in chemical shift list. *** WARNING: Assignment of peak 1212 not found in chemical shift list. *** WARNING: Assignment of peak 1214 not found in chemical shift list. Peak list "n15no_candid.peaks" read, 1135 peaks, 628 assignments. - peakcheck: atom shift check Atom Residue Shift Median Deviation Peaks HG3 LYS+ 20 1.035 1.345 0.310 1 HB3 ASP- 36 2.581 2.635 0.058 2 HA LYS+ 44 3.985 3.822 0.208 2 HA ILE 48 3.688 3.676 0.274 6 HA1 GLY 58 2.644 2.789 0.436 10 HA VAL 73 4.176 4.287 0.378 8 HB VAL 73 1.970 1.809 0.174 2 HG LEU 74 1.127 1.148 0.420 10 HB3 GLU- 75 2.094 2.038 0.078 2 HB3 SER 77 3.977 3.863 0.114 1 HA ASN 89 4.682 4.685 0.464 17 HA THR 95 4.396 4.865 0.479 3 HA MET 97 4.974 4.826 0.170 3 HA VAL 99 4.704 4.457 0.252 2 HB VAL 99 2.189 1.660 0.529 1 QG2 VAL 99 0.955 0.921 0.052 2 HA ILE 101 4.943 4.460 0.483 1 HB ILE 101 2.070 0.854 1.216 1 HA GLN 102 4.470 4.919 0.453 2 HA ALA 103 4.535 4.467 0.068 1 20 shifts with spread larger than tolerance. - peakcheck: peak deviations Peak Dim Deviation Atom Residue 8 1 -0.052 QG2 VAL 99 12 1 -0.242 HA VAL 99 31 1 -0.216 HG LEU 74 39 1 0.445 HA GLN 102 42 1 -0.483 HA ILE 101 45 1 -0.444 HA ASN 89 51 1 -0.034 HB3 GLU- 75 52 1 -1.216 HB ILE 101 57 1 -0.068 HA ALA 103 61 1 0.081 HA ASN 89 67 1 -0.134 HA MET 97 84 1 0.058 HB3 ASP- 36 96 1 0.468 HA THR 95 97 1 0.222 HA VAL 73 128 1 -0.148 HA MET 97 161 1 0.110 HA ASN 89 163 1 0.479 HA THR 95 183 1 -0.170 HA MET 97 189 1 0.469 HA THR 95 201 1 -0.215 HG LEU 74 219 1 -0.148 HB VAL 73 228 1 -0.322 HA1 GLY 58 267 1 0.229 HG LEU 74 291 1 0.128 HA VAL 73 313 1 0.310 HG3 LYS+ 20 392 1 0.420 HG LEU 74 393 1 -0.078 HB3 GLU- 75 394 1 0.269 HG LEU 74 396 1 -0.306 HG LEU 74 492 1 -0.392 HA ASN 89 497 1 0.124 HA ASN 89 507 1 0.094 HA VAL 73 510 1 -0.174 HB VAL 73 522 1 0.378 HA VAL 73 540 1 -0.529 HB VAL 99 552 1 -0.252 HA VAL 99 555 1 0.206 HA VAL 73 610 1 -0.464 HA ASN 89 716 1 -0.118 HA LYS+ 44 770 1 0.098 HA ASN 89 772 1 0.220 HA ASN 89 783 1 -0.208 HA LYS+ 44 816 1 -0.181 HA ILE 48 817 1 0.167 HA ILE 48 839 1 0.049 HB3 ASP- 36 927 1 0.274 HA ILE 48 942 1 0.236 HA1 GLY 58 946 1 -0.326 HA1 GLY 58 953 1 -0.274 HA ILE 48 955 1 0.156 HA ILE 48 960 1 0.250 HA1 GLY 58 964 1 0.257 HA1 GLY 58 1000 1 -0.114 HB3 SER 77 1061 1 -0.436 HA1 GLY 58 1062 1 0.138 HA1 GLY 58 1067 1 0.251 HA1 GLY 58 1107 1 0.046 HG LEU 74 1108 1 0.137 HG LEU 74 1114 1 0.152 HA1 GLY 58 1115 1 -0.420 HA1 GLY 58 1158 1 0.453 HA GLN 102 1170 1 -0.184 HA ILE 48 1184 1 -0.309 HA ASN 89 1188 1 0.227 HA ASN 89 1189 1 -0.318 HA ASN 89 1204 1 0.101 HA ASN 89 1209 1 -0.306 HA ASN 89 67 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, 99 residues. - candid:loadlists: read prot at3g01050.prot unknown=warn *** WARNING: Illegal residue number 2. *** WARNING: Illegal residue number 3. *** WARNING: Illegal residue number 4. *** WARNING: Illegal residue number 5. *** WARNING: Illegal residue number 6. *** WARNING: Illegal residue number 7. *** WARNING: Illegal residue number 8. *** WARNING: Illegal residue number 9. *** WARNING: Illegal residue number 109. *** WARNING: Illegal residue number 110. *** WARNING: Illegal residue number 111. *** WARNING: Illegal residue number 113. *** WARNING: Illegal residue number 114. *** WARNING: Illegal residue number 115. *** WARNING: Illegal residue number 117. *** WARNING: Illegal residue number 118. *** WARNING: Illegal residue number 119. *** WARNING: Illegal residue number 121. *** WARNING: Illegal residue number 122. *** WARNING: Illegal residue number 123. *** WARNING: Illegal residue number 124. *** WARNING: Illegal residue number 125. *** WARNING: Illegal residue number 126. Chemical shift list "at3g01050.prot" read, 989 chemical shifts. - candid:loadlists: read peaks c13no_unfold2.peaks Peak list "c13no_unfold2.peaks" read, 1897 peaks, 0 assignments. - candid:loadlists: read prot at3g01050.prot unknown=warn append *** WARNING: Illegal residue number 2. *** WARNING: Illegal residue number 3. *** WARNING: Illegal residue number 4. *** WARNING: Illegal residue number 5. *** WARNING: Illegal residue number 6. *** WARNING: Illegal residue number 7. *** WARNING: Illegal residue number 8. *** WARNING: Illegal residue number 9. *** WARNING: Illegal residue number 109. *** WARNING: Illegal residue number 110. *** WARNING: Illegal residue number 111. *** WARNING: Illegal residue number 113. *** WARNING: Illegal residue number 114. *** WARNING: Illegal residue number 115. *** WARNING: Illegal residue number 117. *** WARNING: Illegal residue number 118. *** WARNING: Illegal residue number 119. *** WARNING: Illegal residue number 121. *** WARNING: Illegal residue number 122. *** WARNING: Illegal residue number 123. *** WARNING: Illegal residue number 124. *** WARNING: Illegal residue number 125. *** WARNING: Illegal residue number 126. Chemical shift list "at3g01050.prot" read, 989 chemical shifts. - candid:loadlists: read peaks c13no_ar.peaks append Peak list "c13no_ar.peaks" read, 241 peaks, 27 assignments. - candid:loadlists: read prot at3g01050.prot unknown=warn append *** WARNING: Illegal residue number 2. *** WARNING: Illegal residue number 3. *** WARNING: Illegal residue number 4. *** WARNING: Illegal residue number 5. *** WARNING: Illegal residue number 6. *** WARNING: Illegal residue number 7. *** WARNING: Illegal residue number 8. *** WARNING: Illegal residue number 9. *** WARNING: Illegal residue number 109. *** WARNING: Illegal residue number 110. *** WARNING: Illegal residue number 111. *** WARNING: Illegal residue number 113. *** WARNING: Illegal residue number 114. *** WARNING: Illegal residue number 115. *** WARNING: Illegal residue number 117. *** WARNING: Illegal residue number 118. *** WARNING: Illegal residue number 119. *** WARNING: Illegal residue number 121. *** WARNING: Illegal residue number 122. *** WARNING: Illegal residue number 123. *** WARNING: Illegal residue number 124. *** WARNING: Illegal residue number 125. *** WARNING: Illegal residue number 126. Chemical shift list "at3g01050.prot" read, 989 chemical shifts. - candid:loadlists: read peaks n15no_candid.peaks append *** WARNING: Assignment of peak 78 not found in chemical shift list. *** WARNING: Assignment of peak 79 not found in chemical shift list. *** WARNING: Assignment of peak 112 not found in chemical shift list. *** WARNING: Assignment of peak 113 not found in chemical shift list. *** WARNING: Assignment of peak 116 not found in chemical shift list. *** WARNING: Assignment of peak 117 not found in chemical shift list. *** WARNING: Assignment of peak 129 not found in chemical shift list. *** WARNING: Assignment of peak 161 not found in chemical shift list. *** WARNING: Assignment of peak 162 not found in chemical shift list. *** WARNING: Assignment of peak 164 not found in chemical shift list. *** WARNING: Assignment of peak 168 not found in chemical shift list. *** WARNING: Assignment of peak 192 not found in chemical shift list. *** WARNING: Assignment of peak 207 not found in chemical shift list. *** WARNING: Assignment of peak 209 not found in chemical shift list. *** WARNING: Assignment of peak 210 not found in chemical shift list. *** WARNING: Assignment of peak 211 not found in chemical shift list. *** WARNING: Assignment of peak 212 not found in chemical shift list. *** WARNING: Assignment of peak 214 not found in chemical shift list. *** WARNING: Assignment of peak 269 not found in chemical shift list. *** WARNING: Assignment of peak 317 not found in chemical shift list. *** WARNING: Assignment of peak 319 not found in chemical shift list. *** WARNING: Assignment of peak 320 not found in chemical shift list. *** WARNING: Assignment of peak 321 not found in chemical shift list. *** WARNING: Assignment of peak 332 not found in chemical shift list. *** WARNING: Assignment of peak 333 not found in chemical shift list. *** WARNING: Assignment of peak 334 not found in chemical shift list. *** WARNING: Assignment of peak 335 not found in chemical shift list. *** WARNING: Assignment of peak 336 not found in chemical shift list. *** WARNING: Assignment of peak 338 not found in chemical shift list. *** WARNING: Assignment of peak 340 not found in chemical shift list. *** WARNING: Assignment of peak 341 not found in chemical shift list. *** WARNING: Assignment of peak 343 not found in chemical shift list. *** WARNING: Assignment of peak 344 not found in chemical shift list. *** WARNING: Assignment of peak 345 not found in chemical shift list. *** WARNING: Assignment of peak 346 not found in chemical shift list. *** WARNING: Assignment of peak 349 not found in chemical shift list. *** WARNING: Assignment of peak 350 not found in chemical shift list. *** WARNING: Assignment of peak 351 not found in chemical shift list. *** WARNING: Assignment of peak 352 not found in chemical shift list. *** WARNING: Assignment of peak 354 not found in chemical shift list. *** WARNING: Assignment of peak 355 not found in chemical shift list. *** WARNING: Assignment of peak 356 not found in chemical shift list. *** WARNING: Assignment of peak 358 not found in chemical shift list. *** WARNING: Assignment of peak 359 not found in chemical shift list. *** WARNING: Assignment of peak 360 not found in chemical shift list. *** WARNING: Assignment of peak 361 not found in chemical shift list. *** WARNING: Assignment of peak 362 not found in chemical shift list. *** WARNING: Assignment of peak 364 not found in chemical shift list. *** WARNING: Assignment of peak 365 not found in chemical shift list. *** WARNING: Assignment of peak 367 not found in chemical shift list. *** WARNING: Assignment of peak 368 not found in chemical shift list. *** WARNING: Assignment of peak 369 not found in chemical shift list. *** WARNING: Assignment of peak 370 not found in chemical shift list. *** WARNING: Assignment of peak 371 not found in chemical shift list. *** WARNING: Assignment of peak 372 not found in chemical shift list. *** WARNING: Assignment of peak 373 not found in chemical shift list. *** WARNING: Assignment of peak 374 not found in chemical shift list. *** WARNING: Assignment of peak 375 not found in chemical shift list. *** WARNING: Assignment of peak 377 not found in chemical shift list. *** WARNING: Assignment of peak 378 not found in chemical shift list. *** WARNING: Assignment of peak 397 not found in chemical shift list. *** WARNING: Assignment of peak 399 not found in chemical shift list. *** WARNING: Assignment of peak 400 not found in chemical shift list. *** WARNING: Assignment of peak 402 not found in chemical shift list. *** WARNING: Assignment of peak 404 not found in chemical shift list. *** WARNING: Assignment of peak 407 not found in chemical shift list. *** WARNING: Assignment of peak 439 not found in chemical shift list. *** WARNING: Assignment of peak 441 not found in chemical shift list. *** WARNING: Assignment of peak 452 not found in chemical shift list. *** WARNING: Assignment of peak 462 not found in chemical shift list. *** WARNING: Assignment of peak 463 not found in chemical shift list. *** WARNING: Assignment of peak 464 not found in chemical shift list. *** WARNING: Assignment of peak 465 not found in chemical shift list. *** WARNING: Assignment of peak 466 not found in chemical shift list. *** WARNING: Assignment of peak 470 not found in chemical shift list. *** WARNING: Assignment of peak 479 not found in chemical shift list. *** WARNING: Assignment of peak 480 not found in chemical shift list. *** WARNING: Assignment of peak 481 not found in chemical shift list. *** WARNING: Assignment of peak 482 not found in chemical shift list. *** WARNING: Assignment of peak 545 not found in chemical shift list. *** WARNING: Assignment of peak 546 not found in chemical shift list. *** WARNING: Assignment of peak 547 not found in chemical shift list. *** WARNING: Assignment of peak 548 not found in chemical shift list. *** WARNING: Assignment of peak 549 not found in chemical shift list. *** WARNING: Assignment of peak 550 not found in chemical shift list. *** WARNING: Assignment of peak 561 not found in chemical shift list. *** WARNING: Assignment of peak 562 not found in chemical shift list. *** WARNING: Assignment of peak 563 not found in chemical shift list. *** WARNING: Assignment of peak 609 not found in chemical shift list. *** WARNING: Assignment of peak 611 not found in chemical shift list. *** WARNING: Assignment of peak 613 not found in chemical shift list. *** WARNING: Assignment of peak 692 not found in chemical shift list. *** WARNING: Assignment of peak 694 not found in chemical shift list. *** WARNING: Assignment of peak 695 not found in chemical shift list. *** WARNING: Assignment of peak 696 not found in chemical shift list. *** WARNING: Assignment of peak 697 not found in chemical shift list. *** WARNING: Assignment of peak 698 not found in chemical shift list. *** WARNING: Assignment of peak 699 not found in chemical shift list. *** WARNING: Assignment of peak 992 not found in chemical shift list. *** WARNING: Assignment of peak 993 not found in chemical shift list. *** WARNING: Assignment of peak 994 not found in chemical shift list. *** WARNING: Assignment of peak 995 not found in chemical shift list. *** WARNING: Assignment of peak 1009 not found in chemical shift list. *** WARNING: Assignment of peak 1010 not found in chemical shift list. *** WARNING: Assignment of peak 1011 not found in chemical shift list. *** WARNING: Assignment of peak 1099 not found in chemical shift list. *** WARNING: Assignment of peak 1101 not found in chemical shift list. *** WARNING: Assignment of peak 1110 not found in chemical shift list. *** WARNING: Assignment of peak 1188 not found in chemical shift list. *** WARNING: Assignment of peak 1189 not found in chemical shift list. *** WARNING: Assignment of peak 1203 not found in chemical shift list. *** WARNING: Assignment of peak 1209 not found in chemical shift list. *** WARNING: Assignment of peak 1211 not found in chemical shift list. *** WARNING: Assignment of peak 1212 not found in chemical shift list. *** WARNING: Assignment of peak 1214 not found in chemical shift list. Peak list "n15no_candid.peaks" read, 1135 peaks, 628 assignments. - candid:loadlists: peaks set volume=abs(volume) Volume of 3273 peaks set. - candid:loadlists: peaks select none 0 of 3273 peaks, 0 of 3273 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 3273 peaks deleted. - candid:loadlists: peaks select "! *, *" 3273 of 3273 peaks, 3273 of 3273 assignments selected. - candid: peaks select " ** list=1" 1897 of 3273 peaks, 4125 of 7237 assignments selected. - candid:standard: atom calibrate * peaklist=1 dref=4.0 Calibration constant 6.18E+06 set for 1794 atoms. - candid: peaks calibrate " ** list=1" 811 upper limits added, 7/0 at lower/upper bound, average 3.66 A. - candid: write upl c13no_unfold2-cycle1.upl Distance constraint file "c13no_unfold2-cycle1.upl" written, 811 upper limits, 2993 assignments. - candid: caltab Distance constraints: -2.99 A: 90 11.1% 3.00-3.99 A: 509 62.8% 4.00-4.99 A: 209 25.8% 5.00-5.99 A: 3 0.4% 6.00- A: 0 0.0% All: 811 100.0% - candid: peaks select " ** list=2" 241 of 3273 peaks, 408 of 7237 assignments selected. - candid:standard: atom calibrate * peaklist=2 dref=4.0 Calibration constant 3.07E+06 set for 1794 atoms. - candid: peaks calibrate " ** list=2" 72 upper limits added, 0/0 at lower/upper bound, average 3.45 A. - candid: write upl c13no_ar-cycle1.upl Distance constraint file "c13no_ar-cycle1.upl" written, 72 upper limits, 238 assignments. - candid: caltab Distance constraints: -2.99 A: 8 11.1% 3.00-3.99 A: 61 84.7% 4.00-4.99 A: 2 2.8% 5.00-5.99 A: 0 0.0% 6.00- A: 0 0.0% All: 72 100.0% - candid: peaks select " ** list=3" 1135 of 3273 peaks, 2704 of 7237 assignments selected. - candid:standard: atom calibrate * peaklist=3 dref=4.0 Calibration constant 8.55E+06 set for 1794 atoms. - candid: peaks calibrate " ** list=3" 671 upper limits added, 0/36 at lower/upper bound, average 3.98 A. - candid: write upl n15no_candid-cycle1.upl Distance constraint file "n15no_candid-cycle1.upl" written, 671 upper limits, 2229 assignments. - candid: caltab Distance constraints: -2.99 A: 17 2.5% 3.00-3.99 A: 356 53.1% 4.00-4.99 A: 256 38.2% 5.00-5.99 A: 42 6.3% 6.00- A: 0 0.0% All: 671 100.0% - candid: distance delete 2229 distance constraints deleted. - candid: read upl c13no_unfold2-cycle1.upl append Distance constraint file "c13no_unfold2-cycle1.upl" read, 811 upper limits, 2993 assignments. - candid: read upl c13no_ar-cycle1.upl append Distance constraint file "c13no_ar-cycle1.upl" read, 72 upper limits, 238 assignments. - candid: distance unique 13 duplicate distance constraints deleted. - candid: read upl n15no_candid-cycle1.upl append Distance constraint file "n15no_candid-cycle1.upl" read, 671 upper limits, 2229 assignments. - candid: distance unique 40 duplicate distance constraints deleted. - candid: distance select "*, * levels=4.. multiple=ifall" 343 of 1501 distance constraints, 1360 of 5355 assignments selected. - candid: distance combine support=0.0..10000.0 combination=advanced 343 constraints: 3 unchanged, 340 combined, 0 deleted. - candid: distance select "*, *" 1501 of 1501 distance constraints, 6787 of 6787 assignments selected. - candid: distance multiple 343 distance constraints deleted. - candid: write upl cycle1.upl Distance constraint file "cycle1.upl" written, 1158 upper limits, 5943 assignments. - candid: caltab Distance constraints: -2.99 A: 119 10.3% 3.00-3.99 A: 762 65.8% 4.00-4.99 A: 261 22.5% 5.00-5.99 A: 16 1.4% 6.00- A: 0 0.0% All: 1158 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, 99 residues. - CANDID:ANNEAL: read upl cycle1.upl Distance constraint file "cycle1.upl" read, 1158 upper limits, 5943 assignments. - CANDID:ANNEAL: read aco at3g01050.aco Angle constraint file "at3g01050.aco" read, 112 constraints for 112 angles. - CANDID:ANNEAL: calc_all structures=n steps=10000 100 structures selected. 100 random structures created (seed 5671). Structure annealed in 81 s, f = 498.279. Structure annealed in 79 s, f = 471.999. Structure annealed in 78 s, f = 347.455. Structure annealed in 80 s, f = 453.411. Structure annealed in 81 s, f = 411.324. Structure annealed in 79 s, f = 473.621. Structure annealed in 81 s, f = 570.799. Structure annealed in 84 s, f = 438.226. Structure annealed in 82 s, f = 490.917. Structure annealed in 80 s, f = 516.482. Structure annealed in 80 s, f = 400.529. Structure annealed in 82 s, f = 675.762. Structure annealed in 82 s, f = 463.586. Structure annealed in 79 s, f = 529.908. Structure annealed in 81 s, f = 493.630. Structure annealed in 82 s, f = 592.968. Structure annealed in 81 s, f = 515.435. Structure annealed in 80 s, f = 497.907. Structure annealed in 83 s, f = 432.668. Structure annealed in 80 s, f = 396.960. Structure annealed in 80 s, f = 538.526. Structure annealed in 79 s, f = 416.052. Structure annealed in 80 s, f = 453.130. Structure annealed in 81 s, f = 579.351. Structure annealed in 80 s, f = 400.069. Structure annealed in 80 s, f = 475.362. Structure annealed in 79 s, f = 435.027. Structure annealed in 81 s, f = 570.696. Structure annealed in 79 s, f = 617.002. Structure annealed in 80 s, f = 427.532. Structure annealed in 80 s, f = 503.403. Structure annealed in 82 s, f = 565.951. Structure annealed in 79 s, f = 485.160. Structure annealed in 80 s, f = 459.443. Structure annealed in 81 s, f = 524.772. Structure annealed in 80 s, f = 497.343. Structure annealed in 83 s, f = 651.727. Structure annealed in 81 s, f = 419.587. Structure annealed in 81 s, f = 493.212. Structure annealed in 81 s, f = 549.841. Structure annealed in 80 s, f = 602.418. Structure annealed in 81 s, f = 478.817. Structure annealed in 79 s, f = 527.008. Structure annealed in 79 s, f = 420.382. Structure annealed in 79 s, f = 457.926. Structure annealed in 83 s, f = 611.362. Structure annealed in 82 s, f = 678.170. Structure annealed in 80 s, f = 408.958. Structure annealed in 79 s, f = 534.232. Structure annealed in 79 s, f = 493.218. Structure annealed in 82 s, f = 508.343. Structure annealed in 81 s, f = 465.526. Structure annealed in 82 s, f = 524.054. Structure annealed in 81 s, f = 577.367. Structure annealed in 81 s, f = 448.980. Structure annealed in 81 s, f = 421.288. Structure annealed in 81 s, f = 557.544. Structure annealed in 77 s, f = 654.843. Structure annealed in 81 s, f = 549.201. Structure annealed in 79 s, f = 448.680. Structure annealed in 80 s, f = 388.872. Structure annealed in 82 s, f = 540.923. Structure annealed in 82 s, f = 469.266. Structure annealed in 81 s, f = 445.202. Structure annealed in 80 s, f = 537.913. Structure annealed in 79 s, f = 440.565. Structure annealed in 81 s, f = 457.171. Structure annealed in 80 s, f = 567.716. Structure annealed in 81 s, f = 542.608. Structure annealed in 81 s, f = 512.803. Structure annealed in 81 s, f = 435.359. Structure annealed in 81 s, f = 474.405. Structure annealed in 80 s, f = 584.799. Structure annealed in 79 s, f = 448.528. Structure annealed in 82 s, f = 486.893. Structure annealed in 82 s, f = 470.233. Structure annealed in 82 s, f = 584.552. Structure annealed in 79 s, f = 420.707. Structure annealed in 83 s, f = 551.319. Structure annealed in 82 s, f = 553.547. Structure annealed in 82 s, f = 535.412. Structure annealed in 80 s, f = 686.762. Structure annealed in 82 s, f = 519.847. Structure annealed in 80 s, f = 522.529. Structure annealed in 80 s, f = 522.699. Structure annealed in 80 s, f = 455.726. Structure annealed in 81 s, f = 458.415. Structure annealed in 81 s, f = 486.242. Structure annealed in 82 s, f = 510.241. Structure annealed in 79 s, f = 491.707. Structure annealed in 80 s, f = 536.239. Structure annealed in 82 s, f = 486.829. Structure annealed in 80 s, f = 666.938. Structure annealed in 81 s, f = 586.736. Structure annealed in 81 s, f = 525.613. Structure annealed in 82 s, f = 490.796. Structure annealed in 82 s, f = 553.036. Structure annealed in 81 s, f = 376.142. Structure annealed in 79 s, f = 398.531. Structure annealed in 79 s, f = 533.503. 