From mailer@bialko.llnl.gov Fri Jun 28 09:28:08 2002 Date: Fri, 28 Jun 2002 09:28:02 -0700 (PDT) From: Automatic Reply To: karplus@soe.ucsc.edu X-SpamBouncer: 1.4 (10/07/01) X-SBNote: From Admin X-SBNote: FROM_DAEMON/Listserv X-SBPass: No Freemail Filtering X-SBClass: Admin # # Protein Structure Prediction Center, LLNL, Livermore, CA # Verification system Fri Jun 28 09:01:06 PDT 2002 by Adam Zemla # # The PIN number of your submission is: PIN_124751_11309 # (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 T0144 AUTHOR 2491-6940-1261 # Reading MODEL 1 A T 0.540 # ERROR! Check the line NB = 13 in the MODEL section. # Check the SS format description. # Number of Warnings: 0 # Number of Errors: 1 ################################ # # # SUBMISSION # # # ################################ # # # BEGIN # # # ################################ PFRMAT SS TARGET T0144 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 T0144.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 397 METHOD MODEL 1 M C 0.994 S C 0.793 N C 0.667 P C 0.576 K E 0.586 V E 0.940 F E 0.965 F E 0.964 D E 0.854 M E 0.823 A E 0.802 I E 0.688 A T 0.540 G T 0.398 N E 0.486 P E 0.705 A E 0.782 G E 0.782 R E 0.856 I E 0.951 V E 0.974 M E 0.973 E E 0.968 L E 0.867 Y E 0.532 A G 0.351 D T 0.501 T T 0.278 T S 0.432 P H 0.815 R H 0.912 T H 0.957 A H 0.987 E H 0.990 N H 0.980 F H 0.981 R H 0.970 A H 0.947 L H 0.916 C H 0.793 T H 0.438 G S 0.333 E C 0.414 K C 0.355 G C 0.317 V C 0.368 G C 0.536 R T 0.458 S T 0.769 G T 0.425 K C 0.535 P E 0.375 L E 0.347 H C 0.337 Y C 0.554 K T 0.519 G T 0.445 S C 0.545 T C 0.398 F E 0.428 H E 0.453 R E 0.514 V E 0.476 I C 0.389 P T 0.636 N T 0.822 F E 0.394 M E 0.747 C E 0.776 Q E 0.567 G C 0.286 G C 0.324 D C 0.491 F C 0.330 T C 0.319 A C 0.324 G T 0.305 N C 0.317 G C 0.388 T T 0.336 G C 0.316 A C 0.412 E C 0.345 S C 0.324 I T 0.251 Y T 0.403 G C 0.309 A C 0.380 K C 0.342 F C 0.453 A C 0.423 D C 0.336 E T 0.261 N T 0.295 F C 0.322 I C 0.379 K C 0.283 R C 0.330 H C 0.338 T S 0.386 G S 0.492 P T 0.350 G E 0.370 I E 0.763 L E 0.871 S E 0.828 M E 0.804 A E 0.568 N E 0.276 A C 0.442 G C 0.550 A T 0.578 G T 0.556 T C 0.445 N T 0.418 G T 0.342 S C 0.487 Q E 0.732 F E 0.907 F E 0.898 I E 0.886 C E 0.791 T E 0.448 E C 0.380 K C 0.435 T C 0.458 E T 0.315 W T 0.357 L T 0.289 D T 0.452 G T 0.520 K S 0.318 H E 0.727 V E 0.882 V E 0.918 F E 0.877 G E 0.748 K E 0.750 V E 0.680 I E 0.429 E H 0.334 G H 0.427 M H 0.899 N H 0.956 V H 0.973 V H 0.982 R H 0.981 D H 0.974 I H 0.952 E H 0.895 K H 0.786 V H 0.344 G C 0.496 S C 0.858 G C 0.459 S T 0.672 G S 0.561 K C 0.570 T C 0.445 S C 0.557 R E 0.393 P E 0.533 V E 0.863 T E 0.954 I E 0.912 A E 0.710 D E 0.433 C C 0.341 G E 0.490 Q E 0.559 L C 0.870 S C 0.997 END ################################ # # # END # # # ################################ From mailer@bialko.llnl.gov Fri Jun 28 09:28:18 2002 Date: Fri, 28 Jun 2002 09:28:12 -0700 (PDT) From: Automatic Reply To: karplus@soe.ucsc.edu X-SpamBouncer: 1.4 (10/07/01) X-SBNote: From Admin X-SBNote: FROM_DAEMON/Listserv X-SBPass: No Freemail Filtering X-SBClass: Admin # # Protein Structure Prediction Center, LLNL, Livermore, CA # Verification system Fri Jun 28 09:01:22 PDT 2002 by Adam Zemla # # The PIN number of your submission is: PIN_126352_11310 # (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 T0144 AUTHOR 5144-8387-2760 # Reading MODEL 1 P T 0.484 # ERROR! Check the line NB = 4 in the MODEL section. # Check the SS format description. # Number of Warnings: 0 # Number of Errors: 1 ################################ # # # SUBMISSION # # # ################################ # # # BEGIN # # # ################################ PFRMAT SS TARGET T0144 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 T0144.