From mailer@bialko.llnl.gov Tue Jul 2 10:27:28 2002 Date: Tue, 2 Jul 2002 10:27:23 -0700 (PDT) From: Automatic Reply To: karplus@soe.ucsc.edu X-SpamBouncer: 1.4 (10/07/01) X-SBPass: NoBounce X-SBClass: OK # # Protein Structure Prediction Center, LLNL, Livermore, CA # Verification system Tue Jul 2 10:00:32 PDT 2002 by Adam Zemla # # The PIN number of your submission is: PIN_117815_11334 # (PIN number is not an ACCESSION CODE) # YOUR SUBMISSION CANNOT BE ACCEPTED THE FORMAT OF YOUR PREDICTION IS NOT CORRECT The following is an error report generated by the CASP prediction verifier for one of your server submissions. The attached file is the version of your prediction that was processed. This has been preprocessed by CAFASP, adding the required CASP records, and in some cases, co-ordinates generated from alignments, using the standard CAFASP procedure. Please address the errors, add the following record to your model REMARK Corrected submission: PIN_number and submit the corrected file to submit@predictioncenter.llnl.gov Please ONLY change the records indicated as an ERROR. The returned file will be checked for consistency with the original (current PIN_number). A gentle reminder is that your prediction is not considered accepted as part of CAFASP until it has passed this verification process and a CASP server prediction accession number is issued. Any queries should be sent to casp5@predictioncenter.llnl.gov Please check the format required for submissions of CASP5 predictions: http://PredictionCenter.llnl.gov/casp5/doc/casp5-format.html ################################################################# # # # Each submission may contain only one model, beginning with # # the MODEL record, ending with END, and no target residue # # repetitions. # # # # All submissions should contain the records described below: # # # # PFRMAT Format specification # TS , AL , SS , DR or RR # # TARGET Target identifier from the CASP5 target table # # AUTHOR XXXX-XXXX-XXXX The Group Leader registration code # # REMARK Comment record (may appear anywhere, optional) # # METHOD Records describing the methods used # # MODEL Beginning of the data section for the submitted model # # PARENT Structure template used to generate the TS/AL model # # ------ data submitted as a model ------ # # TER Terminates independent segments of the TS/AL model # # END End of the submitted model # # # # In all submissions the standard keywords # # must begin in the first column of a record. # # # # Sometimes an error may arise due to a # # TAB separator used instead of a SPACE! # # # ################################################################# PLEASE CHECK THE OUTPUT FROM THE VERIFICATION SERVER BELOW # Reading prediction format SS PFRMAT SS TARGET T0145 AUTHOR 2491-6940-1261 # Reading MODEL 1 N T 0.345 # ERROR! Check the line NB = 21 in the MODEL section. # Check the SS format description. # Number of Warnings: 0 # Number of Errors: 1 ################################ # # # SUBMISSION # # # ################################ # # # BEGIN # # # ################################ PFRMAT SS TARGET T0145 AUTHOR 2491-6940-1261 METHOD CAFASP METHOD samt02_dssp METHOD Using neural net t2k-5740-IDaaHr-5-15-7-15-9-15-13-ebghstl-seeded.net METHOD This is a 4-layer network, with METHOD window units METHOD 5 15 METHOD 7 15 METHOD 9 15 METHOD 13 7 (1 EBGHSTL ) METHOD The input amino acid frequencies were determined from METHOD alignment T0145.t2k-thin90.a2m.gz METHOD with weighted counts, using HenikoffWeight(-1 bits/column, 1) METHOD Counts were regularized to probabilities using METHOD /projects/compbio/lib/recode3.20comp METHOD Total sequence weight for alignment was 2 METHOD MODEL 1 I C 0.992 M C 0.563 W C 0.444 R H 0.325 N H 0.359 A H 0.357 K C 0.345 R H 0.445 Q H 0.497 S H 0.392 D C 0.307 R C 0.323 F C 0.342 Y C 0.344 D C 0.447 E H 0.456 D H 0.469 V H 0.477 F H 0.401 I H 0.256 N T 0.345 G C 0.466 E C 0.381 G S 0.352 L C 0.469 E C 0.570 P C 0.565 E C 0.459 