100 structures finished in 2026 s (20 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 1 347.46 24 218.7 2.67 207 121.3 0.99 73 1572.9 52.92 2 376.14 27 227.5 2.26 281 150.1 0.94 77 1481.2 53.00 3 388.87 31 242.9 2.62 256 138.7 0.82 70 1360.2 56.40 4 396.96 27 230.6 3.05 254 141.1 0.95 59 1382.2 90.93 5 398.53 29 246.5 2.53 267 137.9 0.92 68 1410.4117.99 6 400.07 26 251.7 3.84 267 152.4 0.80 70 1321.5 47.74 7 400.53 27 242.1 2.66 262 137.6 0.79 70 1528.2 74.51 8 408.96 29 243.9 2.88 261 145.4 1.04 67 1466.5 76.56 9 411.32 27 239.3 3.18 271 144.5 1.07 77 1754.8 79.44 10 416.05 29 241.6 2.64 292 163.5 0.88 64 1352.8 97.17 11 419.59 23 236.8 3.78 266 147.0 0.99 74 1723.7 80.35 12 420.38 32 243.2 2.59 266 151.6 1.02 72 1472.9 78.47 13 420.71 25 248.4 3.69 260 146.9 0.96 67 1571.9 65.84 14 421.29 29 234.4 2.70 295 165.5 1.42 77 1690.7 80.60 15 427.53 32 242.1 2.62 310 164.7 1.00 74 1608.8 75.19 16 432.67 31 246.0 3.01 314 172.0 0.91 63 1308.8 51.39 17 435.03 24 238.2 3.11 333 180.5 1.16 77 1694.9 79.98 18 435.36 28 264.9 3.36 302 160.9 0.84 69 1356.9 71.57 19 438.23 29 251.9 3.83 292 164.1 0.92 69 1482.6 74.37 20 440.56 18 241.6 4.00 348 176.1 0.94 67 1730.1105.43 Ave 411.81 27 241.6 3.05 280 153.1 0.97 70 1513.6 75.49 +/- 22.62 3 9.4 0.51 31 14.6 0.14 5 144.3 17.82 Min 347.46 18 218.7 2.26 207 121.3 0.79 59 1308.8 47.74 Max 440.56 32 264.9 4.00 348 180.5 1.42 77 1754.8117.99 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, 99 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, 1158 upper limits, 5943 assignments. - candid:loadlists: read prot at3g01050.prot unknown=warn *** WARNING: Illegal residue number 2. *** WARNING: Illegal residue number 3. *** WARNING: Illegal residue number 4. *** WARNING: Illegal residue number 5. *** WARNING: Illegal residue number 6. *** WARNING: Illegal residue number 7. *** WARNING: Illegal residue number 8. *** WARNING: Illegal residue number 9. *** WARNING: Illegal residue number 109. *** WARNING: Illegal residue number 110. *** WARNING: Illegal residue number 111. *** WARNING: Illegal residue number 113. *** WARNING: Illegal residue number 114. *** WARNING: Illegal residue number 115. *** WARNING: Illegal residue number 117. *** WARNING: Illegal residue number 118. *** WARNING: Illegal residue number 119. *** WARNING: Illegal residue number 121. *** WARNING: Illegal residue number 122. *** WARNING: Illegal residue number 123. *** WARNING: Illegal residue number 124. *** WARNING: Illegal residue number 125. *** WARNING: Illegal residue number 126. Chemical shift list "at3g01050.prot" read, 989 chemical shifts. - candid:loadlists: read peaks c13no_unfold2.peaks Peak list "c13no_unfold2.peaks" read, 1897 peaks, 0 assignments. - candid:loadlists: read prot at3g01050.prot unknown=warn append *** WARNING: Illegal residue number 2. *** WARNING: Illegal residue number 3. *** WARNING: Illegal residue number 4. *** WARNING: Illegal residue number 5. *** WARNING: Illegal residue number 6. *** WARNING: Illegal residue number 7. *** WARNING: Illegal residue number 8. *** WARNING: Illegal residue number 9. *** WARNING: Illegal residue number 109. *** WARNING: Illegal residue number 110. *** WARNING: Illegal residue number 111. *** WARNING: Illegal residue number 113. *** WARNING: Illegal residue number 114. *** WARNING: Illegal residue number 115. *** WARNING: Illegal residue number 117. *** WARNING: Illegal residue number 118. *** WARNING: Illegal residue number 119. *** WARNING: Illegal residue number 121. *** WARNING: Illegal residue number 122. *** WARNING: Illegal residue number 123. *** WARNING: Illegal residue number 124. *** WARNING: Illegal residue number 125. *** WARNING: Illegal residue number 126. Chemical shift list "at3g01050.prot" read, 989 chemical shifts. - candid:loadlists: read peaks c13no_ar.peaks append Peak list "c13no_ar.peaks" read, 241 peaks, 27 assignments. - candid:loadlists: read prot at3g01050.prot unknown=warn append *** WARNING: Illegal residue number 2. *** WARNING: Illegal residue number 3. *** WARNING: Illegal residue number 4. *** WARNING: Illegal residue number 5. *** WARNING: Illegal residue number 6. *** WARNING: Illegal residue number 7. *** WARNING: Illegal residue number 8. *** WARNING: Illegal residue number 9. *** WARNING: Illegal residue number 109. *** WARNING: Illegal residue number 110. *** WARNING: Illegal residue number 111. *** WARNING: Illegal residue number 113. *** WARNING: Illegal residue number 114. *** WARNING: Illegal residue number 115. *** WARNING: Illegal residue number 117. *** WARNING: Illegal residue number 118. *** WARNING: Illegal residue number 119. *** WARNING: Illegal residue number 121. *** WARNING: Illegal residue number 122. *** WARNING: Illegal residue number 123. *** WARNING: Illegal residue number 124. *** WARNING: Illegal residue number 125. *** WARNING: Illegal residue number 126. Chemical shift list "at3g01050.prot" read, 989 chemical shifts. - candid:loadlists: read peaks n15no_candid.peaks append *** WARNING: Assignment of peak 78 not found in chemical shift list. *** WARNING: Assignment of peak 79 not found in chemical shift list. *** WARNING: Assignment of peak 112 not found in chemical shift list. *** WARNING: Assignment of peak 113 not found in chemical shift list. *** WARNING: Assignment of peak 116 not found in chemical shift list. *** WARNING: Assignment of peak 117 not found in chemical shift list. *** WARNING: Assignment of peak 129 not found in chemical shift list. *** WARNING: Assignment of peak 161 not found in chemical shift list. *** WARNING: Assignment of peak 162 not found in chemical shift list. *** WARNING: Assignment of peak 164 not found in chemical shift list. *** WARNING: Assignment of peak 168 not found in chemical shift list. *** WARNING: Assignment of peak 192 not found in chemical shift list. *** WARNING: Assignment of peak 207 not found in chemical shift list. *** WARNING: Assignment of peak 209 not found in chemical shift list. *** WARNING: Assignment of peak 210 not found in chemical shift list. *** WARNING: Assignment of peak 211 not found in chemical shift list. *** WARNING: Assignment of peak 212 not found in chemical shift list. *** WARNING: Assignment of peak 214 not found in chemical shift list. *** WARNING: Assignment of peak 269 not found in chemical shift list. *** WARNING: Assignment of peak 317 not found in chemical shift list. *** WARNING: Assignment of peak 319 not found in chemical shift list. *** WARNING: Assignment of peak 320 not found in chemical shift list. *** WARNING: Assignment of peak 321 not found in chemical shift list. *** WARNING: Assignment of peak 332 not found in chemical shift list. *** WARNING: Assignment of peak 333 not found in chemical shift list. *** WARNING: Assignment of peak 334 not found in chemical shift list. *** WARNING: Assignment of peak 335 not found in chemical shift list. *** WARNING: Assignment of peak 336 not found in chemical shift list. *** WARNING: Assignment of peak 338 not found in chemical shift list. *** WARNING: Assignment of peak 340 not found in chemical shift list. *** WARNING: Assignment of peak 341 not found in chemical shift list. *** WARNING: Assignment of peak 343 not found in chemical shift list. *** WARNING: Assignment of peak 344 not found in chemical shift list. *** WARNING: Assignment of peak 345 not found in chemical shift list. *** WARNING: Assignment of peak 346 not found in chemical shift list. *** WARNING: Assignment of peak 349 not found in chemical shift list. *** WARNING: Assignment of peak 350 not found in chemical shift list. *** WARNING: Assignment of peak 351 not found in chemical shift list. *** WARNING: Assignment of peak 352 not found in chemical shift list. *** WARNING: Assignment of peak 354 not found in chemical shift list. *** WARNING: Assignment of peak 355 not found in chemical shift list. *** WARNING: Assignment of peak 356 not found in chemical shift list. *** WARNING: Assignment of peak 358 not found in chemical shift list. *** WARNING: Assignment of peak 359 not found in chemical shift list. *** WARNING: Assignment of peak 360 not found in chemical shift list. *** WARNING: Assignment of peak 361 not found in chemical shift list. *** WARNING: Assignment of peak 362 not found in chemical shift list. *** WARNING: Assignment of peak 364 not found in chemical shift list. *** WARNING: Assignment of peak 365 not found in chemical shift list. *** WARNING: Assignment of peak 367 not found in chemical shift list. *** WARNING: Assignment of peak 368 not found in chemical shift list. *** WARNING: Assignment of peak 369 not found in chemical shift list. *** WARNING: Assignment of peak 370 not found in chemical shift list. *** WARNING: Assignment of peak 371 not found in chemical shift list. *** WARNING: Assignment of peak 372 not found in chemical shift list. *** WARNING: Assignment of peak 373 not found in chemical shift list. *** WARNING: Assignment of peak 374 not found in chemical shift list. *** WARNING: Assignment of peak 375 not found in chemical shift list. *** WARNING: Assignment of peak 377 not found in chemical shift list. *** WARNING: Assignment of peak 378 not found in chemical shift list. *** WARNING: Assignment of peak 397 not found in chemical shift list. *** WARNING: Assignment of peak 399 not found in chemical shift list. *** WARNING: Assignment of peak 400 not found in chemical shift list. *** WARNING: Assignment of peak 402 not found in chemical shift list. *** WARNING: Assignment of peak 404 not found in chemical shift list. *** WARNING: Assignment of peak 407 not found in chemical shift list. *** WARNING: Assignment of peak 439 not found in chemical shift list. *** WARNING: Assignment of peak 441 not found in chemical shift list. *** WARNING: Assignment of peak 452 not found in chemical shift list. *** WARNING: Assignment of peak 462 not found in chemical shift list. *** WARNING: Assignment of peak 463 not found in chemical shift list. *** WARNING: Assignment of peak 464 not found in chemical shift list. *** WARNING: Assignment of peak 465 not found in chemical shift list. *** WARNING: Assignment of peak 466 not found in chemical shift list. *** WARNING: Assignment of peak 470 not found in chemical shift list. *** WARNING: Assignment of peak 479 not found in chemical shift list. *** WARNING: Assignment of peak 480 not found in chemical shift list. *** WARNING: Assignment of peak 481 not found in chemical shift list. *** WARNING: Assignment of peak 482 not found in chemical shift list. *** WARNING: Assignment of peak 545 not found in chemical shift list. *** WARNING: Assignment of peak 546 not found in chemical shift list. *** WARNING: Assignment of peak 547 not found in chemical shift list. *** WARNING: Assignment of peak 548 not found in chemical shift list. *** WARNING: Assignment of peak 549 not found in chemical shift list. *** WARNING: Assignment of peak 550 not found in chemical shift list. *** WARNING: Assignment of peak 561 not found in chemical shift list. *** WARNING: Assignment of peak 562 not found in chemical shift list. *** WARNING: Assignment of peak 563 not found in chemical shift list. *** WARNING: Assignment of peak 609 not found in chemical shift list. *** WARNING: Assignment of peak 611 not found in chemical shift list. *** WARNING: Assignment of peak 613 not found in chemical shift list. *** WARNING: Assignment of peak 692 not found in chemical shift list. *** WARNING: Assignment of peak 694 not found in chemical shift list. *** WARNING: Assignment of peak 695 not found in chemical shift list. *** WARNING: Assignment of peak 696 not found in chemical shift list. *** WARNING: Assignment of peak 697 not found in chemical shift list. *** WARNING: Assignment of peak 698 not found in chemical shift list. *** WARNING: Assignment of peak 699 not found in chemical shift list. *** WARNING: Assignment of peak 992 not found in chemical shift list. *** WARNING: Assignment of peak 993 not found in chemical shift list. *** WARNING: Assignment of peak 994 not found in chemical shift list. *** WARNING: Assignment of peak 995 not found in chemical shift list. *** WARNING: Assignment of peak 1009 not found in chemical shift list. *** WARNING: Assignment of peak 1010 not found in chemical shift list. *** WARNING: Assignment of peak 1011 not found in chemical shift list. *** WARNING: Assignment of peak 1099 not found in chemical shift list. *** WARNING: Assignment of peak 1101 not found in chemical shift list. *** WARNING: Assignment of peak 1110 not found in chemical shift list. *** WARNING: Assignment of peak 1188 not found in chemical shift list. *** WARNING: Assignment of peak 1189 not found in chemical shift list. *** WARNING: Assignment of peak 1203 not found in chemical shift list. *** WARNING: Assignment of peak 1209 not found in chemical shift list. *** WARNING: Assignment of peak 1211 not found in chemical shift list. *** WARNING: Assignment of peak 1212 not found in chemical shift list. *** WARNING: Assignment of peak 1214 not found in chemical shift list. Peak list "n15no_candid.peaks" read, 1135 peaks, 628 assignments. - candid:loadlists: peaks set volume=abs(volume) Volume of 3273 peaks set. - candid:loadlists: peaks select none 0 of 3273 peaks, 0 of 3273 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 3273 peaks deleted. - candid:loadlists: peaks select "! *, *" 3273 of 3273 peaks, 3273 of 3273 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 : 1897 with diagonal assignment : 167 without assignment possibility : 687 with one assignment possibility : 42 with multiple assignment possibilities : 1001 with given assignment possibilities : 0 with unique volume contribution : 214 with multiple volume contributions : 829 eliminated by violation filter : 0 Peaks: selected : 1897 without assignment : 855 with assignment : 1042 with unique assignment : 336 with multiple assignment : 706 with reference assignment : 0 with identical reference assignment : 0 with compatible reference assignment : 0 with incompatible reference assignment : 0 with additional reference assignment : 0 with additional assignment : 1042 Atoms with eliminated volume contribution > 2.5: HA ASN 15 4.4 QD1 LEU 17 2.5 HE3 LYS+ 20 2.7 QD2 LEU 23 5.0 QB ALA 33 5.0 HA LYS+ 44 7.4 HA ILE 48 2.7 HA1 GLY 58 4.2 HA PRO 59 2.8 QG2 VAL 62 2.7 QD1 ILE 68 3.5 HB3 SER 69 3.0 HA VAL 73 5.0 HB VAL 73 4.2 HG LEU 74 12.1 QD1 LEU 74 4.0 HG3 ARG+ 84 5.5 QG2 VAL 94 3.0 HB3 MET 97 2.8 HG3 MET 97 5.6 QD1 ILE 100 4.0 QG2 ILE 101 6.3 HG12 ILE 101 2.8 QD1 ILE 101 4.0 HB2 PRO 104 2.6 HA THR 106 2.5 HA GLU- 107 2.5 HG3 LYS+ 108 7.2 Peaks: selected : 241 with diagonal assignment : 14 without assignment possibility : 149 with one assignment possibility : 10 with multiple assignment possibilities : 68 with given assignment possibilities : 0 with unique volume contribution : 25 with multiple volume contributions : 53 eliminated by violation filter : 0 Peaks: selected : 241 without assignment : 158 with assignment : 83 with unique assignment : 37 with multiple assignment : 46 with reference assignment : 27 with identical reference assignment : 23 with compatible reference assignment : 4 with incompatible reference assignment : 0 with additional reference assignment : 0 with additional assignment : 56 Atoms with eliminated volume contribution > 2.5: Peaks: selected : 1135 with diagonal assignment : 107 without assignment possibility : 297 with one assignment possibility : 34 with multiple assignment possibilities : 697 with given assignment possibilities : 0 with unique volume contribution : 204 with multiple volume contributions : 527 eliminated by violation filter : 0 Peaks: selected : 1135 without assignment : 351 with assignment : 784 with unique assignment : 298 with multiple assignment : 486 with reference assignment : 610 with identical reference assignment : 255 with compatible reference assignment : 323 with incompatible reference assignment : 27 with additional reference assignment : 5 with additional assignment : 179 Atoms with eliminated volume contribution > 2.5: HN ALA 11 3.0 HA ASN 15 5.0 HN SER 77 2.8 HN THR 96 3.0 HN VAL 99 4.0 - candid: peaks select " ** list=1" 1897 of 3273 peaks, 4189 of 7042 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 1.76E+08 set for 1794 atoms. - candid: peaks select " ** list=2" 241 of 3273 peaks, 378 of 7042 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 1.01E+07 set for 1794 atoms. - candid: peaks select " ** list=3" 1135 of 3273 peaks, 2475 of 7042 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 4.83E+07 set for 1794 atoms. - candid: peaks unassign ** Assignment of 7042 peaks deleted. - candid: peaks select ** 3273 of 3273 peaks, 3273 of 3273 assignments selected. - candid: peaks select " ** list=1" 1897 of 3273 peaks, 4017 of 6741 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 7.75E+07 set for 1794 atoms. - candid: peaks calibrate " ** list=1" 842 upper limits added, 2/455 at lower/upper bound, average 5.19 A. - candid: write upl c13no_unfold2-cycle2.upl Distance constraint file "c13no_unfold2-cycle2.upl" written, 842 upper limits, 2916 assignments. - candid: caltab Distance constraints: -2.99 A: 5 0.6% 3.00-3.99 A: 16 1.9% 4.00-4.99 A: 198 23.5% 5.00-5.99 A: 623 74.0% 6.00- A: 0 0.0% All: 842 100.0% - candid: peaks select " ** list=2" 241 of 3273 peaks, 371 of 6741 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 1.27E+07 set for 1794 atoms. - candid: peaks calibrate " ** list=2" 69 upper limits added, 0/0 at lower/upper bound, average 4.38 A. - candid: write upl c13no_ar-cycle2.upl Distance constraint file "c13no_ar-cycle2.upl" written, 69 upper limits, 198 assignments. - candid: caltab Distance constraints: -2.99 A: 0 0.0% 3.00-3.99 A: 15 21.7% 4.00-4.99 A: 47 68.1% 5.00-5.99 A: 7 10.1% 6.00- A: 0 0.0% All: 69 100.0% - candid: peaks select " ** list=3" 1135 of 3273 peaks, 2353 of 6741 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 3.34E+07 set for 1794 atoms. - candid: peaks calibrate " ** list=3" 658 upper limits added, 0/123 at lower/upper bound, average 4.88 A. - candid: write upl n15no_candid-cycle2.upl Distance constraint file "n15no_candid-cycle2.upl" written, 658 upper limits, 1865 assignments. - candid: caltab Distance constraints: -2.99 A: 0 0.0% 3.00-3.99 A: 35 5.3% 4.00-4.99 A: 321 48.8% 5.00-5.99 A: 302 45.9% 6.00- A: 0 0.0% All: 658 100.0% - candid: distance delete 1865 distance constraints deleted. - candid: read upl c13no_unfold2-cycle2.upl append Distance constraint file "c13no_unfold2-cycle2.upl" read, 842 upper limits, 2916 assignments. - candid: read upl c13no_ar-cycle2.upl append Distance constraint file "c13no_ar-cycle2.upl" read, 69 upper limits, 198 assignments. - candid: distance unique 27 duplicate distance constraints deleted. - candid: read upl n15no_candid-cycle2.upl append Distance constraint file "n15no_candid-cycle2.upl" read, 658 upper limits, 1865 assignments. - candid: distance unique 71 duplicate distance constraints deleted. - candid: distance select "*, * levels=4.. multiple=ifall" 293 of 1471 distance constraints, 1279 of 4815 assignments selected. - candid: distance combine support=0.0..10000.0 combination=advanced equal 293 constraints: 1 unchanged, 292 combined, 0 deleted. - candid: distance select "*, *" 1471 of 1471 distance constraints, 6090 of 6090 assignments selected. - candid: distance multiple 548 distance constraints deleted. - candid: write upl cycle2.upl Distance constraint file "cycle2.upl" written, 923 upper limits, 4881 assignments. - candid: caltab Distance constraints: -2.99 A: 4 0.4% 3.00-3.99 A: 43 4.7% 4.00-4.99 A: 492 53.3% 5.00-5.99 A: 384 41.6% 6.00- A: 0 0.0% All: 923 100.0% - 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, 99 residues. - CANDID:ANNEAL: read upl cycle2.upl Distance constraint file "cycle2.upl" read, 923 upper limits, 4881 assignments. - CANDID:ANNEAL: read aco at3g01050.aco Angle constraint file "at3g01050.aco" read, 112 constraints for 112 angles. - CANDID:ANNEAL: calc_all structures=n steps=10000 100 structures selected. 