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 397 METHOD MODEL 1 M C 0.837 S C 0.671 N C 0.580 P T 0.484 K E 0.535 V E 0.882 F E 0.900 F E 0.865 D E 0.813 M E 0.666 A E 0.661 I E 0.476 A T 0.581 G T 0.572 N T 0.403 P E 0.435 A E 0.404 G E 0.636 R E 0.887 I E 0.974 V E 0.992 M E 0.989 E E 0.972 L E 0.864 Y E 0.599 A T 0.643 D T 0.661 T T 0.551 T C 0.439 P H 0.497 R H 0.725 T H 0.907 A H 0.970 E H 0.977 N H 0.965 F H 0.987 R H 0.986 A H 0.975 L H 0.954 C H 0.811 T H 0.573 G T 0.434 E C 0.404 K C 0.449 G T 0.374 V T 0.304 G T 0.692 R T 0.830 S T 0.889 G T 0.812 K C 0.422 P E 0.431 L E 0.469 H E 0.351 Y E 0.343 K T 0.393 G T 0.512 S T 0.408 T E 0.647 F E 0.771 H E 0.846 R E 0.865 V E 0.745 I T 0.447 P T 0.815 N T 0.844 F E 0.474 M E 0.707 C E 0.678 Q E 0.499 G C 0.496 G C 0.496 D T 0.509 F T 0.576 T T 0.668 A T 0.707 G T 0.557 N T 0.567 G T 0.601 T T 0.477 G T 0.456 A T 0.431 E C 0.320 S T 0.335 I T 0.531 Y T 0.635 G T 0.709 A T 0.525 K C 0.498 F C 0.492 A C 0.535 D T 0.443 E T 0.521 N T 0.556 F T 0.543 I T 0.415 K T 0.489 R T 0.569 H T 0.537 T T 0.479 G T 0.597 P T 0.548 G T 0.395 I E 0.750 L E 0.813 S E 0.786 M E 0.748 A E 0.632 N E 0.467 A C 0.413 G C 0.432 A T 0.574 G T 0.765 T T 0.893 N T 0.791 G T 0.765 S T 0.384 Q E 0.725 F E 0.915 F E 0.958 I E 0.946 C E 0.919 T E 0.813 E E 0.510 K C 0.441 T T 0.416 E T 0.433 W T 0.436 L T 0.543 D T 0.701 G T 0.744 K T 0.586 H E 0.706 V E 0.928 V E 0.963 F E 0.898 G E 0.822 K E 0.758 V E 0.572 I T 0.533 E T 0.716 G T 0.744 M H 0.427 N H 0.593 V H 0.968 V H 0.989 R H 0.986 D H 0.984 I H 0.983 E H 0.975 K H 0.858 V H 0.529 G C 0.682 S T 0.538 G T 0.779 S T 0.868 G T 0.758 K T 0.499 T C 0.530 S C 0.461 R E 0.456 P E 0.648 V E 0.871 T E 0.943 I E 0.927 A E 0.775 D E 0.479 C C 0.407 G C 0.378 Q C 0.602 L C 0.750 S C 0.978 END ################################ # # # END # # # ################################ From mailer@bialko.llnl.gov Tue Jul 16 19:04:28 2002 Date: Tue, 16 Jul 2002 19:04:23 -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 16 18:37:13 PDT 2002 by Adam Zemla # # The PIN number of your submission is: PIN_487599_12199 # (PIN number is not an ACCESSION CODE) # Thank you for your submission. Your prediction has been accepted with an ACCESSION CODE: T0144SS389_1 Current information on models submitted in prediction T0144SS389 MODEL_INDEX PIN CODE DATE E-mail T0144SS389_1 PIN_487599_12199 1549-8716-6404 07/16/02 18:37:13 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 T0144 MODEL_INDEX PIN CODE DATE E-mail T0144SS389_1 PIN_487599_12199 1549-8716-6404 07/16/02 18:37:13 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 T0144 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: 172 # Number of residues with nonzero confidence: 172 # Number of METHOD records: 46 # No errors. ################################ # # # SUBMISSION # # # ################################ # # # BEGIN # # # ################################ PFRMAT SS TARGET T0144 AUTHOR 1549-8716-6404 METHOD CAFASP METHOD samt02_dssp_ehl METHOD This file is the result of combining several RDB files, specifically METHOD preds/T0144.t2k.dssp-ebghstl.rdb (weight 1.53986) METHOD preds/T0144.