Q C 0.338 D C 0.407 T C 0.322 R T 0.392 G T 0.390 V C 0.493 D C 0.392 N H 0.369 A H 0.403 H H 0.342 M H 0.327 V H 0.328 T H 0.346 N H 0.375 H H 0.335 H H 0.330 A H 0.321 L H 0.269 R T 0.236 S C 0.333 R C 0.309 D T 0.302 N C 0.482 I E 0.308 Y E 0.481 E E 0.489 Y E 0.361 R C 0.248 D C 0.324 S C 0.520 P C 0.374 S C 0.361 T C 0.275 K C 0.370 T C 0.413 L C 0.402 A C 0.627 S C 0.623 K C 0.388 A T 0.301 H C 0.311 T T 0.365 D T 0.395 T C 0.394 T C 0.465 S C 0.396 L C 0.428 R C 0.415 S C 0.653 P C 0.321 S G 0.271 S G 0.350 L C 0.231 A T 0.230 M C 0.264 T C 0.288 Q C 0.282 K C 0.357 S C 0.453 S C 0.400 S C 0.526 Q H 0.396 A H 0.371 S H 0.315 L H 0.305 K H 0.261 S C 0.213 G E 0.318 I E 0.487 S E 0.689 L E 0.604 K E 0.758 E E 0.628 T C 0.373 N T 0.459 G T 0.412 H E 0.469 L E 0.692 V E 0.627 K E 0.440 Q C 0.282 S C 0.424 E C 0.329 R C 0.342 A C 0.490 A C 0.594 T C 0.606 P H 0.409 R H 0.498 S H 0.492 Q H 0.477 Q H 0.420 N T 0.531 G T 0.326 S C 0.524 I E 0.328 A C 0.336 K E 0.293 V C 0.347 A C 0.427 S C 0.558 P C 0.412 P C 0.388 V H 0.377 E H 0.468 E H 0.510 K H 0.567 R H 0.568 L H 0.560 L H 0.546 Q H 0.494 P H 0.480 L H 0.388 S C 0.304 S H 0.350 T C 0.354 P C 0.421 V H 0.439 T H 0.418 Q H 0.503 L H 0.472 Q H 0.394 A H 0.350 E H 0.297 P T 0.300 A T 0.361 K C 0.297 R C 0.438 V C 0.529 P C 0.547 T C 0.360 A E 0.339 A E 0.428 S E 0.554 V E 0.515 S E 0.351 G T 0.258 S C 0.312 S C 0.346 R C 0.341 S C 0.376 T E 0.536 T E 0.450 P C 0.476 V C 0.530 P C 0.575 S C 0.529 A C 0.361 R C 0.275 S C 0.314 T S 0.300 T C 0.387 T C 0.347 H E 0.375 T C 0.392 T C 0.343 T C 0.320 A C 0.371 T C 0.452 L C 0.321 S T 0.273 S C 0.278 Q C 0.454 P C 0.464 A T 0.306 A C 0.284 Q C 0.470 P C 0.415 R C 0.347 R C 0.372 T C 0.365 H E 0.391 L E 0.552 V E 0.683 E E 0.578 G E 0.323 V C 0.410 P C 0.444 Q C 0.304 T C 0.275 S E 0.276 V E 0.282 H C 0.284 H C 0.328 H C 0.309 H C 0.375 H C 0.757 H C 0.998 END ################################ # # # END # # # ################################ From mailer@bialko.llnl.gov Tue Jul 2 10:27:39 2002 Date: Tue, 2 Jul 2002 10:27:33 -0700 (PDT) From: Automatic Reply To: karplus@soe.ucsc.edu X-SpamBouncer: 1.4 (10/07/01) X-SBPass: NoBounce X-SBClass: OK # # Protein Structure Prediction Center, LLNL, Livermore, CA # Verification system Tue Jul 2 10:00:45 PDT 2002 by Adam Zemla # # The PIN number of your submission is: PIN_119116_11335 # (PIN number is not an ACCESSION CODE) # YOUR SUBMISSION CANNOT BE ACCEPTED THE FORMAT OF YOUR PREDICTION IS NOT CORRECT The following is an error report generated by the CASP prediction verifier for one of your server submissions. The attached file is the version of your prediction that was processed. This has been preprocessed by CAFASP, adding the required CASP records, and in some cases, co-ordinates generated from alignments, using the standard CAFASP procedure. Please address the errors, add the following record to your model REMARK Corrected submission: PIN_number and submit the corrected file to submit@predictioncenter.llnl.gov Please ONLY change the records indicated as an ERROR. The returned file will be checked for consistency with the original (current PIN_number). A gentle reminder is that your prediction is not considered accepted as part of CAFASP until it has passed this verification process and a CASP server prediction accession number is issued. Any queries should be sent to casp5@predictioncenter.llnl.gov Please check the format required for submissions of CASP5 predictions: http://PredictionCenter.llnl.gov/casp5/doc/casp5-format.html ################################################################# # # # Each submission may contain only one model, beginning with # # the MODEL record, ending with END, and no target residue # # repetitions. # # # # All submissions should contain the records described below: # # # # PFRMAT Format specification # TS , AL , SS , DR or RR # # TARGET Target identifier from the CASP5 target table # # AUTHOR XXXX-XXXX-XXXX The Group Leader