100 random structures created (seed 5671). Structure annealed in 60 s, f = 70.7928. Structure annealed in 59 s, f = 108.247. Structure annealed in 60 s, f = 69.1873. Structure annealed in 60 s, f = 80.9674. Structure annealed in 60 s, f = 110.281. Structure annealed in 60 s, f = 100.704. Structure annealed in 59 s, f = 83.3665. Structure annealed in 59 s, f = 123.501. Structure annealed in 59 s, f = 78.1291. Structure annealed in 59 s, f = 88.5891. Structure annealed in 60 s, f = 113.053. Structure annealed in 60 s, f = 105.274. Structure annealed in 59 s, f = 144.395. Structure annealed in 59 s, f = 88.5132. Structure annealed in 60 s, f = 100.405. Structure annealed in 59 s, f = 73.0462. Structure annealed in 59 s, f = 123.265. Structure annealed in 61 s, f = 139.563. Structure annealed in 60 s, f = 68.5315. Structure annealed in 60 s, f = 144.877. Structure annealed in 60 s, f = 84.7094. Structure annealed in 62 s, f = 108.309. Structure annealed in 60 s, f = 84.6750. Structure annealed in 62 s, f = 91.0775. Structure annealed in 60 s, f = 117.319. Structure annealed in 62 s, f = 98.5812. Structure annealed in 61 s, f = 149.307. Structure annealed in 60 s, f = 90.3529. Structure annealed in 60 s, f = 118.982. Structure annealed in 60 s, f = 72.4391. Structure annealed in 60 s, f = 96.1347. Structure annealed in 60 s, f = 148.668. Structure annealed in 62 s, f = 164.775. Structure annealed in 60 s, f = 70.3489. Structure annealed in 61 s, f = 86.9743. Structure annealed in 60 s, f = 122.920. Structure annealed in 61 s, f = 118.199. Structure annealed in 59 s, f = 67.9142. Structure annealed in 60 s, f = 102.615. Structure annealed in 60 s, f = 56.6846. Structure annealed in 61 s, f = 96.6957. Structure annealed in 61 s, f = 73.8387. Structure annealed in 58 s, f = 99.4517. Structure annealed in 61 s, f = 65.6394. Structure annealed in 59 s, f = 99.2559. Structure annealed in 58 s, f = 89.7176. Structure annealed in 60 s, f = 83.8467. Structure annealed in 59 s, f = 76.2635. Structure annealed in 59 s, f = 109.456. Structure annealed in 60 s, f = 83.0687. Structure annealed in 59 s, f = 92.8571. Structure annealed in 60 s, f = 109.779. Structure annealed in 59 s, f = 104.922. Structure annealed in 60 s, f = 107.499. Structure annealed in 60 s, f = 64.7439. Structure annealed in 60 s, f = 72.6910. Structure annealed in 61 s, f = 139.445. Structure annealed in 61 s, f = 94.1558. Structure annealed in 60 s, f = 102.461. Structure annealed in 61 s, f = 112.832. Structure annealed in 60 s, f = 106.212. Structure annealed in 59 s, f = 83.3568. Structure annealed in 59 s, f = 66.3106. Structure annealed in 60 s, f = 96.2356. Structure annealed in 62 s, f = 147.016. Structure annealed in 59 s, f = 60.9379. Structure annealed in 59 s, f = 112.817. Structure annealed in 60 s, f = 126.386. Structure annealed in 59 s, f = 146.440. Structure annealed in 59 s, f = 83.3842. Structure annealed in 61 s, f = 100.866. Structure annealed in 59 s, f = 63.6760. Structure annealed in 60 s, f = 102.081. Structure annealed in 60 s, f = 87.2751. Structure annealed in 60 s, f = 98.5568. Structure annealed in 59 s, f = 78.6206. Structure annealed in 59 s, f = 133.584. Structure annealed in 60 s, f = 142.284. Structure annealed in 61 s, f = 158.371. Structure annealed in 60 s, f = 108.025. Structure annealed in 59 s, f = 56.8480. Structure annealed in 61 s, f = 104.575. Structure annealed in 60 s, f = 123.635. Structure annealed in 60 s, f = 98.9287. Structure annealed in 59 s, f = 93.7661. Structure annealed in 59 s, f = 166.676. Structure annealed in 59 s, f = 68.5549. Structure annealed in 61 s, f = 90.2104. Structure annealed in 60 s, f = 99.4947. Structure annealed in 60 s, f = 99.6090. Structure annealed in 60 s, f = 94.2962. Structure annealed in 63 s, f = 130.117. Structure annealed in 61 s, f = 81.8895. Structure annealed in 60 s, f = 71.8055. Structure annealed in 60 s, f = 107.629. Structure annealed in 59 s, f = 60.8674. Structure annealed in 60 s, f = 134.108. Structure annealed in 60 s, f = 83.1093. Structure annealed in 59 s, f = 54.6671. Structure annealed in 60 s, f = 129.362. 100 structures finished in 1504 s (15 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 54.67 7 48.9 1.32 26 31.3 0.40 40 672.4 49.63 2 56.68 8 53.3 1.87 44 40.7 0.43 47 649.1 27.37 3 56.85 5 48.3 1.26 42 39.5 0.59 50 753.9 41.59 4 60.87 12 55.5 1.33 45 41.6 0.44 41 619.8 36.98 5 60.94 10 54.0 1.72 54 43.2 0.73 42 579.8 32.23 6 63.68 7 51.6 1.43 52 46.3 0.52 43 597.8 57.88 7 64.74 11 56.4 1.21 39 38.5 0.53 53 791.4 41.38 8 65.64 13 58.3 1.50 57 44.3 0.40 44 662.5 41.56 9 66.31 12 51.7 1.42 34 38.4 0.65 48 800.1 50.57 10 67.91 10 58.0 1.64 51 46.6 0.63 40 683.7 53.33 11 68.53 15 65.3 1.47 51 48.1 0.52 40 593.4 34.89 12 68.55 15 60.6 1.49 40 38.1 0.49 46 677.9 40.76 13 69.19 5 57.0 1.36 61 54.3 0.50 51 748.6 42.36 14 70.35 15 60.5 2.26 46 44.0 0.60 55 755.2 23.46 15 70.79 11 58.4 1.61 64 50.3 0.83 50 701.3 30.79 16 71.81 5 61.3 1.95 48 47.3 0.65 56 750.3 34.89 17 72.44 9 63.0 1.51 51 47.8 0.58 50 728.8 33.86 18 72.69 11 62.6 1.58 67 51.2 0.57 47 685.3 39.52 19 73.05 8 58.9 1.51 48 44.0 0.53 50 782.8 64.29 20 73.84 10 53.4 1.23 73 48.5 0.92 52 808.4 49.00 Ave 66.48 10 56.8 1.53 50 44.2 0.58 47 702.1 41.32 +/- 5.72 3 4.6 0.26 11 5.3 0.13 5 69.6 10.07 Min 54.67 5 48.3 1.21 26 31.3 0.40 40 579.8 23.46 Max 73.84 15 65.3 2.26 73 54.3 0.92 56 808.4 64.29 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, 99 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, 923 upper limits, 4881 assignments. - candid:loadlists: read prot at3g01050.prot unknown=warn *** WARNING: Illegal residue number 2. *** WARNING: Illegal residue number 3. *** WARNING: Illegal residue number 4. *** WARNING: Illegal residue number 5. *** WARNING: Illegal residue number 6. *** WARNING: Illegal residue number 7. *** WARNING: Illegal residue number 8. *** WARNING: Illegal residue number 9. *** WARNING: Illegal residue number 109. *** WARNING: Illegal residue number 110. *** WARNING: Illegal residue number 111. *** WARNING: Illegal residue number 113. *** WARNING: Illegal residue number 114. *** WARNING: Illegal residue number 115. *** WARNING: Illegal residue number 117. *** WARNING: Illegal residue number 118. *** WARNING: Illegal residue number 119. *** WARNING: Illegal residue number 121. *** WARNING: Illegal residue number 122. *** WARNING: Illegal residue number 123. *** WARNING: Illegal residue number 124. *** WARNING: Illegal residue number 125. *** WARNING: Illegal residue number 126. Chemical shift list "at3g01050.prot" read, 989 chemical shifts. - candid:loadlists: read peaks c13no_unfold2.peaks Peak list "c13no_unfold2.peaks" read, 1897 peaks, 0 assignments. - candid:loadlists: read prot at3g01050.prot unknown=warn append *** WARNING: Illegal residue number 2. *** WARNING: Illegal residue number 3. *** WARNING: Illegal residue number 4. *** WARNING: Illegal residue number 5. *** WARNING: Illegal residue number 6. *** WARNING: Illegal residue number 7. *** WARNING: Illegal residue number 8. *** WARNING: Illegal residue number 9. *** WARNING: Illegal residue number 109. *** WARNING: Illegal residue number 110. *** WARNING: Illegal residue number 111. *** WARNING: Illegal residue number 113. *** WARNING: Illegal residue number 114. *** WARNING: Illegal residue number 115. *** WARNING: Illegal residue number 117. *** WARNING: Illegal residue number 118. *** WARNING: Illegal residue number 119. *** WARNING: Illegal residue number 121. *** WARNING: Illegal residue number 122. *** WARNING: Illegal residue number 123. *** WARNING: Illegal residue number 124. *** WARNING: Illegal residue number 125. *** WARNING: Illegal residue number 126. Chemical shift list "at3g01050.prot" read, 989 chemical shifts. - candid:loadlists: read peaks c13no_ar.peaks append Peak list "c13no_ar.peaks" read, 241 peaks, 27 assignments. - candid:loadlists: read prot at3g01050.prot unknown=warn append *** WARNING: Illegal residue number 2. *** WARNING: Illegal residue number 3. *** WARNING: Illegal residue number 4. *** WARNING: Illegal residue number 5. *** WARNING: Illegal residue number 6. *** WARNING: Illegal residue number 7. *** WARNING: Illegal residue number 8. *** WARNING: Illegal residue number 9. *** WARNING: Illegal residue number 109. *** WARNING: Illegal residue number 110. *** WARNING: Illegal residue number 111. *** WARNING: Illegal residue number 113. *** WARNING: Illegal residue number 114. *** WARNING: Illegal residue number 115. *** WARNING: Illegal residue number 117. *** WARNING: Illegal residue number 118. *** WARNING: Illegal residue number 119. *** WARNING: Illegal residue number 121. *** WARNING: Illegal residue number 122. *** WARNING: Illegal residue number 123. *** WARNING: Illegal residue number 124. *** WARNING: Illegal residue number 125. *** WARNING: Illegal residue number 126. Chemical shift list "at3g01050.prot" read, 989 chemical shifts. - candid:loadlists: read peaks n15no_candid.peaks append *** WARNING: Assignment of peak 78 not found in chemical shift list. *** WARNING: Assignment of peak 79 not found in chemical shift list. *** WARNING: Assignment of peak 112 not found in chemical shift list. *** WARNING: Assignment of peak 113 not found in chemical shift list. *** WARNING: Assignment of peak 116 not found in chemical shift list. *** WARNING: Assignment of peak 117 not found in chemical shift list. *** WARNING: Assignment of peak 129 not found in chemical shift list. *** WARNING: Assignment of peak 161 not found in chemical shift list. *** WARNING: Assignment of peak 162 not found in chemical shift list. *** WARNING: Assignment of peak 164 not found in chemical shift list. *** WARNING: Assignment of peak 168 not found in chemical shift list. *** WARNING: Assignment of peak 192 not found in chemical shift list. *** WARNING: Assignment of peak 207 not found in chemical shift list. *** WARNING: Assignment of peak 209 not found in chemical shift list. *** WARNING: Assignment of peak 210 not found in chemical shift list. *** WARNING: Assignment of peak 211 not found in chemical shift list. *** WARNING: Assignment of peak 212 not found in chemical shift list. *** WARNING: Assignment of peak 214 not found in chemical shift list. *** WARNING: Assignment of peak 269 not found in chemical shift list. *** WARNING: Assignment of peak 317 not found in chemical shift list. *** WARNING: Assignment of peak 319 not found in chemical shift list. *** WARNING: Assignment of peak 320 not found in chemical shift list. *** WARNING: Assignment of peak 321 not found in chemical shift list. *** WARNING: Assignment of peak 332 not found in chemical shift list. *** WARNING: Assignment of peak 333 not found in chemical shift list. *** WARNING: Assignment of peak 334 not found in chemical shift list. *** WARNING: Assignment of peak 335 not found in chemical shift list. *** WARNING: Assignment of peak 336 not found in chemical shift list. *** WARNING: Assignment of peak 338 not found in chemical shift list. *** WARNING: Assignment of peak 340 not found in chemical shift list. *** WARNING: Assignment of peak 341 not found in chemical shift list. *** WARNING: Assignment of peak 343 not found in chemical shift list. *** WARNING: Assignment of peak 344 not found in chemical shift list. *** WARNING: Assignment of peak 345 not found in chemical shift list. *** WARNING: Assignment of peak 346 not found in chemical shift list. *** WARNING: Assignment of peak 349 not found in chemical shift list. *** WARNING: Assignment of peak 350 not found in chemical shift list. *** WARNING: Assignment of peak 351 not found in chemical shift list. *** WARNING: Assignment of peak 352 not found in chemical shift list. *** WARNING: Assignment of peak 354 not found in chemical shift list. *** WARNING: Assignment of peak 355 not found in chemical shift list. *** WARNING: Assignment of peak 356 not found in chemical shift list. *** WARNING: Assignment of peak 358 not found in chemical shift list. *** WARNING: Assignment of peak 359 not found in chemical shift list. *** WARNING: Assignment of peak 360 not found in chemical shift list. *** WARNING: Assignment of peak 361 not found in chemical shift list. *** WARNING: Assignment of peak 362 not found in chemical shift list. *** WARNING: Assignment of peak 364 not found in chemical shift list. *** WARNING: Assignment of peak 365 not found in chemical shift list. *** WARNING: Assignment of peak 367 not found in chemical shift list. *** WARNING: Assignment of peak 368 not found in chemical shift list. *** WARNING: Assignment of peak 369 not found in chemical shift list. *** WARNING: Assignment of peak 370 not found in chemical shift list. *** WARNING: Assignment of peak 371 not found in chemical shift list. *** WARNING: Assignment of peak 372 not found in chemical shift list. *** WARNING: Assignment of peak 373 not found in chemical shift list. *** WARNING: Assignment of peak 374 not found in chemical shift list. *** WARNING: Assignment of peak 375 not found in chemical shift list. *** WARNING: Assignment of peak 377 not found in chemical shift list. *** WARNING: Assignment of peak 378 not found in chemical shift list. *** WARNING: Assignment of peak 397 not found in chemical shift list. *** WARNING: Assignment of peak 399 not found in chemical shift list. *** WARNING: Assignment of peak 400 not found in chemical shift list. *** WARNING: Assignment of peak 402 not found in chemical shift list. *** WARNING: Assignment of peak 404 not found in chemical shift list. *** WARNING: Assignment of peak 407 not found in chemical shift list. *** WARNING: Assignment of peak 439 not found in chemical shift list. *** WARNING: Assignment of peak 441 not found in chemical shift list. *** WARNING: Assignment of peak 452 not found in chemical shift list. *** WARNING: Assignment of peak 462 not found in chemical shift list. *** WARNING: Assignment of peak 463 not found in chemical shift list. *** WARNING: Assignment of peak 464 not found in chemical shift list. *** WARNING: Assignment of peak 465 not found in chemical shift list. *** WARNING: Assignment of peak 466 not found in chemical shift list. *** WARNING: Assignment of peak 470 not found in chemical shift list. *** WARNING: Assignment of peak 479 not found in chemical shift list. *** WARNING: Assignment of peak 480 not found in chemical shift list. *** WARNING: Assignment of peak 481 not found in chemical shift list. *** WARNING: Assignment of peak 482 not found in chemical shift list. *** WARNING: Assignment of peak 545 not found in chemical shift list. *** WARNING: Assignment of peak 546 not found in chemical shift list. *** WARNING: Assignment of peak 547 not found in chemical shift list. *** WARNING: Assignment of peak 548 not found in chemical shift list. *** WARNING: Assignment of peak 549 not found in chemical shift list. *** WARNING: Assignment of peak 550 not found in chemical shift list. *** WARNING: Assignment of peak 561 not found in chemical shift list. *** WARNING: Assignment of peak 562 not found in chemical shift list. *** WARNING: Assignment of peak 563 not found in chemical shift list. *** WARNING: Assignment of peak 609 not found in chemical shift list. *** WARNING: Assignment of peak 611 not found in chemical shift list. *** WARNING: Assignment of peak 613 not found in chemical shift list. *** WARNING: Assignment of peak 692 not found in chemical shift list. *** WARNING: Assignment of peak 694 not found in chemical shift list. *** WARNING: Assignment of peak 695 not found in chemical shift list. *** WARNING: Assignment of peak 696 not found in chemical shift list. *** WARNING: Assignment of peak 697 not found in chemical shift list. *** WARNING: Assignment of peak 698 not found in chemical shift list. *** WARNING: Assignment of peak 699 not found in chemical shift list. *** WARNING: Assignment of peak 992 not found in chemical shift list. *** WARNING: Assignment of peak 993 not found in chemical shift list. *** WARNING: Assignment of peak 994 not found in chemical shift list. *** WARNING: Assignment of peak 995 not found in chemical shift list. *** WARNING: Assignment of peak 1009 not found in chemical shift list. *** WARNING: Assignment of peak 1010 not found in chemical shift list. *** WARNING: Assignment of peak 1011 not found in chemical shift list. *** WARNING: Assignment of peak 1099 not found in chemical shift list. *** WARNING: Assignment of peak 1101 not found in chemical shift list. *** WARNING: Assignment of peak 1110 not found in chemical shift list. *** WARNING: Assignment of peak 1188 not found in chemical shift list. *** WARNING: Assignment of peak 1189 not found in chemical shift list. *** WARNING: Assignment of peak 1203 not found in chemical shift list. *** WARNING: Assignment of peak 1209 not found in chemical shift list. *** WARNING: Assignment of peak 1211 not found in chemical shift list. *** WARNING: Assignment of peak 1212 not found in chemical shift list. *** WARNING: Assignment of peak 1214 not found in chemical shift list. Peak list "n15no_candid.peaks" read, 1135 peaks, 628 assignments. - candid:loadlists: peaks set volume=abs(volume) Volume of 3273 peaks set. - candid:loadlists: peaks select none 0 of 3273 peaks, 0 of 3273 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 3273 peaks deleted. - candid:loadlists: peaks select "! *, *" 3273 of 3273 peaks, 3273 of 3273 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 : 1897 with diagonal assignment : 167 without assignment possibility : 687 with one assignment possibility : 42 with multiple assignment possibilities : 1001 with given assignment possibilities : 0 with unique volume contribution : 399 with multiple volume contributions : 644 eliminated by violation filter : 0 Peaks: selected : 1897 without assignment : 868 with assignment : 1029 with unique assignment : 511 with multiple assignment : 518 with reference assignment : 0 with identical reference assignment : 0 with compatible reference assignment : 0 with incompatible reference assignment : 0 with additional reference assignment : 0 with additional assignment : 1029 Atoms with eliminated volume contribution > 2.5: HA ASN 15 4.7 HG LEU 17 2.7 QD1 LEU 17 3.6 HE3 LYS+ 20 2.8 QD2 LEU 23 5.0 HG2 LYS+ 32 6.0 QB ALA 33 3.0 HA LYS+ 44 10.1 HA ILE 48 3.0 HB3 LYS+ 55 3.1 HD3 LYS+ 55 2.9 HA1 GLY 58 6.7 HA PRO 59 3.0 HB VAL 62 3.0 QG2 VAL 62 3.3 HN LYS+ 66 2.5 QD1 ILE 68 2.8 HB3 SER 69 3.0 QB ALA 70 2.9 HA VAL 73 5.0 HB VAL 73 3.8 HG LEU 74 11.6 QD1 LEU 74 5.0 HG3 ARG+ 84 5.9 HG3 PRO 86 2.8 HB VAL 87 3.0 HA ALA 91 2.7 QG2 VAL 94 3.0 HB3 MET 97 2.5 HG3 MET 97 5.5 QD1 ILE 100 6.0 QG2 ILE 101 5.0 QD1 ILE 101 3.0 QG2 THR 106 2.7 HA GLU- 107 2.9 HG3 LYS+ 108 6.6 Peaks: selected : 241 with diagonal assignment : 14 without assignment possibility : 149 with one assignment possibility : 10 with multiple assignment possibilities : 68 with given assignment possibilities : 0 with unique volume contribution : 39 with multiple volume contributions : 39 eliminated by violation filter : 0 Peaks: selected : 241 without assignment : 158 with assignment : 83 with unique assignment : 51 with multiple assignment : 32 with reference assignment : 27 with identical reference assignment : 26 with compatible reference assignment : 1 with incompatible reference assignment : 0 with additional reference assignment : 0 with additional assignment : 56 Atoms with eliminated volume contribution > 2.5: Peaks: selected : 1135 with diagonal assignment : 107 without assignment possibility : 297 with one assignment possibility : 34 with multiple assignment possibilities : 697 with given assignment possibilities : 0 with unique volume contribution : 392 with multiple volume contributions : 339 eliminated by violation filter : 0 Peaks: selected : 1135 without assignment : 361 with assignment : 774 with unique assignment : 479 with multiple assignment : 295 with reference assignment : 610 with identical reference assignment : 395 with compatible reference assignment : 180 with incompatible reference assignment : 28 with additional reference assignment : 7 with additional assignment : 171 Atoms with eliminated volume contribution > 2.5: HN ALA 11 3.0 HN HIS+ 14 3.0 HA ASN 15 6.1 HB ILE 48 2.6 HA1 GLY 58 2.7 HN SER 69 2.5 HN SER 77 2.9 HN THR 96 3.0 HN VAL 99 3.0 - candid: peaks select " ** list=1" 1897 of 3273 peaks, 2925 of 4882 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 1.70E+08 set for 1794 atoms. - candid: peaks select " ** list=2" 241 of 3273 peaks, 305 of 4882 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 1.99E+07 set for 1794 atoms. - candid: peaks select " ** list=3" 1135 of 3273 peaks, 1652 of 4882 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 5.33E+07 set for 1794 atoms. - candid: peaks unassign ** Assignment of 4882 peaks deleted. - candid: peaks select ** 3273 of 3273 peaks, 3273 of 3273 assignments selected. - candid: peaks select " ** list=1" 1897 of 3273 peaks, 2775 of 4634 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 7.26E+07 set for 1794 atoms. - candid: peaks calibrate " ** list=1" 806 upper limits added, 2/399 at lower/upper bound, average 5.16 A. - candid: write upl c13no_unfold2-cycle3.upl Distance constraint file "c13no_unfold2-cycle3.upl" written, 806 upper limits, 1638 assignments. - candid: caltab Distance constraints: -2.99 A: 5 0.6% 3.00-3.99 A: 17 2.1% 4.00-4.99 A: 206 25.6% 5.00-5.99 A: 578 71.7% 6.00- A: 0 0.0% All: 806 100.0% - candid: peaks select " ** list=2" 241 of 3273 peaks, 300 of 4634 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 1.98E+07 set for 1794 atoms. - candid: peaks calibrate " ** list=2" 68 upper limits added, 0/1 at lower/upper bound, average 4.71 A. - candid: write upl c13no_ar-cycle3.upl Distance constraint file "c13no_ar-cycle3.upl" written, 68 upper limits, 126 assignments. - candid: caltab Distance constraints: -2.99 A: 0 0.0% 3.00-3.99 A: 7 10.3% 4.00-4.99 A: 39 57.4% 5.00-5.99 A: 22 32.4% 6.00- A: 0 0.0% All: 68 100.0% - candid: peaks select " ** list=3" 1135 of 3273 peaks, 1559 of 4634 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 3.47E+07 set for 1794 atoms. - candid: peaks calibrate " ** list=3" 632 upper limits added, 0/125 at lower/upper bound, average 4.90 A. - candid: write upl n15no_candid-cycle3.upl Distance constraint file "n15no_candid-cycle3.upl" written, 632 upper limits, 1045 assignments. - candid: caltab Distance constraints: -2.99 A: 0 0.0% 3.00-3.99 A: 34 5.4% 4.00-4.99 A: 301 47.6% 5.00-5.99 A: 297 47.0% 6.00- A: 0 0.0% All: 632 100.0% - candid: distance delete 1045 distance constraints deleted. - candid: read upl c13no_unfold2-cycle3.upl append Distance constraint file "c13no_unfold2-cycle3.upl" read, 806 upper limits, 1638 assignments. - candid: read upl c13no_ar-cycle3.upl append Distance constraint file "c13no_ar-cycle3.upl" read, 68 upper limits, 126 assignments. - candid: distance unique 54 duplicate distance constraints deleted. - candid: read upl n15no_candid-cycle3.upl append Distance constraint file "n15no_candid-cycle3.upl" read, 632 upper limits, 1045 assignments. - candid: distance unique 129 duplicate distance constraints deleted. - candid: distance multiple 494 distance constraints deleted. - candid: write upl cycle3.upl Distance constraint file "cycle3.upl" written, 829 upper limits, 1885 assignments. - candid: caltab Distance constraints: -2.99 A: 3 0.4% 3.00-3.99 A: 22 2.7% 4.00-4.99 A: 262 31.6% 5.00-5.99 A: 542 65.4% 6.00- A: 0 0.0% All: 829 100.0% - 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, 99 residues. - CANDID:ANNEAL: read upl cycle3.upl Distance constraint file "cycle3.upl" read, 829 upper limits, 1885 assignments. - CANDID:ANNEAL: read aco at3g01050.aco Angle constraint file "at3g01050.aco" read, 112 constraints for 112 angles. - CANDID:ANNEAL: calc_all structures=n steps=10000 100 structures selected. 