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/T0144.t2k.dssp-ebghstl.rdb METHOD ============================================ METHOD TARGET T0144 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 T0144.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 396 METHOD METHOD ============================================ METHOD Comments from preds/T0144.t2k.stride-ebghtl.rdb METHOD ============================================ METHOD TARGET T0144 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 T0144.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 396 METHOD METHOD ============================================ MODEL 1 M C 0.97 S C 0.82 N C 0.92 P C 0.84 K E 0.57 V E 0.91 F E 0.92 F E 0.91 D E 0.82 M E 0.75 A E 0.74 I E 0.60 A C 0.74 G C 0.78 N C 0.55 P E 0.62 A E 0.61 G E 0.71 R E 0.86 I E 0.94 V E 0.96 M E 0.96 E E 0.95 L E 0.86 Y E 0.57 A C 0.61 D C 0.71 T C 0.68 T C 0.83 P H 0.68 R H 0.83 T H 0.92 A H 0.96 E H 0.96 N H 0.95 F H 0.96 R H 0.96 A H 0.94 L H 0.92 C H 0.79 T H 0.51 G C 0.80 E C 0.79 K C 0.70 G C 0.70 V C 0.63 G C 0.79 R C 0.86 S C 0.92 G C 0.90 K C 0.70 P E 0.55 L C 0.53 H C 0.67 Y C 0.71 K C 0.74 G C 0.77 S C 0.70 T E 0.49 F E 0.59 H E 0.63 R E 0.66 V E 0.61 I C 0.54 P C 0.86 N C 0.90 F C 0.49 M E 0.77 C E 0.76 Q E 0.56 G C 0.72 G C 0.80 D C 0.83 F C 0.82 T C 0.80 A C 0.81 G C 0.83 N C 0.81 G C 0.87 T C 0.84 G C 0.86 A C 0.81 E C 0.65 S C 0.58 I C 0.59 Y C 0.71 G C 0.79 A C 0.75 K C 0.65 F C 0.69 A C 0.75 D C 0.70 E C 0.65 N C 0.66 F C 0.66 I C 0.65 K C 0.64 R C 0.73 H C 0.77 T C 0.84 G C 0.89 P C 0.84 G C 0.57 I E 0.77 L E 0.84 S E 0.81 M E 0.78 A E 0.60 N C 0.57 A C 0.73 G C 0.88 A C 0.89 G C 0.89 T C 0.87 N C 0.86 G C 0.81 S C 0.63 Q E 0.74 F E 0.90 F E 0.91 I E 0.91 C E 0.84 T E 0.61 E C 0.64 K C 0.81 T C 0.79 E C 0.68 W C 0.63 L C 0.71 D C 0.87 G C 0.91 K C 0.83 H E 0.73 V E 0.89 V E 0.93 F E 0.87 G E 0.77 K E 0.76 V E 0.64 I C 0.46 E C 0.64 G C 0.65 M H 0.69 N H 0.78 V H 0.95 V H 0.96 R H 0.96 D H 0.96 I H 0.95 E H 0.92 K H 0.81 V C 0.54 G C 0.87 S C 0.89 G C 0.90 S C 0.93 G C 0.94 K C 0.84 T C 0.61 S C 0.67 R C 0.56 P E 0.58 V E 0.85 T E 0.93 I E 0.91 A E 0.74 D C 0.52 C C 0.67 G C 0.58 Q C 0.57 L C 0.86 S C 0.98 END ################################ # # # END # # # ################################ From mailer@bialko.llnl.gov Thu Jul 25 11:25:50 2002 Date: Thu, 25 Jul 2002 11:25:44 -0700 (PDT) From: Automatic Reply To: karplus@soe.ucsc.edu Subject: T0144 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 10:58:26 PDT 2002 by Adam Zemla # # The PIN number of your submission is: PIN_709263_15172 # (PIN number is not an ACCESSION CODE) # Thank you for your submission. Your prediction has been accepted with an ACCESSION CODE: T0144TS189_1 Current information on models submitted in prediction T0144TS189 MODEL_INDEX PIN CODE DATE E-mail T0144TS189_1 PIN_709263_15172 5035-2079-5263 07/25/02 10:58:26 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 T0144 MODEL_INDEX PIN CODE DATE E-mail T0144TS189_1 PIN_709263_15172 5035-2079-5263 07/25/02 10:58:26 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 T0144 AUTHOR 5035-2079-5263 # Reading MODEL 1 PARENT 1AWQ_A # Loading PARENT structure: 1awq (chain: A) # Number of residues in PARENT structure: 164 # Reading prediction format TS (DONE) # Checking the TS prediction MODEL 1 # IMPORTANT NOTE! Not complete main chain atoms for residue S 2 # !