registration code # # REMARK Comment record (may appear anywhere, optional) # # METHOD Records describing the methods used # # MODEL Beginning of the data section for the submitted model # # PARENT Structure template used to generate the TS/AL model # # ------ data submitted as a model ------ # # TER Terminates independent segments of the TS/AL model # # END End of the submitted model # # # # In all submissions the standard keywords # # must begin in the first column of a record. # # # # Sometimes an error may arise due to a # # TAB separator used instead of a SPACE! # # # ################################################################# PLEASE CHECK THE OUTPUT FROM THE VERIFICATION SERVER BELOW # Reading prediction format SS PFRMAT SS TARGET T0145 AUTHOR 5144-8387-2760 # Reading MODEL 1 Q T 0.310 # ERROR! Check the line NB = 9 in the MODEL section. # Check the SS format description. # Number of Warnings: 0 # Number of Errors: 1 ################################ # # # SUBMISSION # # # ################################ # # # BEGIN # # # ################################ PFRMAT SS TARGET T0145 AUTHOR 5144-8387-2760 METHOD CAFASP METHOD samt02_stride METHOD Using neural net t2k-5651-IDaaHr-5-15-7-15-9-15-13-ebghtl-seeded.net METHOD This is a 4-layer network, with METHOD window units METHOD 5 15 METHOD 7 15 METHOD 9 15 METHOD 13 6 (1 EBGHTL ) METHOD The input amino acid frequencies were determined from METHOD alignment T0145.t2k-thin90.a2m.gz METHOD with weighted counts, using HenikoffWeight(-1 bits/column, 1) METHOD Counts were regularized to probabilities using METHOD /projects/compbio/lib/recode3.20comp METHOD Total sequence weight for alignment was 2 METHOD MODEL 1 I C 0.735 M C 0.522 W C 0.346 R H 0.335 N H 0.336 A H 0.327 K C 0.301 R C 0.313 Q T 0.310 S T 0.336 D T 0.342 R H 0.324 F H 0.255 Y T 0.251 D T 0.310 E H 0.439 D H 0.498 V H 0.523 F H 0.475 I H 0.425 N T 0.497 G T 0.572 E T 0.595 G T 0.547 L T 0.325 E C 0.358 P C 0.326 E T 0.292 Q T 0.293 D C 0.305 T T 0.314 R T 0.329 G T 0.402 V T 0.423 D T 0.319 N T 0.321 A H 0.442 H H 0.453 M H 0.512 V H 0.495 T H 0.417 N H 0.336 H C 0.278 H T 0.279 A T 0.287 L T 0.301 R T 0.377 S T 0.443 R T 0.490 D T 0.494 N C 0.395 I E 0.537 Y E 0.711 E E 0.682 Y E 0.479 R C 0.399 D C 0.474 S T 0.527 P T 0.557 S T 0.587 T T 0.504 K T 0.349 T C 0.387 L C 0.389 A C 0.508 S C 0.435 K T 0.476 A T 0.531 H T 0.571 T T 0.530 D T 0.460 T T 0.417 T C 0.463 S C 0.445 L C 0.383 R C 0.463 S C 0.404 P T 0.406 S T 0.471 S T 0.417 L T 0.360 A T 0.329 M E 0.358 T E 0.379 Q E 0.369 K C 0.332 S C 0.384 S T 0.402 S C 0.397 Q H 0.386 A H 0.439 S H 0.405 L H 0.536 K H 0.437 S H 0.368 G E 0.383 I E 0.589 S E 0.615 L E 0.528 K E 0.597 E E 0.517 T T 0.572 N T 0.716 G T 0.677 H T 0.412 L E 0.575 V E 0.673 K E 0.553 Q T 0.318 S T 0.436 E T 0.387 R C 0.356 A C 0.434 A C 0.556 T C 0.591 P C 0.331 R H 0.350 S H 0.336 Q T 0.346 Q T 0.361 N T 0.417 G T 0.437 S C 0.432 I E 0.467 A E 0.514 K E 0.526 V C 0.311 A C 0.497 S C 0.562 P C 0.642 P C 0.613 V H 0.437 E H 0.540 E H 0.613 K H 0.635 R H 0.671 L H 0.749 L H 0.649 Q H 0.577 P H 0.637 L H 0.600 S H 0.449 S H 0.608 T H 0.555 P H 0.544 V H 0.557 T H 0.550 Q H 0.528 L H 0.493 Q H 0.430 A H 0.391 E T 0.334 P T 0.428 A T 0.511 K T 0.478 R C 0.414 V C 0.404 P C 0.378 T C 0.328 A E 0.302 A E 0.395 S E 0.460 V E 0.416 S T 0.434 G T 0.558 S T 0.471 S T 0.377 R C 0.344 S C 0.434 T C 0.435 T C 0.489 P C 0.406 V C 0.523 P C 0.395 S T 0.499 A T 0.457 R T 0.477 S T 0.495 T C 0.427 T C 0.466 T C 0.405 H C 0.357 T E 0.342 T E 0.378 T E 0.361 A E 0.326 T C 0.271 L H 0.259 S T 0.296 S T 0.299 Q T 0.358 P T 0.377 A T 0.397 A T 0.405 Q T 0.445 P C 0.385 R C 0.439 R C 0.553 T C 0.484 H C 0.384 L E 0.415 V E 0.431 E T 0.390 G T 0.495 V T 0.411 P C 0.474 Q E 0.282 T E 0.355 S E 0.366 V E 0.353 H E 0.320 H E 0.345 H C 0.293 H C 0.478 H C 0.686 H C 0.973 END ################################ # # # END # # # ################################ From mailer@bialko.llnl.gov Tue Jul 16 