100 random structures created (seed 5671). Structure annealed in 43 s, f = 189.992. Structure annealed in 43 s, f = 181.422. Structure annealed in 42 s, f = 144.867. Structure annealed in 42 s, f = 164.266. Structure annealed in 43 s, f = 170.442. Structure annealed in 43 s, f = 163.754. Structure annealed in 42 s, f = 125.975. Structure annealed in 43 s, f = 129.004. Structure annealed in 43 s, f = 163.197. Structure annealed in 44 s, f = 213.210. Structure annealed in 43 s, f = 161.240. Structure annealed in 43 s, f = 207.737. Structure annealed in 43 s, f = 164.374. Structure annealed in 43 s, f = 140.022. Structure annealed in 42 s, f = 172.987. Structure annealed in 42 s, f = 139.053. Structure annealed in 42 s, f = 185.287. Structure annealed in 43 s, f = 187.755. Structure annealed in 42 s, f = 143.631. Structure annealed in 43 s, f = 187.831. Structure annealed in 43 s, f = 160.108. Structure annealed in 42 s, f = 174.774. Structure annealed in 43 s, f = 159.537. Structure annealed in 42 s, f = 168.262. Structure annealed in 43 s, f = 168.821. Structure annealed in 43 s, f = 172.700. Structure annealed in 42 s, f = 157.701. Structure annealed in 44 s, f = 162.030. Structure annealed in 43 s, f = 145.438. Structure annealed in 43 s, f = 209.444. Structure annealed in 42 s, f = 148.807. Structure annealed in 43 s, f = 183.871. Structure annealed in 43 s, f = 148.077. Structure annealed in 43 s, f = 122.728. Structure annealed in 43 s, f = 216.674. Structure annealed in 42 s, f = 175.060. Structure annealed in 43 s, f = 142.954. Structure annealed in 42 s, f = 200.424. Structure annealed in 43 s, f = 190.049. Structure annealed in 42 s, f = 156.845. Structure annealed in 43 s, f = 183.333. Structure annealed in 43 s, f = 170.042. Structure annealed in 44 s, f = 155.370. Structure annealed in 42 s, f = 165.174. Structure annealed in 43 s, f = 220.128. Structure annealed in 43 s, f = 171.689. Structure annealed in 43 s, f = 186.503. Structure annealed in 43 s, f = 151.019. Structure annealed in 43 s, f = 215.641. Structure annealed in 43 s, f = 159.529. Structure annealed in 43 s, f = 143.848. Structure annealed in 43 s, f = 170.555. Structure annealed in 43 s, f = 172.039. Structure annealed in 44 s, f = 181.962. Structure annealed in 43 s, f = 178.689. Structure annealed in 43 s, f = 168.145. Structure annealed in 43 s, f = 132.687. Structure annealed in 43 s, f = 165.012. Structure annealed in 43 s, f = 176.321. Structure annealed in 44 s, f = 134.441. Structure annealed in 43 s, f = 149.676. Structure annealed in 43 s, f = 155.954. Structure annealed in 42 s, f = 143.164. Structure annealed in 44 s, f = 223.133. Structure annealed in 43 s, f = 161.386. Structure annealed in 42 s, f = 130.220. Structure annealed in 43 s, f = 134.226. Structure annealed in 44 s, f = 259.380. Structure annealed in 43 s, f = 150.839. Structure annealed in 44 s, f = 144.494. Structure annealed in 43 s, f = 173.781. Structure annealed in 42 s, f = 149.433. Structure annealed in 42 s, f = 165.410. Structure annealed in 43 s, f = 181.073. Structure annealed in 43 s, f = 164.339. Structure annealed in 43 s, f = 139.563. Structure annealed in 43 s, f = 160.479. Structure annealed in 43 s, f = 137.613. Structure annealed in 43 s, f = 175.964. Structure annealed in 42 s, f = 138.238. Structure annealed in 43 s, f = 142.985. Structure annealed in 42 s, f = 159.319. Structure annealed in 44 s, f = 129.659. Structure annealed in 43 s, f = 118.667. Structure annealed in 43 s, f = 231.071. Structure annealed in 43 s, f = 134.210. Structure annealed in 43 s, f = 186.939. Structure annealed in 43 s, f = 180.475. Structure annealed in 42 s, f = 145.568. Structure annealed in 43 s, f = 218.854. Structure annealed in 44 s, f = 185.270. Structure annealed in 42 s, f = 142.757. Structure annealed in 43 s, f = 170.320. Structure annealed in 42 s, f = 189.545. Structure annealed in 44 s, f = 196.165. Structure annealed in 42 s, f = 153.272. Structure annealed in 45 s, f = 154.644. Structure annealed in 42 s, f = 161.599. Structure annealed in 44 s, f = 159.176. Structure annealed in 43 s, f = 211.751. 100 structures finished in 1076 s (10 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 1 118.67 50 77.7 2.12 98 66.5 0.83 59 924.7 53.57 2 122.73 47 80.2 2.60 103 68.0 0.65 49 860.5 63.53 3 126.11 52 80.9 1.97 86 65.1 0.70 53 1022.0 43.42 4 129.00 57 86.4 2.18 106 72.4 0.72 45 796.3 43.05 5 129.66 51 84.5 2.12 82 62.0 0.87 52 1049.0 69.10 6 130.22 50 79.4 1.69 120 79.5 0.71 54 1001.1 44.05 7 132.69 48 79.6 1.83 104 67.8 0.64 54 1074.9 62.97 8 134.21 49 84.0 2.24 105 67.1 0.70 55 1017.2 52.64 9 134.23 60 91.5 2.33 103 64.4 0.68 57 1070.7 35.81 10 134.44 53 83.7 2.62 122 77.5 0.81 62 992.1 35.17 11 137.61 52 83.0 1.89 122 73.8 0.72 62 1138.8 57.17 12 138.24 56 88.9 2.14 131 78.3 0.68 57 903.6 38.63 13 139.05 56 85.1 2.39 138 84.4 0.85 58 882.3 42.17 14 139.56 58 88.4 2.12 112 77.1 0.71 60 966.0 53.89 15 140.07 57 89.1 2.10 118 75.5 0.84 56 933.2 52.68 16 142.76 53 80.2 2.50 133 79.7 0.80 49 1009.8 59.94 17 142.95 60 87.3 1.77 115 74.9 0.79 61 1057.4 63.50 18 142.98 60 88.5 1.63 121 78.2 0.75 52 964.0 70.29 19 143.16 44 74.1 2.08 107 69.0 0.85 55 1056.9 62.06 20 143.63 44 77.0 2.64 105 73.9 0.71 53 1058.2 81.16 Ave 135.10 53 83.5 2.15 112 72.7 0.75 55 988.9 54.24 +/- 7.07 5 4.6 0.29 14 6.0 0.07 4 82.9 12.24 Min 118.67 44 74.1 1.63 82 62.0 0.64 45 796.3 35.17 Max 143.63 60 91.5 2.64 138 84.4 0.87 62 1138.8 81.16 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, 99 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, 829 upper limits, 1885 assignments. - candid:loadlists: read prot at3g01050.prot unknown=warn *** WARNING: Illegal residue number 2. *** WARNING: Illegal residue number 3. *** WARNING: Illegal residue number 4. *** WARNING: Illegal residue number 5. *** WARNING: Illegal residue number 6. *** WARNING: Illegal residue number 7. *** WARNING: Illegal residue number 8. *** WARNING: Illegal residue number 9. *** WARNING: Illegal residue number 109. *** WARNING: Illegal residue number 110. *** WARNING: Illegal residue number 111. *** WARNING: Illegal residue number 113. *** WARNING: Illegal residue number 114. *** WARNING: Illegal residue number 115. *** WARNING: Illegal residue number 117. *** WARNING: Illegal residue number 118. *** WARNING: Illegal residue number 119. *** WARNING: Illegal residue number 121. *** WARNING: Illegal residue number 122. *** WARNING: Illegal residue number 123. *** WARNING: Illegal residue number 124. *** WARNING: Illegal residue number 125. *** WARNING: Illegal residue number 126. Chemical shift list "at3g01050.prot" read, 989 chemical shifts. - candid:loadlists: read peaks c13no_unfold2.peaks Peak list "c13no_unfold2.peaks" read, 1897 peaks, 0 assignments. - candid:loadlists: read prot at3g01050.prot unknown=warn append *** WARNING: Illegal residue number 2. *** WARNING: Illegal residue number 3. *** WARNING: Illegal residue number 4. *** WARNING: Illegal residue number 5. *** WARNING: Illegal residue number 6. *** WARNING: Illegal residue number 7. *** WARNING: Illegal residue number 8. *** WARNING: Illegal residue number 9. *** WARNING: Illegal residue number 109. *** WARNING: Illegal residue number 110. *** WARNING: Illegal residue number 111. *** WARNING: Illegal residue number 113. *** WARNING: Illegal residue number 114. *** WARNING: Illegal residue number 115. *** WARNING: Illegal residue number 117. *** WARNING: Illegal residue number 118. *** WARNING: Illegal residue number 119. *** WARNING: Illegal residue number 121. *** WARNING: Illegal residue number 122. *** WARNING: Illegal residue number 123. *** WARNING: Illegal residue number 124. *** WARNING: Illegal residue number 125. *** WARNING: Illegal residue number 126. Chemical shift list "at3g01050.prot" read, 989 chemical shifts. - candid:loadlists: read peaks c13no_ar.peaks append Peak list "c13no_ar.peaks" read, 241 peaks, 27 assignments. - candid:loadlists: read prot at3g01050.prot unknown=warn append *** WARNING: Illegal residue number 2. *** WARNING: Illegal residue number 3. *** WARNING: Illegal residue number 4. *** WARNING: Illegal residue number 5. *** WARNING: Illegal residue number 6. *** WARNING: Illegal residue number 7. *** WARNING: Illegal residue number 8. *** WARNING: Illegal residue number 9. *** WARNING: Illegal residue number 109. *** WARNING: Illegal residue number 110. *** WARNING: Illegal residue number 111. *** WARNING: Illegal residue number 113. *** WARNING: Illegal residue number 114. *** WARNING: Illegal residue number 115. *** WARNING: Illegal residue number 117. *** WARNING: Illegal residue number 118. *** WARNING: Illegal residue number 119. *** WARNING: Illegal residue number 121. *** WARNING: Illegal residue number 122. *** WARNING: Illegal residue number 123. *** WARNING: Illegal residue number 124. *** WARNING: Illegal residue number 125. *** WARNING: Illegal residue number 126. Chemical shift list "at3g01050.prot" read, 989 chemical shifts. - candid:loadlists: read peaks n15no_candid.peaks append *** WARNING: Assignment of peak 78 not found in chemical shift list. *** WARNING: Assignment of peak 79 not found in chemical shift list. *** WARNING: Assignment of peak 112 not found in chemical shift list. *** WARNING: Assignment of peak 113 not found in chemical shift list. *** WARNING: Assignment of peak 116 not found in chemical shift list. *** WARNING: Assignment of peak 117 not found in chemical shift list. *** WARNING: Assignment of peak 129 not found in chemical shift list. *** WARNING: Assignment of peak 161 not found in chemical shift list. *** WARNING: Assignment of peak 162 not found in chemical shift list. *** WARNING: Assignment of peak 164 not found in chemical shift list. *** WARNING: Assignment of peak 168 not found in chemical shift list. *** WARNING: Assignment of peak 192 not found in chemical shift list. *** WARNING: Assignment of peak 207 not found in chemical shift list. *** WARNING: Assignment of peak 209 not found in chemical shift list. *** WARNING: Assignment of peak 210 not found in chemical shift list. *** WARNING: Assignment of peak 211 not found in chemical shift list. *** WARNING: Assignment of peak 212 not found in chemical shift list. *** WARNING: Assignment of peak 214 not found in chemical shift list. *** WARNING: Assignment of peak 269 not found in chemical shift list. *** WARNING: Assignment of peak 317 not found in chemical shift list. *** WARNING: Assignment of peak 319 not found in chemical shift list. *** WARNING: Assignment of peak 320 not found in chemical shift list. *** WARNING: Assignment of peak 321 not found in chemical shift list. *** WARNING: Assignment of peak 332 not found in chemical shift list. *** WARNING: Assignment of peak 333 not found in chemical shift list. *** WARNING: Assignment of peak 334 not found in chemical shift list. *** WARNING: Assignment of peak 335 not found in chemical shift list. *** WARNING: Assignment of peak 336 not found in chemical shift list. *** WARNING: Assignment of peak 338 not found in chemical shift list. *** WARNING: Assignment of peak 340 not found in chemical shift list. *** WARNING: Assignment of peak 341 not found in chemical shift list. *** WARNING: Assignment of peak 343 not found in chemical shift list. *** WARNING: Assignment of peak 344 not found in chemical shift list. *** WARNING: Assignment of peak 345 not found in chemical shift list. *** WARNING: Assignment of peak 346 not found in chemical shift list. *** WARNING: Assignment of peak 349 not found in chemical shift list. *** WARNING: Assignment of peak 350 not found in chemical shift list. *** WARNING: Assignment of peak 351 not found in chemical shift list. *** WARNING: Assignment of peak 352 not found in chemical shift list. *** WARNING: Assignment of peak 354 not found in chemical shift list. *** WARNING: Assignment of peak 355 not found in chemical shift list. *** WARNING: Assignment of peak 356 not found in chemical shift list. *** WARNING: Assignment of peak 358 not found in chemical shift list. *** WARNING: Assignment of peak 359 not found in chemical shift list. *** WARNING: Assignment of peak 360 not found in chemical shift list. *** WARNING: Assignment of peak 361 not found in chemical shift list. *** WARNING: Assignment of peak 362 not found in chemical shift list. *** WARNING: Assignment of peak 364 not found in chemical shift list. *** WARNING: Assignment of peak 365 not found in chemical shift list. *** WARNING: Assignment of peak 367 not found in chemical shift list. *** WARNING: Assignment of peak 368 not found in chemical shift list. *** WARNING: Assignment of peak 369 not found in chemical shift list. *** WARNING: Assignment of peak 370 not found in chemical shift list. *** WARNING: Assignment of peak 371 not found in chemical shift list. *** WARNING: Assignment of peak 372 not found in chemical shift list. *** WARNING: Assignment of peak 373 not found in chemical shift list. *** WARNING: Assignment of peak 374 not found in chemical shift list. *** WARNING: Assignment of peak 375 not found in chemical shift list. *** WARNING: Assignment of peak 377 not found in chemical shift list. *** WARNING: Assignment of peak 378 not found in chemical shift list. *** WARNING: Assignment of peak 397 not found in chemical shift list. *** WARNING: Assignment of peak 399 not found in chemical shift list. *** WARNING: Assignment of peak 400 not found in chemical shift list. *** WARNING: Assignment of peak 402 not found in chemical shift list. *** WARNING: Assignment of peak 404 not found in chemical shift list. *** WARNING: Assignment of peak 407 not found in chemical shift list. *** WARNING: Assignment of peak 439 not found in chemical shift list. *** WARNING: Assignment of peak 441 not found in chemical shift list. *** WARNING: Assignment of peak 452 not found in chemical shift list. *** WARNING: Assignment of peak 462 not found in chemical shift list. *** WARNING: Assignment of peak 463 not found in chemical shift list. *** WARNING: Assignment of peak 464 not found in chemical shift list. *** WARNING: Assignment of peak 465 not found in chemical shift list. *** WARNING: Assignment of peak 466 not found in chemical shift list. *** WARNING: Assignment of peak 470 not found in chemical shift list. *** WARNING: Assignment of peak 479 not found in chemical shift list. *** WARNING: Assignment of peak 480 not found in chemical shift list. *** WARNING: Assignment of peak 481 not found in chemical shift list. *** WARNING: Assignment of peak 482 not found in chemical shift list. *** WARNING: Assignment of peak 545 not found in chemical shift list. *** WARNING: Assignment of peak 546 not found in chemical shift list. *** WARNING: Assignment of peak 547 not found in chemical shift list. *** WARNING: Assignment of peak 548 not found in chemical shift list. *** WARNING: Assignment of peak 549 not found in chemical shift list. *** WARNING: Assignment of peak 550 not found in chemical shift list. *** WARNING: Assignment of peak 561 not found in chemical shift list. *** WARNING: Assignment of peak 562 not found in chemical shift list. *** WARNING: Assignment of peak 563 not found in chemical shift list. *** WARNING: Assignment of peak 609 not found in chemical shift list. *** WARNING: Assignment of peak 611 not found in chemical shift list. *** WARNING: Assignment of peak 613 not found in chemical shift list. *** WARNING: Assignment of peak 692 not found in chemical shift list. *** WARNING: Assignment of peak 694 not found in chemical shift list. *** WARNING: Assignment of peak 695 not found in chemical shift list. *** WARNING: Assignment of peak 696 not found in chemical shift list. *** WARNING: Assignment of peak 697 not found in chemical shift list. *** WARNING: Assignment of peak 698 not found in chemical shift list. *** WARNING: Assignment of peak 699 not found in chemical shift list. *** WARNING: Assignment of peak 992 not found in chemical shift list. *** WARNING: Assignment of peak 993 not found in chemical shift list. *** WARNING: Assignment of peak 994 not found in chemical shift list. *** WARNING: Assignment of peak 995 not found in chemical shift list. *** WARNING: Assignment of peak 1009 not found in chemical shift list. *** WARNING: Assignment of peak 1010 not found in chemical shift list. *** WARNING: Assignment of peak 1011 not found in chemical shift list. *** WARNING: Assignment of peak 1099 not found in chemical shift list. *** WARNING: Assignment of peak 1101 not found in chemical shift list. *** WARNING: Assignment of peak 1110 not found in chemical shift list. *** WARNING: Assignment of peak 1188 not found in chemical shift list. *** WARNING: Assignment of peak 1189 not found in chemical shift list. *** WARNING: Assignment of peak 1203 not found in chemical shift list. *** WARNING: Assignment of peak 1209 not found in chemical shift list. *** WARNING: Assignment of peak 1211 not found in chemical shift list. *** WARNING: Assignment of peak 1212 not found in chemical shift list. *** WARNING: Assignment of peak 1214 not found in chemical shift list. Peak list "n15no_candid.peaks" read, 1135 peaks, 628 assignments. - candid:loadlists: peaks set volume=abs(volume) Volume of 3273 peaks set. - candid:loadlists: peaks select none 0 of 3273 peaks, 0 of 3273 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 3273 peaks deleted. - candid:loadlists: peaks select "! *, *" 3273 of 3273 peaks, 3273 of 3273 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 : 1897 with diagonal assignment : 167 without assignment possibility : 687 with one assignment possibility : 42 with multiple assignment possibilities : 1001 with given assignment possibilities : 0 with unique volume contribution : 441 with multiple volume contributions : 602 eliminated by violation filter : 0 Peaks: selected : 1897 without assignment : 869 with assignment : 1028 with unique assignment : 539 with multiple assignment : 489 with reference assignment : 0 with identical reference assignment : 0 with compatible reference assignment : 0 with incompatible reference assignment : 0 with additional reference assignment : 0 with additional assignment : 1028 Atoms with eliminated volume contribution > 2.5: HA ASN 15 5.1 HA GLU- 18 3.8 HE3 LYS+ 20 3.5 QD2 LEU 23 5.0 HG2 LYS+ 32 3.9 QB ALA 33 3.0 QG2 THR 39 2.8 HA LYS+ 44 5.7 HA ILE 48 3.5 HD3 LYS+ 55 2.6 HA1 GLY 58 5.5 HA PRO 59 2.9 HB VAL 62 3.0 QG2 VAL 62 2.9 HN LYS+ 66 2.8 QD1 ILE 68 3.8 HB3 SER 69 3.0 QB ALA 70 2.9 HA VAL 73 5.5 HB VAL 73 5.0 HG LEU 74 9.2 QD1 LEU 74 4.0 HG3 ARG+ 84 5.7 HB VAL 87 3.0 QG2 VAL 94 3.0 HG3 MET 97 5.9 QD1 ILE 100 6.0 QG2 ILE 101 6.0 QD1 ILE 101 4.1 HB3 GLN 102 2.8 HA GLU- 107 2.6 HG3 LYS+ 108 6.7 Peaks: selected : 241 with diagonal assignment : 14 without assignment possibility : 149 with one assignment possibility : 10 with multiple assignment possibilities : 68 with given assignment possibilities : 0 with unique volume contribution : 42 with multiple volume contributions : 36 eliminated by violation filter : 0 Peaks: selected : 241 without assignment : 159 with assignment : 82 with unique assignment : 52 with multiple assignment : 30 with reference assignment : 27 with identical reference assignment : 25 with compatible reference assignment : 2 with incompatible reference assignment : 0 with additional reference assignment : 0 with additional assignment : 55 Atoms with eliminated volume contribution > 2.5: Peaks: selected : 1135 with diagonal assignment : 107 without assignment possibility : 297 with one assignment possibility : 34 with multiple assignment possibilities : 697 with given assignment possibilities : 0 with unique volume contribution : 399 with multiple volume contributions : 332 eliminated by violation filter : 0 Peaks: selected : 1135 without assignment : 365 with assignment : 770 with unique assignment : 482 with multiple assignment : 288 with reference assignment : 610 with identical reference assignment : 384 with compatible reference assignment : 190 with incompatible reference assignment : 29 with additional reference assignment : 7 with additional assignment : 167 Atoms with eliminated volume contribution > 2.5: HN ALA 11 3.0 HN HIS+ 14 4.0 HA ASN 15 6.8 HN SER 27 2.6 HB ILE 48 2.7 HA1 GLY 58 3.1 HN SER 69 2.7 HN SER 77 3.0 HN SER 88 2.6 HN THR 96 4.0 HN VAL 99 4.0 - candid: peaks select " ** list=1" 1897 of 3273 peaks, 2753 of 4602 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 5.75E+07 set for 1794 atoms. - candid: peaks select " ** list=2" 241 of 3273 peaks, 290 of 4602 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 2.04E+07 set for 1794 atoms. - candid: peaks select " ** list=3" 1135 of 3273 peaks, 1559 of 4602 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 3.75E+07 set for 1794 atoms. - candid: peaks unassign ** Assignment of 4602 peaks deleted. - candid: peaks select ** 3273 of 3273 peaks, 3273 of 3273 assignments selected. - candid: peaks select " ** list=1" 1897 of 3273 peaks, 2601 of 4362 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 2.60E+07 set for 1794 atoms. - candid: peaks calibrate " ** list=1" 767 upper limits added, 3/92 at lower/upper bound, average 4.60 A. - candid: write upl c13no_unfold2-cycle4.upl Distance constraint file "c13no_unfold2-cycle4.upl" written, 767 upper limits, 1425 assignments. - candid: caltab Distance constraints: -2.99 A: 6 0.8% 3.00-3.99 A: 137 17.9% 4.00-4.99 A: 404 52.7% 5.00-5.99 A: 220 28.7% 6.00- A: 0 0.0% All: 767 100.0% - candid: peaks select " ** list=2" 241 of 3273 peaks, 286 of 4362 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 2.11E+07 set for 1794 atoms. - candid: peaks calibrate " ** list=2" 68 upper limits added, 0/5 at lower/upper bound, average 4.76 A. - candid: write upl c13no_ar-cycle4.upl Distance constraint file "c13no_ar-cycle4.upl" written, 68 upper limits, 112 assignments. - candid: caltab Distance constraints: -2.99 A: 0 0.0% 3.00-3.99 A: 6 8.8% 4.00-4.99 A: 36 52.9% 5.00-5.99 A: 26 38.2% 6.00- A: 0 0.0% All: 68 100.0% - candid: peaks select " ** list=3" 1135 of 3273 peaks, 1475 of 4362 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 2.17E+07 set for 1794 atoms. - candid: peaks calibrate " ** list=3" 608 upper limits added, 0/46 at lower/upper bound, average 4.58 A. - candid: write upl n15no_candid-cycle4.upl Distance constraint file "n15no_candid-cycle4.upl" written, 608 upper limits, 937 assignments. - candid: caltab Distance constraints: -2.99 A: 4 0.7% 3.00-3.99 A: 74 12.2% 4.00-4.99 A: 395 65.0% 5.00-5.99 A: 135 22.2% 6.00- A: 0 0.0% All: 608 100.0% - candid: distance delete 937 distance constraints deleted. - candid: read upl c13no_unfold2-cycle4.upl append Distance constraint file "c13no_unfold2-cycle4.upl" read, 767 upper limits, 1425 assignments. - candid: read upl c13no_ar-cycle4.upl append Distance constraint file "c13no_ar-cycle4.upl" read, 68 upper limits, 112 assignments. - candid: distance unique 60 duplicate distance constraints deleted. - candid: read upl n15no_candid-cycle4.upl append Distance constraint file "n15no_candid-cycle4.upl" read, 608 upper limits, 937 assignments. - candid: distance unique 126 duplicate distance constraints deleted. - candid: distance multiple 459 distance constraints deleted. - candid: write upl cycle4.upl Distance constraint file "cycle4.upl" written, 798 upper limits, 1550 assignments. - candid: caltab Distance constraints: -2.99 A: 5 0.6% 3.00-3.99 A: 97 12.2% 4.00-4.99 A: 447 56.0% 5.00-5.99 A: 249 31.2% 6.00- A: 0 0.0% All: 798 100.0% - 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, 99 residues. - CANDID:ANNEAL: read upl cycle4.upl Distance constraint file "cycle4.upl" read, 798 upper limits, 1550 assignments. - CANDID:ANNEAL: read aco at3g01050.aco Angle constraint file "at3g01050.aco" read, 112 constraints for 112 angles. - CANDID:ANNEAL: calc_all structures=n steps=10000 100 structures selected. 100 random structures created (seed 5671). Structure annealed in 40 s, f = 183.279. Structure annealed in 39 s, f = 106.657. Structure annealed in 39 s, f = 75.3787. Structure annealed in 39 s, f = 115.001. Structure annealed in 40 s, f = 108.964. Structure annealed in 40 s, f = 100.521. Structure annealed in 39 s, f = 95.5848. Structure annealed in 40 s, f = 100.324. Structure annealed in 39 s, f = 96.4486. Structure annealed in 39 s, f = 111.492. Structure annealed in 41 s, f = 110.491. Structure annealed in 39 s, f = 116.180. Structure annealed in 39 s, f = 101.071. Structure annealed in 40 s, f = 121.480. Structure annealed in 39 s, f = 94.8815. Structure annealed in 39 s, f = 86.9685. Structure annealed in 40 s, f = 128.641. Structure annealed in 39 s, f = 133.756. Structure annealed in 39 s, f = 138.282. Structure annealed in 40 s, f = 111.010. Structure annealed in 40 s, f = 136.393. Structure annealed in 40 s, f = 93.6392. Structure annealed in 40 s, f = 133.479. Structure annealed in 41 s, f = 98.4383. Structure annealed in 39 s, f = 104.461. Structure annealed in 40 s, f = 130.250. Structure annealed in 39 s, f = 96.4102. Structure annealed in 40 s, f = 146.777. Structure annealed in 39 s, f = 119.227. Structure annealed in 39 s, f = 125.404. Structure annealed in 40 s, f = 142.591. Structure annealed in 39 s, f = 81.7105. Structure annealed in 39 s, f = 79.4688. Structure annealed in 40 s, f = 116.552. Structure annealed in 39 s, f = 122.028. Structure annealed in 39 s, f = 205.747. Structure annealed in 39 s, f = 123.973. Structure annealed in 40 s, f = 149.947. Structure annealed in 41 s, f = 93.7948. Structure annealed in 39 s, f = 121.590. Structure annealed in 40 s, f = 124.650. Structure annealed in 39 s, f = 111.234. Structure annealed in 40 s, f = 155.190. Structure annealed in 40 s, f = 118.523. Structure annealed in 39 s, f = 190.755. Structure annealed in 39 s, f = 94.8520. Structure annealed in 40 s, f = 120.485. Structure annealed in 40 s, f = 120.157. Structure annealed in 40 s, f = 86.9582. Structure annealed in 39 s, f = 165.994. Structure annealed in 40 s, f = 92.5176. Structure annealed in 40 s, f = 143.475. Structure annealed in 39 s, f = 139.175. Structure annealed in 40 s, f = 162.896. Structure annealed in 39 s, f = 150.848. Structure annealed in 41 s, f = 136.864. Structure annealed in 39 s, f = 114.463. Structure annealed in 39 s, f = 129.541. Structure annealed in 40 s, f = 134.408. Structure annealed in 40 s, f = 93.9533. Structure annealed in 40 s, f = 147.020. Structure annealed in 40 s, f = 159.788. Structure annealed in 40 s, f = 122.217. Structure annealed in 41 s, f = 133.604. Structure annealed in 40 s, f = 106.610. Structure annealed in 40 s, f = 125.756. Structure annealed in 39 s, f = 112.228. Structure annealed in 40 s, f = 107.384. Structure annealed in 40 s, f = 144.511. Structure annealed in 40 s, f = 123.958. Structure annealed in 40 s, f = 92.5112. Structure annealed in 40 s, f = 104.856. Structure annealed in 39 s, f = 98.3171. Structure annealed in 40 s, f = 88.9010. Structure annealed in 40 s, f = 118.018. Structure annealed in 39 s, f = 118.166. Structure annealed in 39 s, f = 133.373. Structure annealed in 39 s, f = 101.760. Structure annealed in 40 s, f = 128.559. Structure annealed in 39 s, f = 143.595. Structure annealed in 40 s, f = 113.915. Structure annealed in 39 s, f = 139.026. Structure annealed in 40 s, f = 132.778. Structure annealed in 39 s, f = 108.951. Structure annealed in 40 s, f = 97.7312. Structure annealed in 40 s, f = 133.322. Structure annealed in 40 s, f = 107.364. Structure annealed in 40 s, f = 110.224. Structure annealed in 40 s, f = 148.004. Structure annealed in 40 s, f = 159.331. Structure annealed in 40 s, f = 119.841. Structure annealed in 39 s, f = 120.250. Structure annealed in 40 s, f = 103.964. Structure annealed in 39 s, f = 137.743. Structure annealed in 40 s, f = 97.7334. Structure annealed in 40 s, f = 130.627. Structure annealed in 39 s, f = 145.096. Structure annealed in 40 s, f = 186.826. Structure annealed in 40 s, f = 114.953. Structure annealed in 39 s, f = 91.5771. 100 structures finished in 996 s (9 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 75.38 88 66.2 1.85 69 52.3 0.59 43 620.9 32.64 2 79.47 74 63.7 1.48 73 51.5 0.58 47 759.5 31.27 3 81.71 95 68.4 1.59 75 54.7 0.64 41 652.9 34.64 4 86.96 85 68.6 2.04 78 53.0 0.55 50 690.3 32.96 5 86.97 88 68.2 1.87 57 49.3 0.71 46 707.1 34.28 6 88.90 93 63.0 1.22 56 46.4 0.61 50 969.7 49.45 7 91.58 89 69.6 1.52 54 52.7 0.67 49 851.1 46.09 8 92.51 96 76.1 2.24 85 58.5 0.59 35 613.4 33.48 9 92.52 109 80.3 2.12 85 58.2 0.57 43 682.1 28.75 10 93.64 93 72.7 1.51 73 52.9 0.56 52 811.3 63.96 11 93.78 97 77.2 1.56 83 57.9 0.69 45 708.2 40.18 12 93.95 85 68.3 1.74 96 64.0 0.73 55 756.1 26.89 13 94.85 90 69.9 1.90 65 50.9 0.52 44 730.8 72.31 14 94.88 94 72.3 1.56 104 69.9 0.65 48 640.8 26.19 15 95.59 89 70.5 2.62 98 63.0 0.62 48 697.4 43.91 16 96.41 86 68.6 1.72 80 58.5 0.70 49 845.6 57.62 17 96.45 83 61.7 1.85 76 52.8 0.75 49 927.5 48.96 18 97.73 96 76.4 1.70 84 63.3 0.64 47 719.8 44.92 19 97.73 93 71.3 1.67 85 62.0 0.63 46 860.6 35.67 20 98.32 87 71.6 1.52 87 60.5 0.66 46 797.4 57.04 Ave 91.47 91 70.2 1.76 78 56.6 0.63 47 752.1 42.06 +/- 6.24 7 4.7 0.31 13 5.8 0.06 4 97.4 12.59 Min 75.38 74 61.7 1.22 54 46.4 0.52 35 613.4 26.19 Max 98.32 109 80.3 2.62 104 69.9 0.75 55 969.7 72.31 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, 99 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, 798 upper limits, 1550 assignments. - candid:loadlists: read prot at3g01050.prot unknown=warn *** WARNING: Illegal residue number 2. *** WARNING: Illegal residue number 3. *** WARNING: Illegal residue number 4. *** WARNING: Illegal residue number 5. *** WARNING: Illegal residue number 6. *** WARNING: Illegal residue number 7. *** WARNING: Illegal residue number 8. *** WARNING: Illegal residue number 9. *** WARNING: Illegal residue number 109. *** WARNING: Illegal residue number 110. *** WARNING: Illegal residue number 111. *** WARNING: Illegal residue number 113. *** WARNING: Illegal residue number 114. *** WARNING: Illegal residue number 115. *** WARNING: Illegal residue number 117. *** WARNING: Illegal residue number 118. *** WARNING: Illegal residue number 119. *** WARNING: Illegal residue number 121. *** WARNING: Illegal residue number 122. *** WARNING: Illegal residue number 123. *** WARNING: Illegal residue number 124. *** WARNING: Illegal residue number 125. *** WARNING: Illegal residue number 126. Chemical shift list "at3g01050.prot" read, 989 chemical shifts. - candid:loadlists: read peaks c13no_unfold2.peaks Peak list "c13no_unfold2.peaks" read, 1897 peaks, 0 assignments. - candid:loadlists: read prot at3g01050.prot unknown=warn append *** WARNING: Illegal residue number 2. *** WARNING: Illegal residue number 3. *** WARNING: Illegal residue number 4. *** WARNING: Illegal residue number 5. *** WARNING: Illegal residue number 6. *** WARNING: Illegal residue number 7. *** WARNING: Illegal residue number 8. *** WARNING: Illegal residue number 9. *** WARNING: Illegal residue number 109. *** WARNING: Illegal residue number 110. *** WARNING: Illegal residue number 111. *** WARNING: Illegal residue number 113. *** WARNING: Illegal residue number 114. *** WARNING: Illegal residue number 115. *** WARNING: Illegal residue number 117. *** WARNING: Illegal residue number 118. *** WARNING: Illegal residue number 119. *** WARNING: Illegal residue number 121. *** WARNING: Illegal residue number 122. *** WARNING: Illegal residue number 123. *** WARNING: Illegal residue number 124. *** WARNING: Illegal residue number 125. *** WARNING: Illegal residue number 126. Chemical shift list "at3g01050.prot" read, 989 chemical shifts. - candid:loadlists: read peaks c13no_ar.peaks append Peak list "c13no_ar.peaks" read, 241 peaks, 27 assignments. - candid:loadlists: read prot at3g01050.prot unknown=warn append *** WARNING: Illegal residue number 2. *** WARNING: Illegal residue number 3. *** WARNING: Illegal residue number 4. *** WARNING: Illegal residue number 5. *** WARNING: Illegal residue number 6. *** WARNING: Illegal residue number 7. *** WARNING: Illegal residue number 8. *** WARNING: Illegal residue number 9. *** WARNING: Illegal residue number 109. *** WARNING: Illegal residue number 110. *** WARNING: Illegal residue number 111. *** WARNING: Illegal residue number 113. *** WARNING: Illegal residue number 114. *** WARNING: Illegal residue number 115. *** WARNING: Illegal residue number 117. *** WARNING: Illegal residue number 118. *** WARNING: Illegal residue number 119. *** WARNING: Illegal residue number 121. *** WARNING: Illegal residue number 122. *** WARNING: Illegal residue number 123. *** WARNING: Illegal residue number 124. *** WARNING: Illegal residue number 125. *** WARNING: Illegal residue number 126. Chemical shift list "at3g01050.prot" read, 989 chemical shifts. - candid:loadlists: read peaks n15no_candid.peaks append *** WARNING: Assignment of peak 78 not found in chemical shift list. *** WARNING: Assignment of peak 79 not found in chemical shift list. *** WARNING: Assignment of peak 112 not found in chemical shift list. *** WARNING: Assignment of peak 113 not found in chemical shift list. *** WARNING: Assignment of peak 116 not found in chemical shift list. *** WARNING: Assignment of peak 117 not found in chemical shift list. *** WARNING: Assignment of peak 129 not found in chemical shift list. *** WARNING: Assignment of peak 161 not found in chemical shift list. *** WARNING: Assignment of peak 162 not found in chemical shift list. *** WARNING: Assignment of peak 164 not found in chemical shift list. *** WARNING: Assignment of peak 168 not found in chemical shift list. *** WARNING: Assignment of peak 192 not found in chemical shift list. *** WARNING: Assignment of peak 207 not found in chemical shift list. *** WARNING: Assignment of peak 209 not found in chemical shift list. *** WARNING: Assignment of peak 210 not found in chemical shift list. *** WARNING: Assignment of peak 211 not found in chemical shift list. *** WARNING: Assignment of peak 212 not found in chemical shift list. *** WARNING: Assignment of peak 214 not found in chemical shift list. *** WARNING: Assignment of peak 269 not found in chemical shift list. *** WARNING: Assignment of peak 317 not found in chemical shift list. *** WARNING: Assignment of peak 319 not found in chemical shift list. *** WARNING: Assignment of peak 320 not found in chemical shift list. *** WARNING: Assignment of peak 321 not found in chemical shift list. *** WARNING: Assignment of peak 332 not found in chemical shift list. *** WARNING: Assignment of peak 333 not found in chemical shift list. *** WARNING: Assignment of peak 334 not found in chemical shift list. *** WARNING: Assignment of peak 335 not found in chemical shift list. *** WARNING: Assignment of peak 336 not found in chemical shift list. *** WARNING: Assignment of peak 338 not found in chemical shift list. *** WARNING: Assignment of peak 340 not found in chemical shift list. *** WARNING: Assignment of peak 341 not found in chemical shift list. *** WARNING: Assignment of peak 343 not found in chemical shift list. *** WARNING: Assignment of peak 344 not found in chemical shift list. *** WARNING: Assignment of peak 345 not found in chemical shift list. *** WARNING: Assignment of peak 346 not found in chemical shift list. *** WARNING: Assignment of peak 349 not found in chemical shift list. *** WARNING: Assignment of peak 350 not found in chemical shift list. *** WARNING: Assignment of peak 351 not found in chemical shift list. *** WARNING: Assignment of peak 352 not found in chemical shift list. *** WARNING: Assignment of peak 354 not found in chemical shift list. *** WARNING: Assignment of peak 355 not found in chemical shift list. *** WARNING: Assignment of peak 356 not found in chemical shift list. *** WARNING: Assignment of peak 358 not found in chemical shift list. *** WARNING: Assignment of peak 359 not found in chemical shift list. *** WARNING: Assignment of peak 360 not found in chemical shift list. *** WARNING: Assignment of peak 361 not found in chemical shift list. *** WARNING: Assignment of peak 362 not found in chemical shift list. *** WARNING: Assignment of peak 364 not found in chemical shift list. *** WARNING: Assignment of peak 365 not found in chemical shift list. *** WARNING: Assignment of peak 367 not found in chemical shift list. *** WARNING: Assignment of peak 368 not found in chemical shift list. *** WARNING: Assignment of peak 369 not found in chemical shift list. *** WARNING: Assignment of peak 370 not found in chemical shift list. *** WARNING: Assignment of peak 371 not found in chemical shift list. *** WARNING: Assignment of peak 372 not found in chemical shift list. *** WARNING: Assignment of peak 373 not found in chemical shift list. *** WARNING: Assignment of peak 374 not found in chemical shift list. *** WARNING: Assignment of peak 375 not found in chemical shift list. *** WARNING: Assignment of peak 377 not found in chemical shift list. *** WARNING: Assignment of peak 378 not found in chemical shift list. *** WARNING: Assignment of peak 397 not found in chemical shift list. *** WARNING: Assignment of peak 399 not found in chemical shift list. *** WARNING: Assignment of peak 400 not found in chemical shift list. *** WARNING: Assignment of peak 402 not found in chemical shift list. *** WARNING: Assignment of peak 404 not found in chemical shift list. *** WARNING: Assignment of peak 407 not found in chemical shift list. *** WARNING: Assignment of peak 439 not found in chemical shift list. *** WARNING: Assignment of peak 441 not found in chemical shift list. *** WARNING: Assignment of peak 452 not found in chemical shift list. *** WARNING: Assignment of peak 462 not found in chemical shift list. *** WARNING: Assignment of peak 463 not found in chemical shift list. *** WARNING: Assignment of peak 464 not found in chemical shift list. *** WARNING: Assignment of peak 465 not found in chemical shift list. *** WARNING: Assignment of peak 466 not found in chemical shift list. *** WARNING: Assignment of peak 470 not found in chemical shift list. *** WARNING: Assignment of peak 479 not found in chemical shift list. *** WARNING: Assignment of peak 480 not found in chemical shift list. *** WARNING: Assignment of peak 481 not found in chemical shift list. *** WARNING: Assignment of peak 482 not found in chemical shift list. *** WARNING: Assignment of peak 545 not found in chemical shift list. *** WARNING: Assignment of peak 546 not found in chemical shift list. *** WARNING: Assignment of peak 547 not found in chemical shift list. *** WARNING: Assignment of peak 548 not found in chemical shift list. *** WARNING: Assignment of peak 549 not found in chemical shift list. *** WARNING: Assignment of peak 