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! # # 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 N 3 # IMPORTANT NOTE! Not complete main chain atoms for residue P 4 # IMPORTANT NOTE! Not complete main chain atoms for residue K 5 # IMPORTANT NOTE! Not complete main chain atoms for residue V 6 # IMPORTANT NOTE! Not complete main chain atoms for residue F 7 # IMPORTANT NOTE! Not complete main chain atoms for residue F 8 # IMPORTANT NOTE! Not complete main chain atoms for residue D 9 # IMPORTANT NOTE! Not complete main chain atoms for residue M 10 # IMPORTANT NOTE! Not complete main chain atoms for residue A 11 # IMPORTANT NOTE! Not complete main chain atoms for residue I 12 # IMPORTANT NOTE! Not complete main chain atoms for residue A 13 # IMPORTANT NOTE! Not complete main chain atoms for residue G 14 # IMPORTANT NOTE! Not complete main chain atoms for residue N 15 # IMPORTANT NOTE! Not complete main chain atoms for residue P 16 # IMPORTANT NOTE! Not complete main chain atoms for residue A 17 # IMPORTANT NOTE! Not complete main chain atoms for residue G 18 # IMPORTANT NOTE! Not complete main chain atoms for residue R 19 # IMPORTANT NOTE! Not complete main chain atoms for residue I 20 # IMPORTANT NOTE! Not complete main chain atoms for residue V 21 # IMPORTANT NOTE! Not complete main chain atoms for residue M 22 # IMPORTANT NOTE! Not complete main chain atoms for residue E 23 # IMPORTANT NOTE! Not complete main chain atoms for residue L 24 # IMPORTANT NOTE! Not complete main chain atoms for residue Y 25 # IMPORTANT NOTE! Not complete main chain atoms for residue A 26 # IMPORTANT NOTE! Not complete main chain atoms for residue D 27 # IMPORTANT NOTE! Not complete main chain atoms for residue T 28 # IMPORTANT NOTE! Not complete main chain atoms for residue T 29 # IMPORTANT NOTE! Not complete main chain atoms for residue P 30 # IMPORTANT NOTE! Not complete main chain atoms for residue R 31 # IMPORTANT NOTE! Not complete main chain atoms for residue T 32 # IMPORTANT NOTE! Not complete main chain atoms for residue A 33 # IMPORTANT NOTE! Not complete main chain atoms for residue E 34 # IMPORTANT NOTE! Not complete main chain atoms for residue N 35 # IMPORTANT NOTE! Not complete main chain atoms for residue F 36 # IMPORTANT NOTE! Not complete main chain atoms for residue R 37 # IMPORTANT NOTE! Not complete main chain atoms for residue A 38 # IMPORTANT NOTE! Not complete main chain atoms for residue L 39 # IMPORTANT NOTE! Not complete main chain atoms for residue C 40 # IMPORTANT NOTE! Not complete main chain atoms for residue T 41 # IMPORTANT NOTE! Not complete main chain atoms for residue G 42 # IMPORTANT NOTE! Not complete main chain atoms for residue E 43 # IMPORTANT NOTE! Not complete main chain atoms for residue K 44 # IMPORTANT NOTE! Not