19:05:08 2002 Date: Tue, 16 Jul 2002 19:05:02 -0700 (PDT) From: Automatic Reply To: karplus@soe.ucsc.edu X-SpamBouncer: 1.4 (10/07/01) X-SBPass: NoBounce X-SBClass: OK # # Protein Structure Prediction Center, LLNL, Livermore, CA # Verification system Tue Jul 16 18:37:40 PDT 2002 by Adam Zemla # # The PIN number of your submission is: PIN_490693_12201 # (PIN number is not an ACCESSION CODE) # Thank you for your submission. Your prediction has been accepted with an ACCESSION CODE: T0145SS389_1 Current information on models submitted in prediction T0145SS389 MODEL_INDEX PIN CODE DATE E-mail T0145SS389_1 PIN_490693_12201 1549-8716-6404 07/16/02 18:37:40 casp5@bialko.llnl.gov PLEASE NOTE: Submission of a duplicate prediction (same target, format, model index) will REPLACE an existing submission (ACCESSION CODE), provided it is received before the target has expired. The current status of models accepted for target T0145 MODEL_INDEX PIN CODE DATE E-mail T0145SS389_1 PIN_490693_12201 1549-8716-6404 07/16/02 18:37:40 casp5@bialko.llnl.gov For more information on accepted models submitted to CASP5 see: http://PredictionCenter.llnl.gov/casp5/models/casp5-models.html Please check below if the verified data of your submission is correct. # Reading prediction format SS PFRMAT SS TARGET T0145 AUTHOR 1549-8716-6404 # Reading MODEL 1 # Reading prediction format SS (DONE) # Checking the SS prediction MODEL 1 # Checking the SS prediction MODEL 1 (DONE) # MODEL index: 1 # Total number of residues in model: 216 # Number of residues with nonzero confidence: 216 # Number of METHOD records: 46 # No errors. ################################ # # # SUBMISSION # # # ################################ # # # BEGIN # # # ################################ PFRMAT SS TARGET T0145 AUTHOR 1549-8716-6404 METHOD CAFASP METHOD samt02_dssp_ehl METHOD This file is the result of combining several RDB files, specifically METHOD preds/T0145.t2k.dssp-ebghstl.rdb (weight 1.53986) METHOD preds/T0145.t2k.stride-ebghtl.rdb (weight 1.24869) METHOD These files were combined by translating their predictions into EHL METHOD predictions with tables generated by compare-real, and then combining METHOD those predictions with weights proportional to their mutual information METHOD with the EHL alphabet. The comments from the individual files follow. METHOD METHOD Comments from preds/T0145.t2k.dssp-ebghstl.rdb METHOD ============================================ METHOD TARGET T0145 METHOD Using neural net t2k-5740-IDaaHr-5-15-7-15-9-15-13-ebghstl-seeded.net METHOD This is a 4-layer network, with METHOD window units METHOD 5 15 METHOD 7 15 METHOD 9 15 METHOD 13 7 (1 EBGHSTL ) METHOD The input amino acid frequencies were determined from METHOD alignment T0145.t2k-thin90.a2m.gz METHOD with weighted counts, using HenikoffWeight(-1 bits/column, 1) METHOD Counts were regularized to probabilities using METHOD /projects/compbio/lib/recode3.20comp METHOD Total sequence weight for alignment was 2 METHOD METHOD ============================================ METHOD Comments from preds/T0145.t2k.stride-ebghtl.rdb METHOD ============================================ METHOD TARGET T0145 METHOD Using neural net t2k-5651-IDaaHr-5-15-7-15-9-15-13-ebghtl-seeded.net METHOD This is a 4-layer network, with METHOD window units METHOD 5 15 METHOD 7 15 METHOD 9 15 METHOD 13 6 (1 EBGHTL ) METHOD The input amino acid frequencies were determined from METHOD alignment T0145.t2k-thin90.a2m.gz METHOD with weighted counts, using HenikoffWeight(-1 bits/column, 1) METHOD Counts were regularized to probabilities using METHOD /projects/compbio/lib/recode3.20comp METHOD Total sequence weight for alignment was 2 METHOD METHOD ============================================ MODEL 1 I C 0.93 M C 0.62 W C 0.58 R C 0.51 N C 0.50 A C 0.52 K C 0.59 R C 0.53 Q C 0.48 S C 0.54 D C 0.63 R C 0.54 F C 0.53 Y C 0.56 D C 0.61 E H 0.55 D H 0.58 V H 0.59 F H 0.47 I C 0.48 N C 0.78 G C 0.83 E C 0.81 G C 0.81 L C 0.72 E C 