550 not found in chemical shift list. *** WARNING: Assignment of peak 561 not found in chemical shift list. *** WARNING: Assignment of peak 562 not found in chemical shift list. *** WARNING: Assignment of peak 563 not found in chemical shift list. *** WARNING: Assignment of peak 609 not found in chemical shift list. *** WARNING: Assignment of peak 611 not found in chemical shift list. *** WARNING: Assignment of peak 613 not found in chemical shift list. *** WARNING: Assignment of peak 692 not found in chemical shift list. *** WARNING: Assignment of peak 694 not found in chemical shift list. *** WARNING: Assignment of peak 695 not found in chemical shift list. *** WARNING: Assignment of peak 696 not found in chemical shift list. *** WARNING: Assignment of peak 697 not found in chemical shift list. *** WARNING: Assignment of peak 698 not found in chemical shift list. *** WARNING: Assignment of peak 699 not found in chemical shift list. *** WARNING: Assignment of peak 992 not found in chemical shift list. *** WARNING: Assignment of peak 993 not found in chemical shift list. *** WARNING: Assignment of peak 994 not found in chemical shift list. *** WARNING: Assignment of peak 995 not found in chemical shift list. *** WARNING: Assignment of peak 1009 not found in chemical shift list. *** WARNING: Assignment of peak 1010 not found in chemical shift list. *** WARNING: Assignment of peak 1011 not found in chemical shift list. *** WARNING: Assignment of peak 1099 not found in chemical shift list. *** WARNING: Assignment of peak 1101 not found in chemical shift list. *** WARNING: Assignment of peak 1110 not found in chemical shift list. *** WARNING: Assignment of peak 1188 not found in chemical shift list. *** WARNING: Assignment of peak 1189 not found in chemical shift list. *** WARNING: Assignment of peak 1203 not found in chemical shift list. *** WARNING: Assignment of peak 1209 not found in chemical shift list. *** WARNING: Assignment of peak 1211 not found in chemical shift list. *** WARNING: Assignment of peak 1212 not found in chemical shift list. *** WARNING: Assignment of peak 1214 not found in chemical shift list. Peak list "n15no_candid.peaks" read, 1135 peaks, 628 assignments. - candid:loadlists: peaks set volume=abs(volume) Volume of 3273 peaks set. - candid:loadlists: peaks select none 0 of 3273 peaks, 0 of 3273 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 3273 peaks deleted. - candid:loadlists: peaks select "! *, *" 3273 of 3273 peaks, 3273 of 3273 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 : 1897 with diagonal assignment : 167 without assignment possibility : 687 with one assignment possibility : 42 with multiple assignment possibilities : 1001 with given assignment possibilities : 0 with unique volume contribution : 512 with multiple volume contributions : 531 eliminated by violation filter : 0 Peaks: selected : 1897 without assignment : 863 with assignment : 1034 with unique assignment : 601 with multiple assignment : 433 with reference assignment : 0 with identical reference assignment : 0 with compatible reference assignment : 0 with incompatible reference assignment : 0 with additional reference assignment : 0 with additional assignment : 1034 Atoms with eliminated volume contribution > 2.5: HA ASN 15 4.3 HA GLU- 18 3.3 HE3 LYS+ 20 2.7 QD2 LEU 23 4.0 HG2 LYS+ 32 2.9 QB ALA 33 3.1 QG2 THR 39 2.9 HA LYS+ 44 4.9 HA ILE 48 2.9 HB3 LYS+ 55 2.8 HD3 LYS+ 55 3.3 HA1 GLY 58 5.6 HB VAL 62 3.0 HB3 LYS+ 63 2.6 HN LYS+ 66 3.0 QD1 ILE 68 3.6 HB3 SER 69 2.9 QB ALA 70 2.8 HA VAL 73 6.3 HB VAL 73 4.4 HG LEU 74 7.7 QD1 LEU 74 4.0 HG3 ARG+ 84 4.4 HB VAL 87 3.0 QG2 VAL 94 3.0 HB3 MET 97 3.0 HG3 MET 97 5.9 QD1 ILE 100 6.0 QG2 ILE 101 6.1 QD1 ILE 101 4.0 HB2 PRO 104 2.9 QG2 THR 106 3.0 HG3 LYS+ 108 6.6 Peaks: selected : 241 with diagonal assignment : 14 without assignment possibility : 149 with one assignment possibility : 10 with multiple assignment possibilities : 68 with given assignment possibilities : 0 with unique volume contribution : 46 with multiple volume contributions : 32 eliminated by violation filter : 0 Peaks: selected : 241 without assignment : 157 with assignment : 84 with unique assignment : 55 with multiple assignment : 29 with reference assignment : 27 with identical reference assignment : 26 with compatible reference assignment : 1 with incompatible reference assignment : 0 with additional reference assignment : 0 with additional assignment : 57 Atoms with eliminated volume contribution > 2.5: Peaks: selected : 1135 with diagonal assignment : 107 without assignment possibility : 297 with one assignment possibility : 34 with multiple assignment possibilities : 697 with given assignment possibilities : 0 with unique volume contribution : 458 with multiple volume contributions : 273 eliminated by violation filter : 0 Peaks: selected : 1135 without assignment : 363 with assignment : 772 with unique assignment : 539 with multiple assignment : 233 with reference assignment : 610 with identical reference assignment : 429 with compatible reference assignment : 143 with incompatible reference assignment : 32 with additional reference assignment : 6 with additional assignment : 168 Atoms with eliminated volume contribution > 2.5: HN ALA 11 2.9 HN HIS+ 14 3.0 HA ASN 15 7.2 HB ILE 48 2.6 HA1 GLY 58 3.0 HN SER 77 2.9 HN THR 96 4.0 HN VAL 99 3.9 - candid: peaks select " ** list=1" 1897 of 3273 peaks, 2561 of 4287 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 1.18E+08 set for 1794 atoms. - candid: peaks select " ** list=2" 241 of 3273 peaks, 284 of 4287 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 2.59E+07 set for 1794 atoms. - candid: peaks select " ** list=3" 1135 of 3273 peaks, 1442 of 4287 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 6.11E+07 set for 1794 atoms. - candid: peaks unassign ** Assignment of 4287 peaks deleted. - candid: peaks select ** 3273 of 3273 peaks, 3273 of 3273 assignments selected. - candid: peaks select " ** list=1" 1897 of 3273 peaks, 2429 of 4078 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 2.81E+07 set for 1794 atoms. - candid: peaks calibrate " ** list=1" 756 upper limits added, 2/103 at lower/upper bound, average 4.64 A. - candid: write upl c13no_unfold2-cycle5.upl Distance constraint file "c13no_unfold2-cycle5.upl" written, 756 upper limits, 1242 assignments. - candid: caltab Distance constraints: -2.99 A: 5 0.7% 3.00-3.99 A: 128 16.9% 4.00-4.99 A: 377 49.9% 5.00-5.99 A: 246 32.5% 6.00- A: 0 0.0% All: 756 100.0% - candid: peaks select " ** list=2" 241 of 3273 peaks, 275 of 4078 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 2.11E+07 set for 1794 atoms. - candid: peaks calibrate " ** list=2" 65 upper limits added, 0/5 at lower/upper bound, average 4.74 A. - candid: write upl c13no_ar-cycle5.upl Distance constraint file "c13no_ar-cycle5.upl" written, 65 upper limits, 98 assignments. - candid: caltab Distance constraints: -2.99 A: 0 0.0% 3.00-3.99 A: 6 9.2% 4.00-4.99 A: 36 55.4% 5.00-5.99 A: 23 35.4% 6.00- A: 0 0.0% All: 65 100.0% - candid: peaks select " ** list=3" 1135 of 3273 peaks, 1374 of 4078 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 2.63E+07 set for 1794 atoms. - candid: peaks calibrate " ** list=3" 603 upper limits added, 0/63 at lower/upper bound, average 4.71 A. - candid: write upl n15no_candid-cycle5.upl Distance constraint file "n15no_candid-cycle5.upl" written, 603 upper limits, 831 assignments. - candid: caltab Distance constraints: -2.99 A: 3 0.5% 3.00-3.99 A: 55 9.1% 4.00-4.99 A: 356 59.0% 5.00-5.99 A: 189 31.3% 6.00- A: 0 0.0% All: 603 100.0% - candid: distance delete 831 distance constraints deleted. - candid: read upl c13no_unfold2-cycle5.upl append Distance constraint file "c13no_unfold2-cycle5.upl" read, 756 upper limits, 1242 assignments. - candid: read upl c13no_ar-cycle5.upl append Distance constraint file "c13no_ar-cycle5.upl" read, 65 upper limits, 98 assignments. - candid: distance unique 62 duplicate distance constraints deleted. - candid: read upl n15no_candid-cycle5.upl append Distance constraint file "n15no_candid-cycle5.upl" read, 603 upper limits, 831 assignments. - candid: distance unique 147 duplicate distance constraints deleted. - candid: distance multiple 463 distance constraints deleted. - candid: write upl cycle5.upl Distance constraint file "cycle5.upl" written, 752 upper limits, 1268 assignments. - candid: caltab Distance constraints: -2.99 A: 4 0.5% 3.00-3.99 A: 80 10.6% 4.00-4.99 A: 385 51.2% 5.00-5.99 A: 283 37.6% 6.00- A: 0 0.0% All: 752 100.0% - 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, 99 residues. - CANDID:ANNEAL: read upl cycle5.upl Distance constraint file "cycle5.upl" read, 752 upper limits, 1268 assignments. - CANDID:ANNEAL: read aco at3g01050.aco Angle constraint file "at3g01050.aco" read, 112 constraints for 112 angles. - CANDID:ANNEAL: calc_all structures=n steps=10000 100 structures selected. 100 random structures created (seed 5671). Structure annealed in 38 s, f = 95.9539. Structure annealed in 37 s, f = 107.890. Structure annealed in 37 s, f = 79.6730. Structure annealed in 38 s, f = 62.9076. Structure annealed in 37 s, f = 63.2739. Structure annealed in 38 s, f = 94.4492. Structure annealed in 37 s, f = 109.724. Structure annealed in 37 s, f = 97.5979. Structure annealed in 38 s, f = 102.362. Structure annealed in 37 s, f = 104.714. Structure annealed in 37 s, f = 73.3123. Structure annealed in 37 s, f = 92.2652. Structure annealed in 37 s, f = 88.9865. Structure annealed in 37 s, f = 82.8716. Structure annealed in 37 s, f = 83.0745. Structure annealed in 37 s, f = 76.0580. Structure annealed in 37 s, f = 90.0987. Structure annealed in 37 s, f = 73.7186. Structure annealed in 38 s, f = 133.498. Structure annealed in 37 s, f = 95.3756. Structure annealed in 37 s, f = 52.8326. Structure annealed in 37 s, f = 83.7957. Structure annealed in 37 s, f = 73.7961. Structure annealed in 37 s, f = 110.115. Structure annealed in 37 s, f = 82.6776. Structure annealed in 37 s, f = 84.5885. Structure annealed in 37 s, f = 70.4322. Structure annealed in 37 s, f = 82.9253. Structure annealed in 37 s, f = 66.0957. Structure annealed in 37 s, f = 62.2563. Structure annealed in 37 s, f = 127.575. Structure annealed in 37 s, f = 60.1379. Structure annealed in 38 s, f = 100.022. Structure annealed in 37 s, f = 90.1271. Structure annealed in 37 s, f = 148.500. Structure annealed in 37 s, f = 51.8048. Structure annealed in 37 s, f = 101.850. Structure annealed in 37 s, f = 104.991. Structure annealed in 37 s, f = 68.4674. Structure annealed in 37 s, f = 99.4644. Structure annealed in 37 s, f = 113.013. Structure annealed in 37 s, f = 108.472. Structure annealed in 37 s, f = 81.2673. Structure annealed in 38 s, f = 136.676. Structure annealed in 39 s, f = 116.616. Structure annealed in 37 s, f = 77.2271. Structure annealed in 37 s, f = 95.8052. Structure annealed in 37 s, f = 68.9463. Structure annealed in 37 s, f = 113.419. Structure annealed in 37 s, f = 80.5461. Structure annealed in 37 s, f = 111.416. Structure annealed in 37 s, f = 67.3858. Structure annealed in 37 s, f = 55.9650. Structure annealed in 37 s, f = 115.295. Structure annealed in 37 s, f = 83.9748. Structure annealed in 37 s, f = 78.8446. Structure annealed in 37 s, f = 100.043. Structure annealed in 37 s, f = 81.1925. Structure annealed in 37 s, f = 72.8764. Structure annealed in 38 s, f = 63.5454. Structure annealed in 38 s, f = 101.530. Structure annealed in 37 s, f = 58.8589. Structure annealed in 37 s, f = 85.0924. Structure annealed in 37 s, f = 71.1278. Structure annealed in 38 s, f = 74.9940. Structure annealed in 38 s, f = 103.704. Structure annealed in 37 s, f = 63.1632. Structure annealed in 38 s, f = 78.3468. Structure annealed in 37 s, f = 94.6325. Structure annealed in 37 s, f = 52.6826. Structure annealed in 37 s, f = 70.5985. Structure annealed in 37 s, f = 136.843. Structure annealed in 38 s, f = 86.7354. Structure annealed in 37 s, f = 73.9795. Structure annealed in 37 s, f = 114.546. Structure annealed in 37 s, f = 76.3155. Structure annealed in 38 s, f = 56.2808. Structure annealed in 37 s, f = 68.6250. Structure annealed in 37 s, f = 80.3481. Structure annealed in 37 s, f = 75.3278. Structure annealed in 37 s, f = 102.832. Structure annealed in 37 s, f = 75.3394. Structure annealed in 38 s, f = 94.8773. Structure annealed in 38 s, f = 74.5870. Structure annealed in 37 s, f = 73.1752. Structure annealed in 37 s, f = 157.592. Structure annealed in 37 s, f = 79.8770. Structure annealed in 37 s, f = 64.8751. Structure annealed in 37 s, f = 90.4021. Structure annealed in 38 s, f = 70.2687. Structure annealed in 38 s, f = 88.4214. Structure annealed in 37 s, f = 84.4339. Structure annealed in 37 s, f = 52.5163. Structure annealed in 37 s, f = 128.914. Structure annealed in 38 s, f = 116.875. Structure annealed in 37 s, f = 118.141. Structure annealed in 37 s, f = 87.0732. Structure annealed in 38 s, f = 91.8484. Structure annealed in 37 s, f = 64.2042. Structure annealed in 37 s, f = 102.039. 100 structures finished in 934 s (9 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 51.80 122 50.9 1.16 45 38.7 0.56 34 489.9 42.05 2 52.52 124 50.6 1.37 47 39.2 0.62 44 559.6 39.97 3 52.68 129 52.7 1.41 41 37.6 0.55 36 528.7 27.97 4 52.83 125 51.7 1.21 41 36.1 0.62 49 656.3 26.40 5 55.97 109 49.3 1.28 42 35.5 0.55 39 624.9 37.41 6 56.28 121 52.9 1.16 41 38.1 0.50 45 622.7 29.96 7 58.86 110 49.5 1.50 48 41.5 0.69 40 613.4 26.15 8 60.14 118 54.6 1.32 37 37.3 0.60 38 602.3 34.84 9 62.26 125 58.2 1.66 62 50.8 0.57 34 464.8 22.64 10 62.91 122 53.5 1.67 46 37.7 0.73 40 665.4 38.41 11 63.16 109 52.3 1.69 56 41.1 0.50 43 632.1 42.06 12 63.27 125 54.3 1.66 62 48.1 0.50 40 592.6 31.07 13 63.55 120 55.5 1.53 50 40.7 0.56 39 636.8 28.82 14 64.20 115 53.3 2.21 43 34.4 0.55 48 708.5 44.57 15 64.88 129 58.2 1.28 65 46.9 0.61 52 657.3 27.69 16 66.10 139 60.4 1.65 65 47.7 0.67 39 559.7 35.37 17 67.39 111 47.4 1.74 49 45.1 0.60 45 788.6 43.47 18 68.47 127 59.0 1.39 57 46.4 0.83 48 678.2 30.64 19 68.62 133 62.7 1.78 50 43.4 0.53 37 575.5 44.18 20 68.95 125 54.0 1.74 70 49.4 0.55 46 668.2 40.51 Ave 61.24 122 54.0 1.52 51 41.8 0.59 42 616.3 34.71 +/- 5.63 8 3.9 0.26 9 4.9 0.08 5 73.0 6.80 Min 51.80 109 47.4 1.16 37 34.4 0.50 34 464.8 22.64 Max 68.95 139 62.7 2.21 70 50.8 0.83 52 788.6 44.57 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, 99 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, 752 upper limits, 1268 assignments. - candid:loadlists: read prot at3g01050.prot unknown=warn *** WARNING: Illegal residue number 2. *** WARNING: Illegal residue number 3. *** WARNING: Illegal residue number 4. *** WARNING: Illegal residue number 5. *** WARNING: Illegal residue number 6. *** WARNING: Illegal residue number 7. *** WARNING: Illegal residue number 8. *** WARNING: Illegal residue number 9. *** WARNING: Illegal residue number 109. *** WARNING: Illegal residue number 110. *** WARNING: Illegal residue number 111. *** WARNING: Illegal residue number 113. *** WARNING: Illegal residue number 114. *** WARNING: Illegal residue number 115. *** WARNING: Illegal residue number 117. *** WARNING: Illegal residue number 118. *** WARNING: Illegal residue number 119. *** WARNING: Illegal residue number 121. *** WARNING: Illegal residue number 122. *** WARNING: Illegal residue number 123. *** WARNING: Illegal residue number 124. *** WARNING: Illegal residue number 125. *** WARNING: Illegal residue number 126. Chemical shift list "at3g01050.prot" read, 989 chemical shifts. - candid:loadlists: read peaks c13no_unfold2.peaks Peak list "c13no_unfold2.peaks" read, 1897 peaks, 0 assignments. - candid:loadlists: read prot at3g01050.prot unknown=warn append *** WARNING: Illegal residue number 2. *** WARNING: Illegal residue number 3. *** WARNING: Illegal residue number 4. *** WARNING: Illegal residue number 5. *** WARNING: Illegal residue number 6. *** WARNING: Illegal residue number 7. *** WARNING: Illegal residue number 8. *** WARNING: Illegal residue number 9. *** WARNING: Illegal residue number 109. *** WARNING: Illegal residue number 110. *** WARNING: Illegal residue number 111. *** WARNING: Illegal residue number 113. *** WARNING: Illegal residue number 114. *** WARNING: Illegal residue number 115. *** WARNING: Illegal residue number 117. *** WARNING: Illegal residue number 118. *** WARNING: Illegal residue number 119. *** WARNING: Illegal residue number 121. *** WARNING: Illegal residue number 122. *** WARNING: Illegal residue number 123. *** WARNING: Illegal residue number 124. *** WARNING: Illegal residue number 125. *** WARNING: Illegal residue number 126. Chemical shift list "at3g01050.prot" read, 989 chemical shifts. - candid:loadlists: read peaks c13no_ar.peaks append Peak list "c13no_ar.peaks" read, 241 peaks, 27 assignments. - candid:loadlists: read prot at3g01050.prot unknown=warn append *** WARNING: Illegal residue number 2. *** WARNING: Illegal residue number 3. *** WARNING: Illegal residue number 4. *** WARNING: Illegal residue number 5. *** WARNING: Illegal residue number 6. *** WARNING: Illegal residue number 7. *** WARNING: Illegal residue number 8. *** WARNING: Illegal residue number 9. *** WARNING: Illegal residue number 109. *** WARNING: Illegal residue number 110. *** WARNING: Illegal residue number 111. *** WARNING: Illegal residue number 113. *** WARNING: Illegal residue number 114. *** WARNING: Illegal residue number 115. *** WARNING: Illegal residue number 117. *** WARNING: Illegal residue number 118. *** WARNING: Illegal residue number 119. *** WARNING: Illegal residue number 121. *** WARNING: Illegal residue number 122. *** WARNING: Illegal residue number 123. *** WARNING: Illegal residue number 124. *** WARNING: Illegal residue number 125. *** WARNING: Illegal residue number 126. Chemical shift list "at3g01050.prot" read, 989 chemical shifts. - candid:loadlists: read peaks n15no_candid.peaks append *** WARNING: Assignment of peak 78 not found in chemical shift list. *** WARNING: Assignment of peak 79 not found in chemical shift list. *** WARNING: Assignment of peak 112 not found in chemical shift list. *** WARNING: Assignment of peak 113 not found in chemical shift list. *** WARNING: Assignment of peak 116 not found in chemical shift list. *** WARNING: Assignment of peak 117 not found in chemical shift list. *** WARNING: Assignment of peak 129 not found in chemical shift list. *** WARNING: Assignment of peak 161 not found in chemical shift list. *** WARNING: Assignment of peak 162 not found in chemical shift list. *** WARNING: Assignment of peak 164 not found in chemical shift list. *** WARNING: Assignment of peak 168 not found in chemical shift list. *** WARNING: Assignment of peak 192 not found in chemical shift list. *** WARNING: Assignment of peak 207 not found in chemical shift list. *** WARNING: Assignment of peak 209 not found in chemical shift list. *** WARNING: Assignment of peak 210 not found in chemical shift list. *** WARNING: Assignment of peak 211 not found in chemical shift list. *** WARNING: Assignment of peak 212 not found in chemical shift list. *** WARNING: Assignment of peak 214 not found in chemical shift list. *** WARNING: Assignment of peak 269 not found in chemical shift list. *** WARNING: Assignment of peak 317 not found in chemical shift list. *** WARNING: Assignment of peak 319 not found in chemical shift list. *** WARNING: Assignment of peak 320 not found in chemical shift list. *** WARNING: Assignment of peak 321 not found in chemical shift list. *** WARNING: Assignment of peak 332 not found in chemical shift list. *** WARNING: Assignment of peak 333 not found in chemical shift list. *** WARNING: Assignment of peak 334 not found in chemical shift list. *** WARNING: Assignment of peak 335 not found in chemical shift list. *** WARNING: Assignment of peak 336 not found in chemical shift list. *** WARNING: Assignment of peak 338 not found in chemical shift list. *** WARNING: Assignment of peak 340 not found in chemical shift list. *** WARNING: Assignment of peak 341 not found in chemical shift list. *** WARNING: Assignment of peak 343 not found in chemical shift list. *** WARNING: Assignment of peak 344 not found in chemical shift list. *** WARNING: Assignment of peak 345 not found in chemical shift list. *** WARNING: Assignment of peak 346 not found in chemical shift list. *** WARNING: Assignment of peak 349 not found in chemical shift list. *** WARNING: Assignment of peak 350 not found in chemical shift list. *** WARNING: Assignment of peak 351 not found in chemical shift list. *** WARNING: Assignment of peak 352 not found in chemical shift list. *** WARNING: Assignment of peak 354 not found in chemical shift list. *** WARNING: Assignment of peak 355 not found in chemical shift list. *** WARNING: Assignment of peak 356 not found in chemical shift list. *** WARNING: Assignment of peak 358 not found in chemical shift list. *** WARNING: Assignment