complete main chain atoms for residue G 45 # IMPORTANT NOTE! Not complete main chain atoms for residue V 46 # IMPORTANT NOTE! Not complete main chain atoms for residue G 47 # IMPORTANT NOTE! Not complete main chain atoms for residue Y 55 # IMPORTANT NOTE! Not complete main chain atoms for residue K 56 # IMPORTANT NOTE! Not complete main chain atoms for residue G 57 # IMPORTANT NOTE! Not complete main chain atoms for residue S 58 # IMPORTANT NOTE! Not complete main chain atoms for residue T 59 # IMPORTANT NOTE! Not complete main chain atoms for residue F 60 # IMPORTANT NOTE! Not complete main chain atoms for residue H 61 # IMPORTANT NOTE! Not complete main chain atoms for residue R 62 # IMPORTANT NOTE! Not complete main chain atoms for residue V 63 # IMPORTANT NOTE! Not complete main chain atoms for residue I 64 # IMPORTANT NOTE! Not complete main chain atoms for residue P 65 # IMPORTANT NOTE! Not complete main chain atoms for residue N 66 # IMPORTANT NOTE! Not complete main chain atoms for residue F 67 # IMPORTANT NOTE! Not complete main chain atoms for residue M 68 # IMPORTANT NOTE! Not complete main chain atoms for residue C 69 # IMPORTANT NOTE! Not complete main chain atoms for residue Q 70 # IMPORTANT NOTE! Not complete main chain atoms for residue G 71 # IMPORTANT NOTE! Not complete main chain atoms for residue G 72 # IMPORTANT NOTE! Not complete main chain atoms for residue D 73 # IMPORTANT NOTE! Not complete main chain atoms for residue F 74 # IMPORTANT NOTE! Not complete main chain atoms for residue T 75 # IMPORTANT NOTE! Not complete main chain atoms for residue A 76 # IMPORTANT NOTE! Not complete main chain atoms for residue G 77 # IMPORTANT NOTE! Not complete main chain atoms for residue N 78 # IMPORTANT NOTE! Not complete main chain atoms for residue G 79 # IMPORTANT NOTE! Not complete main chain atoms for residue T 80 # IMPORTANT NOTE! Not complete main chain atoms for residue G 81 # IMPORTANT NOTE! Not complete main chain atoms for residue A 82 # IMPORTANT NOTE! Not complete main chain atoms for residue E 83 # IMPORTANT NOTE! Not complete main chain atoms for residue S 84 # IMPORTANT NOTE! Not complete main chain atoms for residue I 85 # IMPORTANT NOTE! Not complete main chain atoms for residue Y 86 # IMPORTANT NOTE! Not complete main chain atoms for residue G 87 # IMPORTANT NOTE! Not complete main chain atoms for residue A 88 # IMPORTANT NOTE! Not complete main chain atoms for residue K 89 # IMPORTANT NOTE! Not complete main chain atoms for residue F 90 # IMPORTANT NOTE! Not complete main chain atoms for residue A 91 # IMPORTANT NOTE! Not complete main chain atoms for residue D 92 # IMPORTANT NOTE! Not complete main chain atoms for residue E 93 # IMPORTANT NOTE! Not complete main chain atoms for residue N 94 # IMPORTANT NOTE! Not complete main chain atoms for residue F 95 # IMPORTANT NOTE! Not complete main chain atoms for residue I 96 # IMPORTANT NOTE! Not complete main chain atoms for residue K 97 # IMPORTANT NOTE! Not complete main chain atoms for residue R 98 # IMPORTANT NOTE! Not complete main chain atoms for residue H 99 # IMPORTANT NOTE! Not complete main chain atoms for residue T 100 # IMPORTANT NOTE! Not complete main chain atoms for residue G 101 # IMPORTANT NOTE! Not complete main chain