0.71 P C 0.68 E C 0.62 Q C 0.59 D C 0.62 T C 0.60 R C 0.64 G C 0.69 V C 0.70 D C 0.61 N C 0.50 A H 0.51 H H 0.47 M H 0.47 V H 0.45 T H 0.42 N C 0.44 H C 0.51 H C 0.50 A C 0.47 L C 0.51 R C 0.62 S C 0.72 R C 0.76 D C 0.79 N C 0.73 I E 0.43 Y E 0.59 E E 0.59 Y E 0.43 R C 0.62 D C 0.79 S C 0.88 P C 0.80 S C 0.75 T C 0.66 K C 0.66 T C 0.68 L C 0.65 A C 0.75 S C 0.78 K C 0.73 A C 0.74 H C 0.78 T C 0.82 D C 0.86 T C 0.83 T C 0.75 S C 0.62 L C 0.58 R C 0.63 S C 0.75 P C 0.60 S C 0.56 S C 0.47 L C 0.52 A C 0.56 M C 0.49 T C 0.50 Q C 0.52 K C 0.59 S C 0.72 S C 0.75 S C 0.75 Q H 0.47 A H 0.50 S H 0.48 L H 0.50 K H 0.43 S C 0.46 G C 0.51 I E 0.55 S E 0.66 L E 0.58 K E 0.69 E E 0.59 T C 0.62 N C 0.82 G C 0.85 H C 0.54 L E 0.68 V E 0.66 K E 0.50 Q C 0.66 S C 0.72 E C 0.71 R C 0.69 A C 0.77 A C 0.82 T C 0.82 P C 0.54 R H 0.50 S H 0.51 Q H 0.48 Q C 0.49 N C 0.67 G C 0.83 S C 0.71 I E 0.43 A C 0.43 K C 0.44 V C 0.61 A C 0.79 S C 0.85 P C 0.81 P C 0.76 V H 0.51 E H 0.60 E H 0.65 K H 0.67 R H 0.68 L H 0.71 L H 0.71 Q H 0.66 P H 0.63 L H 0.53 S C 0.57 S H 0.49 T C 0.51 P C 0.48 V H 0.51 T H 0.52 Q H 0.59 L H 0.54 Q H 0.47 A C 0.43 E C 0.57 P C 0.64 A C 0.73 K C 0.77 R C 0.73 V C 0.67 P C 0.66 T C 0.56 A C 0.50 A C 0.42 S E 0.53 V E 0.50 S C 0.59 G C 0.77 S C 0.74 S C 0.66 R C 0.67 S C 0.62 T C 0.49 T C 0.57 P C 0.57 V C 0.69 P C 0.76 S C 0.76 A C 0.69 R C 0.74 S C 0.78 T C 0.82 T C 0.79 T C 0.64 H C 0.56 T C 0.58 T C 0.60 T C 0.59 A C 0.54 T C 0.56 L C 0.55 S C 0.62 S C 0.66 Q C 0.73 P C 0.70 A C 0.65 A C 0.65 Q C 0.75 P C 0.74 R C 0.69 R C 0.66 T C 0.59 H C 0.52 L E 0.51 V E 0.59 E E 0.47 G C 0.67 V C 0.64 P C 0.67 Q C 0.57 T C 0.48 S C 0.39 V C 0.41 H C 0.47 H C 0.54 H C 0.62 H C 0.72 H C 0.86 H C 0.98 END ################################ # # # END # # # ################################ From mailer@bialko.llnl.gov Thu Jul 25 19:06:08 2002 Date: Thu, 25 Jul 2002 19:06:02 -0700 (PDT) From: Automatic Reply To: karplus@soe.ucsc.edu Subject: T0145 TS samt02.pdb 1 X-SpamBouncer: 1.4 (10/07/01) X-SBPass: NoBounce X-SBClass: OK # # Protein Structure Prediction Center, LLNL, Livermore, CA # Verification system Thu Jul 25 18:38:35 PDT 2002 by Adam Zemla # # The PIN number of your submission is: PIN_506037_15395 # (PIN number is not an ACCESSION CODE) # Thank you for your submission. Your prediction has been accepted with an ACCESSION CODE: T0145TS189_1 Current information on models submitted in prediction T0145TS189 MODEL_INDEX PIN CODE DATE E-mail T0145TS189_1 PIN_506037_15395 5035-2079-5263 07/25/02 18:38:35 casp5@bialko.llnl.gov PLEASE NOTE: Submission of a duplicate prediction (same target, format, model index) will REPLACE an existing submission (ACCESSION CODE), provided it is received before the target has expired. The current status of models accepted for target T0145 MODEL_INDEX PIN CODE DATE E-mail T0145TS189_1 PIN_506037_15395 5035-2079-5263 07/25/02 18:38:35 casp5@bialko.llnl.gov For more information on accepted models submitted to CASP5 see: http://PredictionCenter.llnl.gov/casp5/models/casp5-models.html Please check below if the verified data of your submission is correct. # Reading prediction format TS PFRMAT TS TARGET T0145 AUTHOR 5035-2079-5263 # Reading MODEL 1 PARENT 1YGE # Loading PARENT structure: 1yge (chain: ) # Number of residues in PARENT structure: 839 # Reading prediction format TS (DONE) # Checking the TS prediction MODEL 1 # IMPORTANT NOTE! Not complete main chain atoms for residue N 5 # !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! # # It is requested that coordinate data be supplied for at least # # all non-hydrogen main chain atoms, i.e. the N, CA, C and O # # atoms of every residue. Specifically, if only CA atoms are # # predicted by the method, predictors are encouraged to build # # the main chain atoms for every residue before submission to # # CASP. If only CA atoms were submitted it would not be possible # # to run most of the analysis software, which would severely # # limit the evaluation of that prediction. # # !