of peak 359 not found in chemical shift list. *** WARNING: Assignment of peak 360 not found in chemical shift list. *** WARNING: Assignment of peak 361 not found in chemical shift list. *** WARNING: Assignment of peak 362 not found in chemical shift list. *** WARNING: Assignment of peak 364 not found in chemical shift list. *** WARNING: Assignment of peak 365 not found in chemical shift list. *** WARNING: Assignment of peak 367 not found in chemical shift list. *** WARNING: Assignment of peak 368 not found in chemical shift list. *** WARNING: Assignment of peak 369 not found in chemical shift list. *** WARNING: Assignment of peak 370 not found in chemical shift list. *** WARNING: Assignment of peak 371 not found in chemical shift list. *** WARNING: Assignment of peak 372 not found in chemical shift list. *** WARNING: Assignment of peak 373 not found in chemical shift list. *** WARNING: Assignment of peak 374 not found in chemical shift list. *** WARNING: Assignment of peak 375 not found in chemical shift list. *** WARNING: Assignment of peak 377 not found in chemical shift list. *** WARNING: Assignment of peak 378 not found in chemical shift list. *** WARNING: Assignment of peak 397 not found in chemical shift list. *** WARNING: Assignment of peak 399 not found in chemical shift list. *** WARNING: Assignment of peak 400 not found in chemical shift list. *** WARNING: Assignment of peak 402 not found in chemical shift list. *** WARNING: Assignment of peak 404 not found in chemical shift list. *** WARNING: Assignment of peak 407 not found in chemical shift list. *** WARNING: Assignment of peak 439 not found in chemical shift list. *** WARNING: Assignment of peak 441 not found in chemical shift list. *** WARNING: Assignment of peak 452 not found in chemical shift list. *** WARNING: Assignment of peak 462 not found in chemical shift list. *** WARNING: Assignment of peak 463 not found in chemical shift list. *** WARNING: Assignment of peak 464 not found in chemical shift list. *** WARNING: Assignment of peak 465 not found in chemical shift list. *** WARNING: Assignment of peak 466 not found in chemical shift list. *** WARNING: Assignment of peak 470 not found in chemical shift list. *** WARNING: Assignment of peak 479 not found in chemical shift list. *** WARNING: Assignment of peak 480 not found in chemical shift list. *** WARNING: Assignment of peak 481 not found in chemical shift list. *** WARNING: Assignment of peak 482 not found in chemical shift list. *** WARNING: Assignment of peak 545 not found in chemical shift list. *** WARNING: Assignment of peak 546 not found in chemical shift list. *** WARNING: Assignment of peak 547 not found in chemical shift list. *** WARNING: Assignment of peak 548 not found in chemical shift list. *** WARNING: Assignment of peak 549 not found in chemical shift list. *** WARNING: Assignment of peak 550 not found in chemical shift list. *** WARNING: Assignment of peak 561 not found in chemical shift list. *** WARNING: Assignment of peak 562 not found in chemical shift list. *** WARNING: Assignment of peak 563 not found in chemical shift list. *** WARNING: Assignment of peak 609 not found in chemical shift list. *** WARNING: Assignment of peak 611 not found in chemical shift list. *** WARNING: Assignment of peak 613 not found in chemical shift list. *** WARNING: Assignment of peak 692 not found in chemical shift list. *** WARNING: Assignment of peak 694 not found in chemical shift list. *** WARNING: Assignment of peak 695 not found in chemical shift list. *** WARNING: Assignment of peak 696 not found in chemical shift list. *** WARNING: Assignment of peak 697 not found in chemical shift list. *** WARNING: Assignment of peak 698 not found in chemical shift list. *** WARNING: Assignment of peak 699 not found in chemical shift list. *** WARNING: Assignment of peak 992 not found in chemical shift list. *** WARNING: Assignment of peak 993 not found in chemical shift list. *** WARNING: Assignment of peak 994 not found in chemical shift list. *** WARNING: Assignment of peak 995 not found in chemical shift list. *** WARNING: Assignment of peak 1009 not found in chemical shift list. *** WARNING: Assignment of peak 1010 not found in chemical shift list. *** WARNING: Assignment of peak 1011 not found in chemical shift list. *** WARNING: Assignment of peak 1099 not found in chemical shift list. *** WARNING: Assignment of peak 1101 not found in chemical shift list. *** WARNING: Assignment of peak 1110 not found in chemical shift list. *** WARNING: Assignment of peak 1188 not found in chemical shift list. *** WARNING: Assignment of peak 1189 not found in chemical shift list. *** WARNING: Assignment of peak 1203 not found in chemical shift list. *** WARNING: Assignment of peak 1209 not found in chemical shift list. *** WARNING: Assignment of peak 1211 not found in chemical shift list. *** WARNING: Assignment of peak 1212 not found in chemical shift list. *** WARNING: Assignment of peak 1214 not found in chemical shift list. Peak list "n15no_candid.peaks" read, 1135 peaks, 628 assignments. - candid:loadlists: peaks set volume=abs(volume) Volume of 3273 peaks set. - candid:loadlists: peaks select none 0 of 3273 peaks, 0 of 3273 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 3273 peaks deleted. - candid:loadlists: peaks select "! *, *" 3273 of 3273 peaks, 3273 of 3273 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 : 1897 with diagonal assignment : 167 without assignment possibility : 687 with one assignment possibility : 42 with multiple assignment possibilities : 1001 with given assignment possibilities : 0 with unique volume contribution : 587 with multiple volume contributions : 456 eliminated by violation filter : 0 Peaks: selected : 1897 without assignment : 873 with assignment : 1024 with unique assignment : 660 with multiple assignment : 364 with reference assignment : 0 with identical reference assignment : 0 with compatible reference assignment : 0 with incompatible reference assignment : 0 with additional reference assignment : 0 with additional assignment : 1024 Atoms with eliminated volume contribution > 2.5: HA ASN 15 4.2 HA GLU- 18 3.0 HG2 GLU- 18 2.7 QD2 LEU 23 3.9 QB ALA 33 5.4 QG2 THR 39 3.1 HA LYS+ 44 5.6 HA ILE 48 3.3 HB3 LYS+ 55 3.8 HD3 LYS+ 55 3.1 HA1 GLY 58 6.0 HN LYS+ 66 3.0 QD1 ILE 68 3.5 HB3 SER 69 2.9 HA VAL 73 5.8 HB VAL 73 4.8 HG LEU 74 7.2 QD1 LEU 74 4.0 QD2 LEU 74 3.0 HG3 ARG+ 84 4.8 HB VAL 87 3.0 HG LEU 90 2.8 QG2 VAL 94 4.0 HA THR 96 2.7 HB3 MET 97 2.7 HG3 MET 97 5.3 QD1 ILE 100 6.0 QG2 ILE 101 5.9 QD1 ILE 101 4.0 HB3 GLN 102 2.6 HB2 PRO 104 2.9 QG2 THR 106 3.0 HG3 LYS+ 108 7.0 Peaks: selected : 241 with diagonal assignment : 14 without assignment possibility : 149 with one assignment possibility : 10 with multiple assignment possibilities : 68 with given assignment possibilities : 0 with unique volume contribution : 55 with multiple volume contributions : 23 eliminated by violation filter : 0 Peaks: selected : 241 without assignment : 157 with assignment : 84 with unique assignment : 64 with multiple assignment : 20 with reference assignment : 27 with identical reference assignment : 26 with compatible reference assignment : 1 with incompatible reference assignment : 0 with additional reference assignment : 0 with additional assignment : 57 Atoms with eliminated volume contribution > 2.5: Peaks: selected : 1135 with diagonal assignment : 107 without assignment possibility : 297 with one assignment possibility : 34 with multiple assignment possibilities : 697 with given assignment possibilities : 0 with unique volume contribution : 512 with multiple volume contributions : 219 eliminated by violation filter : 0 Peaks: selected : 1135 without assignment : 360 with assignment : 775 with unique assignment : 585 with multiple assignment : 190 with reference assignment : 610 with identical reference assignment : 453 with compatible reference assignment : 119 with incompatible reference assignment : 32 with additional reference assignment : 6 with additional assignment : 171 Atoms with eliminated volume contribution > 2.5: HN ALA 11 2.9 HN HIS+ 14 3.0 HA ASN 15 6.9 HB ILE 48 2.5 HA1 GLY 58 2.9 HN SER 69 2.9 HN SER 77 2.8 HN SER 88 2.6 HN THR 96 4.0 HN VAL 99 2.9 - candid: peaks select " ** list=1" 1897 of 3273 peaks, 2387 of 4026 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 9.22E+08 set for 1794 atoms. - candid: peaks select " ** list=2" 241 of 3273 peaks, 268 of 4026 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 5.36E+07 set for 1794 atoms. - candid: peaks select " ** list=3" 1135 of 3273 peaks, 1371 of 4026 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 3.30E+08 set for 1794 atoms. - candid: peaks unassign ** Assignment of 4026 peaks deleted. - candid: peaks select ** 3273 of 3273 peaks, 3273 of 3273 assignments selected. - candid: peaks select " ** list=1" 1897 of 3273 peaks, 2299 of 3878 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 5.29E+07 set for 1794 atoms. - candid: peaks calibrate " ** list=1" 747 upper limits added, 1/264 at lower/upper bound, average 5.01 A. - candid: write upl c13no_unfold2-cycle6.upl Distance constraint file "c13no_unfold2-cycle6.upl" written, 747 upper limits, 1103 assignments. - candid: caltab Distance constraints: -2.99 A: 3 0.4% 3.00-3.99 A: 43 5.8% 4.00-4.99 A: 269 36.0% 5.00-5.99 A: 432 57.8% 6.00- A: 0 0.0% All: 747 100.0% - candid: peaks select " ** list=2" 241 of 3273 peaks, 261 of 3878 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 2.23E+07 set for 1794 atoms. - candid: peaks calibrate " ** list=2" 61 upper limits added, 0/5 at lower/upper bound, average 4.75 A. - candid: write upl c13no_ar-cycle6.upl Distance constraint file "c13no_ar-cycle6.upl" written, 61 upper limits, 80 assignments. - candid: caltab Distance constraints: -2.99 A: 0 0.0% 3.00-3.99 A: 6 9.8% 4.00-4.99 A: 34 55.7% 5.00-5.99 A: 21 34.4% 6.00- A: 0 0.0% All: 61 100.0% - candid: peaks select " ** list=3" 1135 of 3273 peaks, 1318 of 3878 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 5.04E+07 set for 1794 atoms. - candid: peaks calibrate " ** list=3" 596 upper limits added, 0/202 at lower/upper bound, average 5.11 A. - candid: write upl n15no_candid-cycle6.upl Distance constraint file "n15no_candid-cycle6.upl" written, 596 upper limits, 768 assignments. - candid: caltab Distance constraints: -2.99 A: 0 0.0% 3.00-3.99 A: 13 2.2% 4.00-4.99 A: 193 32.4% 5.00-5.99 A: 390 65.4% 6.00- A: 0 0.0% All: 596 100.0% - candid: distance delete 768 distance constraints deleted. - candid: read upl c13no_unfold2-cycle6.upl append Distance constraint file "c13no_unfold2-cycle6.upl" read, 747 upper limits, 1103 assignments. - candid: read upl c13no_ar-cycle6.upl append Distance constraint file "c13no_ar-cycle6.upl" read, 61 upper limits, 80 assignments. - candid: distance unique 75 duplicate distance constraints deleted. - candid: read upl n15no_candid-cycle6.upl append Distance constraint file "n15no_candid-cycle6.upl" read, 596 upper limits, 768 assignments. - candid: distance unique 160 duplicate distance constraints deleted. - candid: distance multiple 489 distance constraints deleted. - candid: write upl cycle6.upl Distance constraint file "cycle6.upl" written, 680 upper limits, 1034 assignments. - candid: caltab Distance constraints: -2.99 A: 2 0.3% 3.00-3.99 A: 16 2.4% 4.00-4.99 A: 217 31.9% 5.00-5.99 A: 445 65.4% 6.00- A: 0 0.0% All: 680 100.0% - 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, 99 residues. - CANDID:ANNEAL: read upl cycle6.upl Distance constraint file "cycle6.upl" read, 680 upper limits, 1034 assignments. - CANDID:ANNEAL: read aco at3g01050.aco Angle constraint file "at3g01050.aco" read, 112 constraints for 112 angles. - CANDID:ANNEAL: calc_all structures=n steps=10000 100 structures selected. 100 random structures created (seed 5671). Structure annealed in 35 s, f = 70.0358. Structure annealed in 34 s, f = 33.6758. Structure annealed in 35 s, f = 37.7966. Structure annealed in 35 s, f = 66.7704. Structure annealed in 35 s, f = 91.7465. Structure annealed in 35 s, f = 34.5759. Structure annealed in 34 s, f = 44.6289. Structure annealed in 34 s, f = 25.6531. Structure annealed in 34 s, f = 29.6211. Structure annealed in 35 s, f = 24.3160. Structure annealed in 34 s, f = 34.6561. Structure annealed in 34 s, f = 76.2506. Structure annealed in 35 s, f = 77.8964. Structure annealed in 34 s, f = 47.8439. Structure annealed in 35 s, f = 24.5108. Structure annealed in 35 s, f = 49.6817. Structure annealed in 34 s, f = 42.4984. Structure annealed in 35 s, f = 95.5202. Structure annealed in 35 s, f = 33.7460. Structure annealed in 35 s, f = 59.6345. Structure annealed in 34 s, f = 65.0602. Structure annealed in 34 s, f = 31.5344. Structure annealed in 34 s, f = 47.3309. Structure annealed in 35 s, f = 53.9022. Structure annealed in 34 s, f = 36.5655. Structure annealed in 35 s, f = 26.3816. Structure annealed in 34 s, f = 47.3639. Structure annealed in 34 s, f = 39.3272. Structure annealed in 34 s, f = 22.2802. Structure annealed in 34 s, f = 65.1626. Structure annealed in 34 s, f = 36.1275. Structure annealed in 34 s, f = 34.9764. Structure annealed in 34 s, f = 54.9051. Structure annealed in 34 s, f = 59.2698. Structure annealed in 35 s, f = 40.4808. Structure annealed in 34 s, f = 45.8575. Structure annealed in 34 s, f = 71.3986. Structure annealed in 34 s, f = 39.9429. Structure annealed in 36 s, f = 49.6510. Structure annealed in 34 s, f = 61.8477. Structure annealed in 35 s, f = 86.2002. Structure annealed in 35 s, f = 50.1363. Structure annealed in 34 s, f = 31.6725. Structure annealed in 34 s, f = 22.6690. Structure annealed in 34 s, f = 58.0632. Structure annealed in 34 s, f = 53.2227. Structure annealed in 34 s, f = 29.9731. Structure annealed in 34 s, f = 25.2449. Structure annealed in 34 s, f = 33.9373. Structure annealed in 34 s, f = 29.2810. Structure annealed in 34 s, f = 30.3474. Structure annealed in 34 s, f = 45.1000. Structure annealed in 34 s, f = 74.6750. Structure annealed in 34 s, f = 70.7200. Structure annealed in 34 s, f = 53.0443. Structure annealed in 35 s, f = 60.2918. Structure annealed in 34 s, f = 53.3135. Structure annealed in 35 s, f = 67.0612. Structure annealed in 34 s, f = 42.6008. Structure annealed in 35 s, f = 35.7834. Structure annealed in 35 s, f = 48.9149. Structure annealed in 34 s, f = 49.6058. Structure annealed in 34 s, f = 43.3127. Structure annealed in 35 s, f = 41.7030. Structure annealed in 34 s, f = 58.9322. Structure annealed in 34 s, f = 44.0458. Structure annealed in 34 s, f = 32.0614. Structure annealed in 35 s, f = 55.7605. Structure annealed in 34 s, f = 51.2594. Structure annealed in 34 s, f = 53.4563. Structure annealed in 35 s, f = 44.9161. Structure annealed in 34 s, f = 50.6631. Structure annealed in 35 s, f = 68.8502. Structure annealed in 35 s, f = 24.1267. Structure annealed in 34 s, f = 36.4526. Structure annealed in 34 s, f = 50.7770. Structure annealed in 34 s, f = 46.6297. Structure annealed in 34 s, f = 69.8866. Structure annealed in 35 s, f = 53.1359. Structure annealed in 34 s, f = 64.8242. Structure annealed in 35 s, f = 35.0603. Structure annealed in 34 s, f = 17.9889. Structure annealed in 34 s, f = 33.8247. Structure annealed in 34 s, f = 25.2565. Structure annealed in 34 s, f = 57.3169. Structure annealed in 34 s, f = 41.2597. Structure annealed in 35 s, f = 97.3609. Structure annealed in 35 s, f = 40.5269. Structure annealed in 34 s, f = 25.8286. Structure annealed in 34 s, f = 56.0771. Structure annealed in 34 s, f = 51.0557. Structure annealed in 34 s, f = 33.8476. Structure annealed in 34 s, f = 25.9162. Structure annealed in 34 s, f = 22.5274. Structure annealed in 34 s, f = 27.6202. Structure annealed in 34 s, f = 44.7404. Structure annealed in 35 s, f = 70.9137. Structure annealed in 35 s, f = 46.7646. Structure annealed in 34 s, f = 50.2861. Structure annealed in 34 s, f = 48.7593. 100 structures finished in 865 s (8 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 17.99 67 22.1 1.14 17 20.8 0.34 23 299.9 18.05 2 22.28 80 24.7 1.16 19 22.1 0.37 28 403.1 27.84 3 22.53 80 24.5 0.98 20 23.2 0.45 28 386.9 21.47 4 22.67 72 24.7 1.10 17 21.1 0.39 28 401.4 21.06 5 24.13 79 26.1 1.03 15 24.9 0.35 29 401.5 23.65 6 24.32 64 26.0 1.02 10 21.3 0.45 27 380.3 26.02 7 24.51 81 26.7 0.94 15 23.5 0.32 33 454.8 33.27 8 25.24 66 23.5 1.30 9 18.0 0.48 28 433.3 31.12 9 25.26 78 27.0 1.29 20 26.3 0.41 35 399.2 19.43 10 25.65 78 26.0 0.99 14 23.6 0.39 28 402.3 30.02 11 25.83 69 26.3 1.49 20 22.0 0.46 27 391.7 20.74 12 25.92 80 28.4 1.01 19 25.3 0.38 29 405.8 25.30 13 26.38 78 29.3 1.13 23 23.9 0.50 29 360.7 22.19 14 27.62 83 28.1 1.35 21 22.3 0.39 36 463.3 23.87 15 29.28 83 30.6 0.97 21 24.6 0.45 37 480.1 24.32 16 29.62 75 26.9 1.01 26 25.7 0.39 33 479.5 37.82 17 29.97 78 27.5 1.04 31 27.1 0.43 28 461.5 31.94 18 30.35 76 29.0 1.50 12 23.2 0.45 31 493.8 21.29 19 31.53 85 31.2 1.31 25 31.2 0.49 33 416.5 23.18 20 31.67 80 28.6 1.25 25 25.3 0.35 29 459.1 36.72 Ave 26.14 77 26.9 1.15 19 23.8 0.41 30 418.7 25.97 +/- 3.43 6 2.2 0.17 5 2.7 0.05 3 46.1 5.59 Min 17.99 64 22.1 0.94 9 18.0 0.32 23 299.9 18.05 Max 31.67 85 31.2 1.50 31 31.2 0.50 37 493.8 37.82 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, 99 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, 680 upper limits, 1034 assignments. - candid:loadlists: read prot at3g01050.prot unknown=warn *** WARNING: Illegal residue number 2. *** WARNING: Illegal residue number 3. *** WARNING: Illegal residue number 4. *** WARNING: Illegal residue number 5. *** WARNING: Illegal residue number 6. *** WARNING: Illegal residue number 7. *** WARNING: Illegal residue number 8. *** WARNING: Illegal residue number 9. *** WARNING: Illegal residue number 109. *** WARNING: Illegal residue number 110. *** WARNING: Illegal residue number 111. *** WARNING: Illegal residue number 113. *** WARNING: Illegal residue number 114. *** WARNING: Illegal residue number 115. *** WARNING: Illegal residue number 117. *** WARNING: Illegal residue number 118. *** WARNING: Illegal residue number 119. *** WARNING: Illegal residue number 121. *** WARNING: Illegal residue number 122. *** WARNING: Illegal residue number 123. *** WARNING: Illegal residue number 124. *** WARNING: Illegal residue number 125. *** WARNING: Illegal residue number 126. Chemical shift list "at3g01050.prot" read, 989 chemical shifts. - candid:loadlists: read peaks c13no_unfold2.peaks Peak list "c13no_unfold2.peaks" read, 1897 peaks, 0 assignments. - candid:loadlists: read prot at3g01050.prot unknown=warn append *** WARNING: Illegal residue number 2. *** WARNING: Illegal residue number 3. *** WARNING: Illegal residue number 4. *** WARNING: Illegal residue number 5. *** WARNING: Illegal residue number 6. *** WARNING: Illegal residue number 7. *** WARNING: Illegal residue number 8. *** WARNING: Illegal residue number 9. *** WARNING: Illegal residue number 109. *** WARNING: Illegal residue number 110. *** WARNING: Illegal residue number 111. *** WARNING: Illegal residue number 113. *** WARNING: Illegal residue number 114. *** WARNING: Illegal residue number 115. *** WARNING: Illegal residue number 117. *** WARNING: Illegal residue number 118. *** WARNING: Illegal residue number 119. *** WARNING: Illegal residue number 121. *** WARNING: Illegal residue number 122. *** WARNING: Illegal residue number 123. *** WARNING: Illegal residue number 124. *** WARNING: Illegal residue number 125. *** WARNING: Illegal residue number 126. Chemical shift list "at3g01050.prot" read, 989 chemical shifts. - candid:loadlists: read peaks c13no_ar.peaks append Peak list "c13no_ar.peaks" read, 241 peaks, 27 assignments. - candid:loadlists: read prot at3g01050.prot unknown=warn append *** WARNING: Illegal residue number 2. *** WARNING: Illegal residue number 3. *** WARNING: Illegal residue number 4. *** WARNING: Illegal residue number 5. *** WARNING: Illegal residue number 6. *** WARNING: Illegal residue number 7. *** WARNING: Illegal residue number 8. *** WARNING: Illegal residue number 9. *** WARNING: Illegal residue number 109. *** WARNING: Illegal residue number 110. *** WARNING: Illegal residue number 111. *** WARNING: Illegal residue number 113. *** WARNING: Illegal residue number 114. *** WARNING: Illegal residue number 115. *** WARNING: Illegal residue number 117. *** WARNING: Illegal residue number 118. *** WARNING: Illegal residue number 119. *** WARNING: Illegal residue number 121. *** WARNING: Illegal residue number 122. *** WARNING: Illegal residue number 123. *** WARNING: Illegal residue number 124. *** WARNING: Illegal residue number 125. *** WARNING: Illegal residue number 126. Chemical shift list "at3g01050.prot" read, 989 chemical shifts. - candid:loadlists: read peaks n15no_candid.peaks append *** WARNING: Assignment of peak 78 not found in chemical shift list. *** WARNING: Assignment of peak 79 not found in chemical shift list. *** WARNING: Assignment of peak 112 not found in chemical shift list. *** WARNING: Assignment of peak 113 not found in chemical shift list. *** WARNING: Assignment of peak 116 not found in chemical shift list. *** WARNING: Assignment of peak 117 not found in chemical shift list. *** WARNING: Assignment of peak 129 not found in chemical shift list. *** WARNING: Assignment of peak 161 not found in chemical shift list. *** WARNING: Assignment of peak 162 not found in chemical shift list. *** WARNING: Assignment of peak 164 not found in chemical shift list. *** WARNING: Assignment of peak 168 not found in chemical shift list. *** WARNING: Assignment of peak 192 not found in chemical shift list. *** WARNING: Assignment of peak 207 not found in chemical shift list. *** WARNING: Assignment of peak 209 not found in chemical shift list. *** WARNING: Assignment of peak 210 not found in chemical shift list. *** WARNING: Assignment of peak 211 not found in chemical shift list. *** WARNING: Assignment of peak 212 not found in chemical shift list. *** WARNING: Assignment of peak 214 not found in chemical shift list. *** WARNING: Assignment of peak 269 not found in chemical shift list. *** WARNING: Assignment of peak 317 not found in chemical shift list. *** WARNING: Assignment of peak 319 not found in chemical shift list. *** WARNING: Assignment of peak 320 not found in chemical shift list. *** WARNING: Assignment of peak 321 not found in chemical shift list. *** WARNING: Assignment of peak 332 not found in chemical shift list. *** WARNING: Assignment of peak 333 not found in chemical shift list. *** WARNING: Assignment of peak 334 not found in chemical shift list. *** WARNING: Assignment of peak 335 not found in chemical shift list. *** WARNING: Assignment of peak 336 not found in chemical shift list. *** WARNING: Assignment of peak 338 not found in chemical shift list. *** WARNING: Assignment of peak 340 not found in chemical shift list. *** WARNING: Assignment of peak 341 not found in chemical shift list. *** WARNING: Assignment of peak 343 not found in chemical shift list. *** WARNING: Assignment of peak 344 not found in chemical shift list. *** WARNING: Assignment of peak 345 not found in chemical shift list. *** WARNING: Assignment of peak 346 not found in chemical shift list. *** WARNING: Assignment of peak 349 not found in chemical shift list. *** WARNING: Assignment of peak 350 not found in chemical shift list. *** WARNING: Assignment of peak 351 not found in chemical shift list. *** WARNING: Assignment of peak 352 not found in chemical shift list. *** WARNING: Assignment of peak 354 not found in chemical shift list. *** WARNING: Assignment of peak 355 not found in chemical shift list. *** WARNING: Assignment of peak 356 not found in chemical shift list. *** WARNING: Assignment of peak 358 not found in chemical shift list. *** WARNING: Assignment of peak 359 not found in chemical shift list. *** WARNING: Assignment of peak 360 not found in chemical shift list. *** WARNING: Assignment of peak 361 not found in chemical shift list. *** WARNING: Assignment of peak 362 not found in chemical shift list. *** WARNING: Assignment of peak 364 not found in chemical shift list. *** WARNING: Assignment of peak 365 not found in chemical shift list. *** WARNING: Assignment of peak 367 not found in chemical shift list. *** WARNING: Assignment of peak 368 not found in chemical shift list. *** WARNING: Assignment of peak 369 not found in chemical shift list. *** WARNING: Assignment of peak 370 not found in chemical shift list. *** WARNING: Assignment of peak 371 not found in chemical shift list. *** WARNING: Assignment of peak 372 not found in chemical shift list. *** WARNING: Assignment of peak 373 not found in chemical shift list. *** WARNING: Assignment of peak 374 not found in chemical shift list. *** WARNING: Assignment of peak 375 not found in chemical shift list. *** WARNING: Assignment of peak 377 not found in chemical shift list. *** WARNING: Assignment of peak 378 not found in chemical shift list. *** WARNING: Assignment of peak 397 not found in chemical shift list. *** WARNING: Assignment of peak 399 not found in chemical shift list. *** WARNING: Assignment of peak 400 not found in chemical shift list. *** WARNING: Assignment of peak 402 not found in chemical shift list. *** WARNING: Assignment of peak 404 not found in chemical shift list. *** WARNING: Assignment of peak 407 not found in chemical shift list. *** WARNING: Assignment of peak 439 not found in chemical shift list. *** WARNING: Assignment of peak 441 not found in chemical shift list. *** WARNING: Assignment of peak 452 not found in chemical shift list. *** WARNING: Assignment of peak 462 not found in chemical shift list. *** WARNING: Assignment of peak 463 not found in chemical shift list. *** WARNING: Assignment of peak 464 not found in chemical shift list. *** WARNING: Assignment of peak 465 not found in chemical shift list. *** WARNING: Assignment of peak 466 not found in chemical shift list. *** WARNING: Assignment of peak 470 not found in chemical shift list. *** WARNING: Assignment of peak 479 not found in chemical shift list. *** WARNING: Assignment of peak 480 not found in chemical shift list. *** WARNING: Assignment of peak 481 not found in chemical shift list. *** WARNING: Assignment of peak 482 not found in chemical shift list. *** WARNING: Assignment of peak 545 not found in chemical shift list. *** WARNING: Assignment of peak 546 not found in chemical shift list. *** WARNING: Assignment of peak 547 not found in chemical shift list. *** WARNING: Assignment of peak 548 not found in chemical shift list. *** WARNING: Assignment of peak 549 not found in chemical shift list. *** WARNING: Assignment of peak 550 not found in chemical shift list. *** WARNING: Assignment of peak 561 not found in chemical shift list. *** WARNING: Assignment of peak 562 not found in chemical shift list. *** WARNING: Assignment of peak 563 not found in chemical shift list. *** WARNING: Assignment of peak 609 not found in chemical shift list. *** WARNING: Assignment of peak 611 not found in chemical shift list. *** WARNING: Assignment of peak 613 not found in chemical shift list. *** WARNING: Assignment of peak 692 not found in chemical shift list. *** WARNING: Assignment of peak 694 not found in chemical shift list. *** WARNING: Assignment of peak 695 not found in chemical shift list. *** WARNING: Assignment of peak 696 not found in chemical shift list. *** WARNING: Assignment of peak 697 not found in chemical shift list. *** WARNING: Assignment of peak 698 not found in chemical shift list. *** WARNING: Assignment of peak 699 not found in chemical shift list. *** WARNING: Assignment of peak 992 not found in chemical shift list. *** WARNING: Assignment of peak 993 not found in chemical shift list. *** WARNING: Assignment of peak 994 not found in chemical shift list. *** WARNING: Assignment of peak 995 not found in chemical shift list. *** WARNING: Assignment of peak 1009 not found in chemical shift list. *** WARNING: Assignment of peak 1010 not found in chemical shift list. *** WARNING: Assignment of peak 1011 not found in chemical shift list. *** WARNING: Assignment of peak 1099 not found in chemical shift list. *** WARNING: Assignment of peak 1101 not found in chemical shift list. *** WARNING: Assignment of peak 1110 not found in chemical shift list. *** WARNING: Assignment of peak 1188 not found in chemical shift list. *** WARNING: Assignment of peak 1189 not found in chemical shift list. *** WARNING: Assignment of peak 1203 not found in chemical shift list. *** WARNING: Assignment of peak 1209 not found in chemical shift list. *** WARNING: Assignment of peak 1211 not found in chemical shift list. *** WARNING: Assignment of peak 1212 not found in chemical shift list. *** WARNING: Assignment of peak 1214 not found in chemical shift list. Peak list "n15no_candid.peaks" read, 1135 peaks, 628 assignments. - candid:loadlists: peaks set volume=abs(volume) Volume of 3273 peaks set. - candid:loadlists: peaks select none 0 of 3273 peaks, 0 of 3273 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 3273 peaks deleted. - candid:loadlists: peaks select "! *, *" 3273 of 3273 peaks, 3273 of 3273 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 : 1897 with diagonal assignment : 167 without assignment possibility : 687 with one assignment possibility : 42 with multiple assignment possibilities : 1001 with given assignment possibilities : 0 with unique volume contribution : 1013 with multiple volume contributions : 0 eliminated by violation filter : 30 Peaks: selected : 1897 without assignment : 901 with assignment : 996 with unique assignment : 996 with multiple assignment : 0 with reference assignment : 0 with identical reference assignment : 0 with compatible reference assignment : 0 with incompatible reference assignment : 0 with additional reference assignment : 0 with additional assignment : 996 Atoms with eliminated volume contribution > 2.5: HA ASN 15 4.7 HG2 GLU- 18 2.7 HB ILE 19 2.8 QD2 LEU 23 2.7 HG2 LYS+ 32 4.6 QB ALA 33 3.0 QG2 THR 39 3.7 HA LYS+ 44 4.7 HA ILE 48 5.1 HB3 LYS+ 55 2.5 HG3 GLU- 56 2.5 HA1 GLY 58 5.2 QG2 VAL 62 4.3 QD1 ILE 68 2.6 HB3 SER 69 5.6 HA VAL 73 5.8 HB VAL 73 5.2 HG LEU 74 3.9 QD1 LEU 74 5.9 QD2 LEU 74 3.9 HG3 ARG+ 84 4.4 QG2 VAL 94 4.2 HG3 MET 97 5.6 QG1 VAL 99 2.9 QD1 ILE 100 4.9 QG2 ILE 101 4.0 QD1 ILE 101 4.3 HB3 GLN 102 2.8 HB2 PRO 104 2.6 QG2 THR 106 2.7 HG3 LYS+ 108 4.4 Peaks: selected : 241 with diagonal assignment : 14 without assignment possibility : 149 with one assignment possibility : 10 with multiple assignment possibilities : 68 with given assignment possibilities : 0 with unique volume contribution : 77 with multiple volume contributions : 0 eliminated by violation filter : 1 Peaks: selected : 241 without assignment : 158 with assignment : 83 with unique assignment : 83 with multiple assignment : 0 with reference assignment : 27 with identical reference assignment : 27 with compatible reference assignment : 0 with incompatible reference assignment : 0 with additional reference assignment : 0 with additional assignment : 56 Atoms with eliminated volume contribution > 2.5: Peaks: selected : 1135 with diagonal assignment : 107 without assignment possibility : 297 with one assignment possibility : 34 with multiple assignment possibilities : 697 with given assignment possibilities : 0 with unique volume contribution : 718 with multiple volume contributions : 0 eliminated by violation filter : 13 Peaks: selected : 1135 without assignment : 381 with assignment : 754 with unique assignment : 754 with multiple assignment : 0 with reference assignment : 610 with identical reference assignment : 553 with compatible reference assignment : 0 with incompatible reference assignment : 46 with additional reference assignment : 11 with additional assignment : 155 Atoms with eliminated volume contribution > 2.5: HN HIS+ 14 3.5 HA ASN 15 6.6 HN SER 27 3.5 HA1 GLY 58 2.8 HN SER 69 3.6 HN THR 96 6.9 HN VAL 99 2.9 HA VAL 99 2.8 - candid: peaks select " ** list=1" 1897 of 3273 peaks, 1897 of 3273 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 1.09E+09 set for 1794 atoms. - candid: peaks select " ** list=2" 241 of 3273 peaks, 241 of 3273 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 1.53E+08 set for 1794 atoms. - candid: peaks select " ** list=3" 1135 of 3273 peaks, 1135 of 3273 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 4.07E+08 set for 1794 atoms. - candid: peaks unassign ** Assignment of 3273 peaks deleted. - candid: peaks select ** 3273 of 3273 peaks, 3273 of 3273 assignments selected. - candid: peaks select " ** list=1" 1897 of 3273 peaks, 1897 of 3273 assignments selected. - candid: write peaks c13no_unfold2-cycle7.peaks Peak list "c13no_unfold2-cycle7.peaks" written, 1897 peaks, 838 assignments. - candid: write peaks c13no_unfold2-cycle7-ref.peaks reference Peak list "c13no_unfold2-cycle7-ref.peaks" written, 1897 peaks, 0 assignments. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 4.83E+07 set for 1794 atoms. - candid: peaks calibrate " ** list=1" 671 upper limits added, 1/194 at lower/upper bound, average 4.94 A. - candid: write upl c13no_unfold2-cycle7.upl Distance constraint file "c13no_unfold2-cycle7.upl" written, 671 upper limits, 671 assignments. - candid: caltab Distance constraints: -2.99 A: 3 0.4% 3.00-3.99 A: 45 6.7% 4.00-4.99 A: 271 40.4% 5.00-5.99 A: 352 52.5% 6.00- A: 0 0.0% All: 671 100.0% - candid: peaks select " ** list=2" 241 of 3273 peaks, 241 of 3273 assignments selected. - candid: write peaks c13no_ar-cycle7.peaks Peak list "c13no_ar-cycle7.peaks" written, 241 peaks, 72 assignments. - candid: write peaks c13no_ar-cycle7-ref.peaks reference Peak list "c13no_ar-cycle7-ref.peaks" written, 241 peaks, 27 assignments. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 2.07E+07 set for 1794 atoms. - candid: peaks calibrate " ** list=2" 58 upper limits added, 0/2 at lower/upper bound, average 4.68 A. - candid: write upl c13no_ar-cycle7.upl Distance constraint file "c13no_ar-cycle7.upl" written, 58 upper limits, 58 assignments. - candid: caltab Distance constraints: -2.99 A: 0 0.0% 3.00-3.99 A: 6 10.3% 4.00-4.99 A: 34 58.6% 5.00-5.99 A: 18 31.0% 6.00- A: 0 0.0% All: 58 100.0% - candid: peaks select " ** list=3" 1135 of 3273 peaks, 1135 of 3273 assignments selected. - candid: write peaks n15no_candid-cycle7.peaks Peak list "n15no_candid-cycle7.peaks" written, 1135 peaks, 674 assignments. - candid: write peaks n15no_candid-cycle7-ref.peaks reference Peak list "n15no_candid-cycle7-ref.peaks" written, 1135 peaks, 610 assignments. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 4.16E+07 set for 1794 atoms. - candid: peaks calibrate " ** list=3" 567 upper limits added, 0/123 at lower/upper bound, average 4.98 A. - candid: write upl n15no_candid-cycle7.upl Distance constraint file "n15no_candid-cycle7.upl" written, 567 upper limits, 567 assignments. - candid: caltab Distance constraints: -2.99 A: 0 0.0% 3.00-3.99 A: 22 3.9% 4.00-4.99 A: 240 42.3% 5.00-5.99 A: 305 53.8% 6.00- A: 0 0.0% All: 567 100.0% - candid: distance delete 567 distance constraints deleted. - candid: read upl c13no_unfold2-cycle7.upl append Distance constraint file "c13no_unfold2-cycle7.upl" read, 671 upper limits, 671 assignments. - candid: read upl c13no_ar-cycle7.upl append Distance constraint file "c13no_ar-cycle7.upl" read, 58 upper limits, 58 assignments. - candid: distance unique 114 duplicate distance constraints deleted. - candid: read upl n15no_candid-cycle7.upl append Distance constraint file "n15no_candid-cycle7.upl" read, 567 upper limits, 567 assignments. - candid: distance unique 206 duplicate distance constraints deleted. - candid: distance multiple 426 distance constraints deleted. - candid: write upl cycle7.upl Distance constraint file "cycle7.upl" written, 550 upper limits, 550 assignments. - candid: caltab Distance constraints: -2.99 A: 2 0.4% 3.00-3.99 A: 27 4.9% 4.00-4.99 A: 219 39.8% 5.00-5.99 A: 302 54.9% 6.00- A: 0 0.0% All: 550 100.0% - 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, 99 residues. - CANDID:ANNEAL: read upl cycle7.upl Distance constraint file "cycle7.upl" read, 550 upper limits, 550 assignments. - CANDID:ANNEAL: read aco at3g01050.aco Angle constraint file "at3g01050.aco" read, 112 constraints for 112 angles. - CANDID:ANNEAL: calc_all structures=n steps=10000 100 structures selected. 100 random structures created (seed 5671). Structure annealed in 29 s, f = 33.6856. Structure annealed in 29 s, f = 20.2695. Structure annealed in 30 s, f = 46.0412. Structure annealed in 30 s, f = 63.0163. Structure annealed in 29 s, f = 36.3065. Structure annealed in 30 s, f = 13.9568. Structure annealed in 30 s, f = 79.6633. Structure annealed in 29 s, f = 42.0362. Structure annealed in 30 s, f = 28.8313. Structure annealed in 30 s, f = 48.7105. Structure annealed in 30 s, f = 31.9263. Structure annealed in 30 s, f = 31.8681. Structure annealed in 30 s, f = 24.3835. Structure annealed in 29 s, f = 16.3371. Structure annealed in 30 s, f = 29.5961. Structure annealed in 30 s, f = 49.7134. Structure annealed in 30 s, f = 48.7623. Structure annealed in 30 s, f = 28.5478. Structure annealed in 30 s, f = 20.2442. Structure annealed in 30 s, f = 46.8837. Structure annealed in 30 s, f = 46.7119. Structure annealed in 30 s, f = 40.6021. Structure annealed in 30 s, f = 12.5692. Structure annealed in 30 s, f = 12.7607. Structure annealed in 29 s, f = 16.5820. Structure annealed in 30 s, f = 22.0596. Structure annealed in 30 s, f = 24.8891. Structure annealed in 30 s, f = 23.2269. Structure annealed in 30 s, f = 27.0397. Structure annealed in 30 s, f = 17.8316. Structure annealed in 30 s, f = 24.8271. Structure annealed in 30 s, f = 56.2760. Structure annealed in 29 s, f = 32.9865. Structure annealed in 29 s, f = 17.2733. Structure annealed in 30 s, f = 17.7661. Structure annealed in 30 s, f = 15.4205. Structure annealed in 30 s, f = 13.9705. Structure annealed in 30 s, f = 38.0413. Structure annealed in 30 s, f = 15.4078. Structure annealed in 30 s, f = 38.8667. Structure annealed in 30 s, f = 58.4244. Structure annealed in 30 s, f = 10.6782. Structure annealed in 30 s, f = 39.7157. Structure annealed in 30 s, f = 71.5666. Structure annealed in 30 s, f = 32.8883. Structure annealed in 30 s, f = 38.4941. Structure annealed in 29 s, f = 26.7690. Structure annealed in 30 s, f = 51.4983. Structure annealed in 30 s, f = 13.8001. Structure annealed in 30 s, f = 20.4830. Structure annealed in 30 s, f = 48.4815. Structure annealed in 31 s, f = 31.6789. Structure annealed in 29 s, f = 20.2076. Structure annealed in 30 s, f = 42.1847. Structure annealed in 30 s, f = 17.0708. Structure annealed in 30 s, f = 17.7692. Structure annealed in 30 s, f = 35.4088. Structure annealed in 30 s, f = 37.8608. Structure annealed in 30 s, f = 44.9865. Structure annealed in 30 s, f = 83.6315. Structure annealed in 29 s, f = 14.2623. Structure annealed in 30 s, f = 50.2579. Structure annealed in 29 s, f = 31.0141. Structure annealed in 30 s, f = 46.4114. Structure annealed in 30 s, f = 17.7953. Structure annealed in 30 s, f = 53.0866. Structure annealed in 30 s, f = 50.0586. Structure annealed in 30 s, f = 15.4147. Structure annealed in 30 s, f = 40.7949. Structure annealed in 29 s, f = 24.1341. Structure annealed in 30 s, f = 45.0629. Structure annealed in 30 s, f = 19.9805. Structure annealed in 30 s, f = 38.5485. Structure annealed in 30 s, f = 62.4837. Structure annealed in 29 s, f = 24.9147. Structure annealed in 29 s, f = 30.0710. Structure annealed in 30 s, f = 48.5871. Structure annealed in 30 s, f = 33.4847. Structure annealed in 30 s, f = 20.6877. Structure annealed in 30 s, f = 28.7661. Structure annealed in 30 s, f = 23.1172. Structure annealed in 30 s, f = 25.3894. Structure annealed in 30 s, f = 49.9838. Structure annealed in 30 s, f = 17.2040. Structure annealed in 30 s, f = 15.9192. Structure annealed in 30 s, f = 36.4929. Structure annealed in 29 s, f = 17.4092. Structure annealed in 30 s, f = 21.8082. Structure annealed in 30 s, f = 59.5707. Structure annealed in 30 s, f = 63.8107. Structure annealed in 30 s, f = 26.6541. Structure annealed in 30 s, f = 59.6597. Structure annealed in 30 s, f = 24.0233. Structure annealed in 30 s, f = 18.5740. Structure annealed in 30 s, f = 54.5537. Structure annealed in 30 s, f = 44.6317. Structure annealed in 29 s, f = 29.4562. Structure annealed in 31 s, f = 53.7590. Structure annealed in 30 s, f = 40.5031. Structure annealed in 30 s, f = 25.9844. 100 structures finished in 748 s (7 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 10.68 40 13.5 1.07 7 11.6 0.36 10 214.1 18.87 2 12.57 52 16.3 1.02 8 13.5 0.34 14 243.5 17.56 3 12.76 50 15.9 1.00 4 12.6 0.40 22 288.7 18.54 4 13.80 53 17.0 1.07 11 16.0 0.41 13 232.1 18.09 5 13.96 48 16.9 1.02 9 16.0 0.42 12 236.9 17.23 6 14.01 53 18.1 1.04 12 14.7 0.28 17 248.2 20.13 7 14.26 51 17.8 1.07 6 12.7 0.28 22 317.2 17.77 8 15.41 51 18.9 1.46 10 13.0 0.36 24 300.6 18.11 9 15.41 52 17.0 1.60 11 15.6 0.36 20 249.5 17.17 10 15.42 48 16.4 1.06 11 15.8 0.41 20 291.4 21.96 11 15.92 61 19.6 1.01 15 17.2 0.39 17 274.6 18.06 12 16.34 46 16.5 1.04 7 13.4 0.42 25 328.9 19.80 13 16.58 42 15.9 1.32 10 17.5 0.32 17 261.9 21.48 14 17.07 41 16.3 1.03 18 18.0 0.45 16 269.5 17.84 15 17.20 56 20.4 1.02 6 17.2 0.38 20 255.0 22.16 16 17.27 52 19.9 1.16 7 15.7 0.37 19 295.6 20.54 17 17.41 51 18.6 1.08 15 17.0 0.44 23 326.7 21.65 18 17.77 58 21.6 1.14 11 16.8 0.37 16 241.6 21.32 19 17.77 57 20.4 1.08 13 15.8 0.39 22 299.8 20.16 20 17.80 56 19.9 1.03 12 17.3 0.34 28 374.3 17.56 Ave 15.47 51 17.8 1.12 10 15.4 0.37 19 277.5 19.30 +/- 1.98 5 2.0 0.15 3 1.9 0.05 5 38.9 1.69 Min 10.68 40 13.5 1.00 4 11.6 0.28 10 214.1 17.17 Max 17.80 61 21.6 1.60 18 18.0 0.45 28 374.3 22.16 Overview file "cycle7.ovw" written. DG coordinate file "cycle7.cor" written, 20 conformers. cyana>