atoms for residue P 102 # IMPORTANT NOTE! Not complete main chain atoms for residue G 103 # IMPORTANT NOTE! Not complete main chain atoms for residue I 104 # IMPORTANT NOTE! Not complete main chain atoms for residue L 105 # IMPORTANT NOTE! Not complete main chain atoms for residue S 106 # IMPORTANT NOTE! Not complete main chain atoms for residue M 107 # IMPORTANT NOTE! Not complete main chain atoms for residue A 108 # IMPORTANT NOTE! Not complete main chain atoms for residue N 109 # IMPORTANT NOTE! Not complete main chain atoms for residue A 110 # IMPORTANT NOTE! Not complete main chain atoms for residue G 111 # IMPORTANT NOTE! Not complete main chain atoms for residue A 112 # IMPORTANT NOTE! Not complete main chain atoms for residue G 113 # IMPORTANT NOTE! Not complete main chain atoms for residue T 114 # IMPORTANT NOTE! Not complete main chain atoms for residue N 115 # IMPORTANT NOTE! Not complete main chain atoms for residue G 116 # IMPORTANT NOTE! Not complete main chain atoms for residue S 117 # IMPORTANT NOTE! Not complete main chain atoms for residue Q 118 # IMPORTANT NOTE! Not complete main chain atoms for residue F 119 # IMPORTANT NOTE! Not complete main chain atoms for residue F 120 # IMPORTANT NOTE! Not complete main chain atoms for residue I 121 # IMPORTANT NOTE! Not complete main chain atoms for residue C 122 # IMPORTANT NOTE! Not complete main chain atoms for residue T 123 # IMPORTANT NOTE! Not complete main chain atoms for residue E 124 # IMPORTANT NOTE! Not complete main chain atoms for residue K 125 # IMPORTANT NOTE! Not complete main chain atoms for residue T 126 # IMPORTANT NOTE! Not complete main chain atoms for residue E 127 # IMPORTANT NOTE! Not complete main chain atoms for residue W 128 # IMPORTANT NOTE! Not complete main chain atoms for residue L 129 # IMPORTANT NOTE! Not complete main chain atoms for residue D 130 # IMPORTANT NOTE! Not complete main chain atoms for residue G 131 # IMPORTANT NOTE! Not complete main chain atoms for residue K 132 # IMPORTANT NOTE! Not complete main chain atoms for residue H 133 # IMPORTANT NOTE! Not complete main chain atoms for residue V 134 # IMPORTANT NOTE! Not complete main chain atoms for residue V 135 # IMPORTANT NOTE! Not complete main chain atoms for residue F 136 # IMPORTANT NOTE! Not complete main chain atoms for residue G 137 # IMPORTANT NOTE! Not complete main chain atoms for residue K 138 # IMPORTANT NOTE! Not complete main chain atoms for residue V 139 # IMPORTANT NOTE! Not complete main chain atoms for residue I 140 # IMPORTANT NOTE! Not complete main chain atoms for residue E 141 # IMPORTANT NOTE! Not complete main chain atoms for residue G 142 # IMPORTANT NOTE! Not complete main chain atoms for residue M 143 # IMPORTANT NOTE! Not complete main chain atoms for residue N 144 # IMPORTANT NOTE! Not complete main chain atoms for residue V 145 # IMPORTANT NOTE! Not complete main chain atoms for residue V 146 # IMPORTANT NOTE! Not complete main chain atoms for residue R 147 # IMPORTANT NOTE! Not complete main chain atoms for residue D 148 # IMPORTANT NOTE! Not complete main chain atoms for residue I 149 # IMPORTANT NOTE! Not complete main chain atoms for residue E 150 # IMPORTANT NOTE! Not complete main chain atoms for residue K 151 # IMPORTANT