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! # # IMPORTANT NOTE! Not complete main chain atoms for residue A 6 # IMPORTANT NOTE! Not complete main chain atoms for residue K 7 # IMPORTANT NOTE! Not complete main chain atoms for residue R 8 # IMPORTANT NOTE! Not complete main chain atoms for residue Q 9 # IMPORTANT NOTE! Not complete main chain atoms for residue S 10 # IMPORTANT NOTE! Not complete main chain atoms for residue D 11 # IMPORTANT NOTE! Not complete main chain atoms for residue R 12 # IMPORTANT NOTE! Not complete main chain atoms for residue F 13 # IMPORTANT NOTE! Not complete main chain atoms for residue Y 14 # IMPORTANT NOTE! Not complete main chain atoms for residue D 15 # IMPORTANT NOTE! Not complete main chain atoms for residue E 16 # IMPORTANT NOTE! Not complete main chain atoms for residue D 17 # IMPORTANT NOTE! Not complete main chain atoms for residue V 18 # IMPORTANT NOTE! Not complete main chain atoms for residue F 19 # IMPORTANT NOTE! Not complete main chain atoms for residue I 20 # IMPORTANT NOTE! Not complete main chain atoms for residue N 21 # IMPORTANT NOTE! Not complete main chain atoms for residue G 22 # IMPORTANT NOTE! Not complete main chain atoms for residue E 23 # IMPORTANT NOTE! Not complete main chain atoms for residue G 24 # IMPORTANT NOTE! Not complete main chain atoms for residue L 25 # IMPORTANT NOTE! Not complete main chain atoms for residue E 26 # IMPORTANT NOTE! Not complete main chain atoms for residue P 27 # IMPORTANT NOTE! Not complete main chain atoms for residue E 28 # IMPORTANT NOTE! Not complete main chain atoms for residue Q 29 # IMPORTANT NOTE! Not complete main chain atoms for residue D 30 # IMPORTANT NOTE! Not complete main chain atoms for residue T 31 # IMPORTANT NOTE! Not complete main chain atoms for residue R 32 # IMPORTANT NOTE! Not complete main chain atoms for residue G 33 # IMPORTANT NOTE! Not complete main chain atoms for residue V 34 # IMPORTANT NOTE! Not complete main chain atoms for residue D 35 # IMPORTANT NOTE! Not complete main chain atoms for residue N 36 # IMPORTANT NOTE! Not complete main chain atoms for residue A 37 # IMPORTANT NOTE! Not complete main chain atoms for residue H 38 # IMPORTANT NOTE! Not complete main chain atoms for residue M 39 # IMPORTANT NOTE! Not complete main chain atoms for residue V 40 # IMPORTANT NOTE! Not complete main chain atoms for residue T 41 # IMPORTANT NOTE! Not complete main chain atoms for residue N 42 # IMPORTANT NOTE! Not complete main chain atoms for residue H 43 # IMPORTANT NOTE! Not complete main chain atoms for residue H 44 # IMPORTANT NOTE! Not complete main chain atoms for residue A 45 # IMPORTANT NOTE! Not complete main chain atoms for residue L 46 # IMPORTANT NOTE! Not complete main chain atoms for residue R 47 # IMPORTANT NOTE! Not complete main chain atoms for residue S 48 # IMPORTANT NOTE! Not complete main chain atoms for residue R 49 # IMPORTANT NOTE! Not complete main chain atoms for residue D 50 # IMPORTANT NOTE! Not complete main chain atoms for residue N 51 # IMPORTANT NOTE! Not complete main chain atoms for residue I 52 # IMPORTANT NOTE! Not complete main chain atoms for residue Y 53 # IMPORTANT NOTE! Not complete main chain atoms for residue E 54 # IMPORTANT NOTE! Not complete main chain atoms for residue Y 55 # IMPORTANT NOTE! Not complete main chain atoms for residue R 56 # IMPORTANT NOTE! Not complete main chain atoms for residue D 57 # IMPORTANT NOTE! Not complete main chain atoms for residue S 58 # IMPORTANT NOTE! Not complete main chain atoms for residue P 59 # IMPORTANT NOTE! Not complete main chain atoms for residue S 60 # IMPORTANT NOTE! Not complete main chain atoms for residue T 61 # IMPORTANT NOTE! Not complete main chain atoms for residue K 62 # IMPORTANT NOTE! Not complete main chain atoms for residue T 63 # IMPORTANT NOTE! Not complete main chain atoms for residue L 64 # IMPORTANT NOTE! Not complete main chain atoms for residue A 65 # IMPORTANT NOTE! Not complete main chain atoms for residue S 66 # IMPORTANT NOTE! Not complete main chain atoms for residue K 67 # IMPORTANT NOTE! Not complete main chain atoms for residue A 68 # IMPORTANT NOTE! Not complete main chain atoms for residue H 69 # IMPORTANT NOTE! Not complete main chain atoms for residue T 70 # IMPORTANT NOTE! Not complete main chain atoms for residue D 71 # IMPORTANT NOTE! Not complete main chain atoms for residue T 72 # IMPORTANT NOTE! Not complete main chain atoms for residue T 73 # IMPORTANT NOTE! Not complete main chain atoms for residue S 74 # IMPORTANT NOTE! Not complete main chain atoms for residue L 75 # IMPORTANT NOTE! Not complete main chain atoms for residue R 76 # IMPORTANT NOTE! Not complete main chain atoms for residue S 77 # IMPORTANT NOTE! Not complete main chain atoms for residue P 78 # IMPORTANT NOTE! Not complete main chain atoms for residue S 79 # IMPORTANT NOTE! Not complete main chain atoms for residue S 80 # IMPORTANT NOTE! Not complete main chain atoms for residue L 81 # IMPORTANT NOTE! Not complete main chain atoms for residue A 82 # IMPORTANT NOTE! Not complete main chain atoms for residue M 83 # IMPORTANT NOTE! Not complete main chain atoms for residue T 84 # IMPORTANT NOTE! Not complete main chain atoms for residue Q 85 # IMPORTANT NOTE! Not complete main chain atoms for residue K 86 # IMPORTANT NOTE! Not complete main chain atoms for residue S 87 # IMPORTANT NOTE! Not complete main chain atoms for residue S 88 # IMPORTANT NOTE! Not complete main chain atoms for residue S 89 # IMPORTANT NOTE! Not complete main chain atoms for residue Q 90 # IMPORTANT NOTE! Not complete main chain atoms for residue A 91 # IMPORTANT NOTE! Not complete main chain atoms for residue S 92 # IMPORTANT NOTE! Not complete main chain atoms for residue L 93 # IMPORTANT NOTE! Not complete main chain atoms for residue K 94 # IMPORTANT NOTE! Not complete main chain atoms for residue S 95 # IMPORTANT NOTE! Not complete main chain atoms for residue G 96 # IMPORTANT NOTE! Not complete main chain atoms for residue I 97 # IMPORTANT NOTE! Not complete main chain atoms for residue S 98 # IMPORTANT NOTE! Not complete main chain atoms for residue L 99 # IMPORTANT NOTE! Not complete main chain atoms for residue K 100 # IMPORTANT NOTE! Not complete main chain atoms for residue E 101 # IMPORTANT NOTE! Not complete main chain atoms for residue T 102 # Checking the TS prediction MODEL 1 (DONE) # MODEL index: 1 # Target name: T0145 # Total number of residues in target: 216 # Total number of residues in model: 98 # Total number of atoms in model: 98 # Number of atoms with 1.0 occupancy: 98 # Number of fragments in model: 1 # Number of METHOD records: 1 # No errors. # Number of Warnings: 98 ################################ # # # SUBMISSION # # # ################################ # # # BEGIN # # # ################################ PFRMAT TS TARGET T0145 AUTHOR 5035-2079-5263 METHOD CAFASP MODEL 1 PARENT 1YGE ATOM 175 CA ASN 5 44.706 57.522 28.148 1.00 1.00 ATOM 176 CA ALA 6 42.945 58.908 25.130 1.00 1.00 ATOM 177 CA LYS 7 43.326 56.430 22.298 1.00 1.00 ATOM 178 CA ARG 8 45.108 57.637 19.147 1.00 1.00 ATOM 179 CA GLN 9 44.785 56.579 15.494 1.00 1.00 ATOM 180 CA SER 10 47.985 54.466 15.469 1.00 1.00 ATOM 181 CA ASP 11 47.301 52.794 18.830 1.00 1.00 ATOM 182 CA ARG 12 46.611 49.050 18.782 1.00 1.00 ATOM 183 CA PHE 13 45.168 48.881 22.288 1.00 1.00 ATOM 184 CA TYR 14 42.170 46.673 23.037 1.00 1.00 ATOM 185 CA ASP 15 40.129 47.348 26.198 1.00 1.00 ATOM 186 CA GLU 16 36.497 47.615 27.420 1.00 1.00 ATOM 187 CA ASP 17 34.143 50.434 28.409 1.00 1.00 ATOM 188 CA VAL 18 30.377 50.856 28.913 1.00 1.00 ATOM 189 CA PHE 19 28.020 52.558 26.462 1.00 1.00 ATOM 190 CA ILE 20 28.322 55.994 28.062 1.00 1.00 ATOM 191 CA ASN 21 29.193 57.700 24.789 1.00 1.00 ATOM 192 CA GLY 22 25.752 57.867 23.140 1.00 1.00 ATOM 193 CA GLU 23 24.228 60.905 24.787 1.00 1.00 ATOM 194 CA GLY 24 25.362 64.491 24.145 