NOTE! Not complete main chain atoms for residue V 152 # IMPORTANT NOTE! Not complete main chain atoms for residue G 153 # IMPORTANT NOTE! Not complete main chain atoms for residue S 154 # IMPORTANT NOTE! Not complete main chain atoms for residue G 155 # IMPORTANT NOTE! Not complete main chain atoms for residue S 156 # IMPORTANT NOTE! Not complete main chain atoms for residue G 157 # IMPORTANT NOTE! Not complete main chain atoms for residue K 158 # IMPORTANT NOTE! Not complete main chain atoms for residue T 159 # IMPORTANT NOTE! Not complete main chain atoms for residue S 160 # IMPORTANT NOTE! Not complete main chain atoms for residue R 161 # IMPORTANT NOTE! Not complete main chain atoms for residue P 162 # IMPORTANT NOTE! Not complete main chain atoms for residue V 163 # IMPORTANT NOTE! Not complete main chain atoms for residue T 164 # IMPORTANT NOTE! Not complete main chain atoms for residue I 165 # IMPORTANT NOTE! Not complete main chain atoms for residue A 166 # IMPORTANT NOTE! Not complete main chain atoms for residue D 167 # IMPORTANT NOTE! Not complete main chain atoms for residue C 168 # IMPORTANT NOTE! Not complete main chain atoms for residue G 169 # IMPORTANT NOTE! Not complete main chain atoms for residue Q 170 # IMPORTANT NOTE! Not complete main chain atoms for residue L 171 # Checking the TS prediction MODEL 1 (DONE) # MODEL index: 1 # Target name: T0144 # Total number of residues in target: 172 # Total number of residues in model: 163 # Total number of atoms in model: 163 # Number of atoms with 1.0 occupancy: 163 # Number of fragments in model: 1 # Number of METHOD records: 1 # No errors. # Number of Warnings: 163 ################################ # # # SUBMISSION # # # ################################ # # # BEGIN # # # ################################ PFRMAT TS TARGET T0144 AUTHOR 5035-2079-5263 METHOD CAFASP MODEL 1 PARENT 1AWQ_A ATOM 1002 CA SER 2 38.015 34.086 14.074 1.00 1.00 ATOM 1003 CA ASN 3 40.440 33.800 11.103 1.00 1.00 ATOM 1004 CA PRO 4 42.081 30.362 11.314 1.00 1.00 ATOM 1005 CA LYS 5 45.774 30.086 12.033 1.00 1.00 ATOM 1006 CA VAL 6 47.577 26.967 10.837 1.00 1.00 ATOM 1007 CA PHE 7 51.249 26.087 10.505 1.00 1.00 ATOM 1008 CA PHE 8 53.907 24.089 8.694 1.00 1.00 ATOM 1009 CA ASP 9 57.008 22.617 10.353 1.00 1.00 ATOM 1010 CA MET 10 59.551 22.674 7.540 1.00 1.00 ATOM 1011 CA ALA 11 62.568 20.364 7.236 1.00 1.00 ATOM 1012 CA ILE 12 65.509 20.298 4.801 1.00 1.00 ATOM 1013 CA ALA 13 66.309 16.628 4.045 1.00 1.00 ATOM 1014 CA GLY 14 64.644 15.182 7.153 1.00 1.00 ATOM 1015 CA ASN 15 66.431 17.681 9.422 1.00 1.00 ATOM 1016 CA PRO 16 63.870 20.122 10.988 1.00 1.00 ATOM 1017 CA ALA 17 64.287 23.667 9.617 1.00 1.00 ATOM 1018 CA GLY 18 61.595 25.692 11.367 1.00 1.00 ATOM 1019 CA ARG 19 57.912 26.579 11.717 1.00 1.00 ATOM 1020 CA ILE 20 55.835 28.722 9.393 1.00 1.00 ATOM 1021 CA VAL 21 52.343 29.788 10.451 1.00 1.00 ATOM 1022 CA MET 22 49.619 31.397 8.346 1.00 1.00 ATOM 1023 CA GLU 23 46.447 33.359 8.863 1.00 1.00 ATOM 1024 CA LEU 24 43.650 32.127 6.583 1.00 1.00 ATOM 1025 CA TYR 25 41.106 34.708 5.485 1.00 1.00 ATOM 1026 CA ALA 26 37.979 32.512 5.902 1.00 1.00 ATOM 1027 CA ASP 27 35.967 35.713 6.232 1.00 1.00 ATOM 1028 CA THR 28 36.739 36.705 2.620 1.00 1.00 ATOM 1029 CA THR 29 37.659 33.356 1.054 