1.00 1.00 ATOM 195 CA LEU 25 24.494 66.280 27.433 1.00 1.00 ATOM 196 CA GLU 26 26.897 69.167 26.672 1.00 1.00 ATOM 198 CA PRO 27 21.457 69.687 25.486 1.00 1.00 ATOM 199 CA GLU 28 19.884 67.987 28.526 1.00 1.00 ATOM 200 CA GLN 29 17.397 66.520 26.022 1.00 1.00 ATOM 201 CA ASP 30 20.262 64.536 24.516 1.00 1.00 ATOM 202 CA THR 31 21.265 63.079 27.888 1.00 1.00 ATOM 203 CA ARG 32 20.951 59.259 27.783 1.00 1.00 ATOM 204 CA GLY 33 21.342 56.607 30.506 1.00 1.00 ATOM 205 CA VAL 34 24.697 54.759 30.592 1.00 1.00 ATOM 206 CA ASP 35 24.143 51.221 29.339 1.00 1.00 ATOM 207 CA ASN 36 26.269 48.644 31.080 1.00 1.00 ATOM 208 CA ALA 37 27.657 48.359 34.585 1.00 1.00 ATOM 209 CA HIS 38 24.397 48.472 36.520 1.00 1.00 ATOM 210 CA MET 39 21.539 46.123 37.431 1.00 1.00 ATOM 211 CA VAL 40 19.059 48.658 36.084 1.00 1.00 ATOM 212 CA THR 41 20.863 48.712 32.706 1.00 1.00 ATOM 213 CA ASN 42 23.037 45.634 32.015 1.00 1.00 ATOM 214 CA HIS 43 24.701 45.601 28.563 1.00 1.00 ATOM 215 CA HIS 44 27.680 44.099 26.676 1.00 1.00 ATOM 216 CA ALA 45 30.899 46.172 26.811 1.00 1.00 ATOM 217 CA LEU 46 32.382 48.018 23.833 1.00 1.00 ATOM 218 CA ARG 47 35.888 49.083 22.784 1.00 1.00 ATOM 219 CA SER 48 37.457 51.706 25.044 1.00 1.00 ATOM 220 CA ARG 49 38.169 55.070 23.401 1.00 1.00 ATOM 221 CA ASP 50 39.139 57.172 26.471 1.00 1.00 ATOM 222 CA ASN 51 38.121 60.683 25.324 1.00 1.00 ATOM 223 CA ILE 52 37.226 61.786 28.860 1.00 1.00 ATOM 224 CA TYR 53 34.111 63.187 30.649 1.00 1.00 ATOM 225 CA GLU 54 31.659 65.705 29.266 1.00 1.00 ATOM 226 CA TYR 55 31.595 69.136 30.925 1.00 1.00 ATOM 227 CA ARG 56 28.096 68.602 32.307 1.00 1.00 ATOM 228 CA ASP 57 28.286 64.868 33.112 1.00 1.00 ATOM 229 CA SER 58 31.352 62.968 34.470 1.00 1.00 ATOM 230 CA PRO 59 29.772 59.572 33.653 1.00 1.00 ATOM 231 CA SER 60 29.301 60.433 29.971 1.00 1.00 ATOM 232 CA THR 61 32.240 60.416 27.555 1.00 1.00 ATOM 233 CA LYS 62 32.721 63.651 25.582 1.00 1.00 ATOM 234 CA THR 63 32.126 63.948 21.841 1.00 1.00 ATOM 238 CA LEU 64 35.588 57.227 17.358 1.00 1.00 ATOM 239 CA ALA 65 38.778 55.201 17.792 1.00 1.00 ATOM 240 CA SER 66 39.191 51.474 17.073 1.00 1.00 ATOM 241 CA LYS 67 42.576 49.678 17.293 1.00 1.00 ATOM 242 CA ALA 68 44.370 50.612 14.054 1.00 1.00 ATOM 243 CA HIS 69 44.135 47.353 12.115 1.00 1.00 ATOM 244 CA THR 70 40.424 47.089 12.929 1.00 1.00 ATOM 245 CA ASP 71 39.950 49.937 10.451 1.00 1.00 ATOM 246 CA THR 72 41.571 48.654 7.276 1.00 1.00 ATOM 247 CA THR 73 40.799 50.631 4.132 1.00 1.00 ATOM 248 CA SER 74 39.447 49.628 0.771 1.00 1.00 ATOM 249 CA LEU 75 41.079 49.965 -2.625 1.00 1.00 ATOM 250 CA ARG 76 37.688 51.115 -3.897 1.00 1.00 ATOM 251 CA SER 77 35.927 54.036 -2.233 1.00 1.00 ATOM 252 CA PRO 78 32.490 52.549 -3.024 1.00 1.00 ATOM 253 CA SER 79 33.445 49.637 -0.782 1.00 1.00 ATOM 254 CA SER 80 33.746 51.807 2.339 1.00 1.00 ATOM 255 CA LEU 81 30.068 51.166 3.167 1.00 1.00 ATOM 256 CA ALA 82 30.525 51.830 6.898 1.00 1.00 ATOM 257 CA MET 83 31.170 55.567 6.249 1.00 1.00 ATOM 258 CA THR 84 27.668 55.881 4.752 1.00 1.00 ATOM 259 CA GLN 85 25.834 56.310 8.078 1.00 1.00 ATOM 260 CA LYS 86 27.945 59.322 9.075 1.00 1.00 ATOM 261 CA SER 87 27.370 61.039 5.702 1.00 1.00 ATOM 262 CA SER 88 23.676 60.232 5.814 1.00 1.00 ATOM 266 CA SER 89 22.168 63.998 3.626 1.00 1.00 ATOM 267 CA GLN 90 19.569 64.184 6.400 1.00 1.00 ATOM 268 CA ALA 91 19.848 67.991 6.829 1.00 1.00 ATOM 269 CA SER 92 19.535 68.378 3.023 1.00 1.00 ATOM 270 CA LEU 93 16.311 66.286 2.994 1.00 1.00 ATOM 271 CA LYS 94 14.961 68.337 5.885 1.00 1.00 ATOM 272 CA SER 95 15.465 71.646 4.068 1.00 1.00 ATOM 273 CA GLY 96 13.482 70.368 1.056 1.00 1.00 ATOM 274 CA ILE 97 10.597 69.696 3.461 1.00 1.00 ATOM 275 CA SER 98 11.022 72.927 5.507 1.00 1.00 ATOM 276 CA LEU 99 10.906 74.938 2.290 1.00 1.00 ATOM 277 CA LYS 100 7.868 72.902 1.261 1.00 1.00 ATOM 278 CA GLU 101 9.504 71.910 -2.020 1.00 1.00 ATOM 279 CA THR 102 7.979 68.425 -1.856 1.00 1.00 TER END ################################ # # # END # # # ################################