1.00 1.00 ATOM 1030 CA PRO 30 35.785 30.642 3.120 1.00 1.00 ATOM 1031 CA ARG 31 35.752 27.574 0.851 1.00 1.00 ATOM 1032 CA THR 32 39.361 28.272 -0.149 1.00 1.00 ATOM 1033 CA ALA 33 40.463 28.997 3.433 1.00 1.00 ATOM 1034 CA GLU 34 38.561 26.030 4.934 1.00 1.00 ATOM 1035 CA ASN 35 40.112 23.903 2.199 1.00 1.00 ATOM 1036 CA PHE 36 43.693 24.826 3.194 1.00 1.00 ATOM 1037 CA ARG 37 42.800 24.601 6.919 1.00 1.00 ATOM 1038 CA ALA 38 41.330 21.102 6.594 1.00 1.00 ATOM 1039 CA LEU 39 44.351 19.936 4.565 1.00 1.00 ATOM 1040 CA CYS 40 46.906 21.415 6.976 1.00 1.00 ATOM 1041 CA THR 41 45.450 19.460 9.881 1.00 1.00 ATOM 1042 CA GLY 42 44.544 16.328 7.969 1.00 1.00 ATOM 1043 CA GLU 43 40.814 16.250 8.765 1.00 1.00 ATOM 1044 CA LYS 44 40.283 13.697 5.987 1.00 1.00 ATOM 1045 CA GLY 45 43.215 11.283 5.776 1.00 1.00 ATOM 1046 CA VAL 46 45.278 12.908 3.024 1.00 1.00 ATOM 1047 CA GLY 47 46.538 16.492 3.386 1.00 1.00 ATOM 1048 CA TYR 55 49.773 18.447 3.464 1.00 1.00 ATOM 1049 CA LYS 56 51.532 16.235 6.028 1.00 1.00 ATOM 1050 CA GLY 57 54.561 14.539 4.505 1.00 1.00 ATOM 1051 CA SER 58 54.140 16.408 1.190 1.00 1.00 ATOM 1052 CA THR 59 56.890 18.678 -0.165 1.00 1.00 ATOM 1053 CA PHE 60 57.618 21.885 -2.017 1.00 1.00 ATOM 1054 CA HIS 61 58.250 20.512 -5.525 1.00 1.00 ATOM 1055 CA ARG 62 58.565 23.960 -7.055 1.00 1.00 ATOM 1056 CA VAL 63 60.707 26.720 -5.496 1.00 1.00 ATOM 1057 CA ILE 64 61.850 29.821 -7.371 1.00 1.00 ATOM 1058 CA PRO 65 63.960 32.348 -5.396 1.00 1.00 ATOM 1059 CA ASN 66 62.536 35.865 -5.515 1.00 1.00 ATOM 1060 CA PHE 67 59.206 34.475 -6.687 1.00 1.00 ATOM 1061 CA MET 68 57.576 31.701 -4.625 1.00 1.00 ATOM 1062 CA CYS 69 57.582 28.261 -2.967 1.00 1.00 ATOM 1063 CA GLN 70 54.879 25.947 -4.293 1.00 1.00 ATOM 1064 CA GLY 71 53.585 22.850 -2.512 1.00 1.00 ATOM 1065 CA GLY 72 50.256 21.131 -1.926 1.00 1.00 ATOM 1066 CA ASP 73 50.538 18.262 -4.406 1.00 1.00 ATOM 1067 CA PHE 74 50.317 15.460 -1.875 1.00 1.00 ATOM 1068 CA THR 75 49.155 12.843 -4.434 1.00 1.00 ATOM 1069 CA ALA 76 51.693 13.343 -7.274 1.00 1.00 ATOM 1070 CA GLY 77 54.411 15.495 -5.650 1.00 1.00 ATOM 1071 CA ASN 78 55.104 17.159 -9.016 1.00 1.00 ATOM 1072 CA GLY 79 52.279 19.612 -9.726 1.00 1.00 ATOM 1073 CA THR 80 50.059 17.329 -11.780 1.00 1.00 ATOM 1074 CA GLY 81 47.259 16.557 -9.384 1.00 1.00 ATOM 1075 CA ALA 82 46.783 16.865 -5.657 1.00 1.00 ATOM 1076 CA GLU 83 43.183 17.301 -4.527 1.00 1.00 ATOM 1077 CA SER 84 40.960 19.537 -2.404 1.00 1.00 ATOM 1078 CA ILE 85 38.423 18.352 0.196 1.00 1.00 ATOM 1079 CA TYR 86 35.582 18.491 -2.352 1.00 1.00 ATOM 1080 CA GLY 87 36.580 15.514 -4.481 1.00 1.00 ATOM 1081 CA ALA 88 39.090 16.969 -6.951 1.00 1.00 ATOM 1082 CA LYS 89 39.011 20.698 -7.808 1.00 1.00 ATOM 1083 CA PHE 90 36.790 23.728 -7.216 1.00 1.00 ATOM 1084 CA ALA 91 36.170 27.165 -8.754 1.00 1.00 ATOM 1085 CA ASP 92 37.788 30.507 -7.924 1.00 1.00 ATOM 1086 CA GLU 93 36.161 31.997 -4.835 1.00 1.00 ATOM 1087 CA ASN 94 37.095 35.566 -5.838 1.00 1.00 ATOM 1088 CA PHE 95 40.059 37.921 -6.308 1.00 1.00 ATOM 1089 CA ILE 96 39.444 40.496 -3.573 1.00 1.00 ATOM 1090 CA LYS 97 42.919 39.939 -2.043 1.00 1.00 ATOM 1091 CA ARG 98 46.100 40.782 -3.976 1.00 1.00 ATOM 1092 CA HIS 99 49.710 39.612 -4.137 1.00 1.00 ATOM 1093 CA THR 100 51.072 42.548 -2.145 1.00 1.00 ATOM 1094 CA GLY 101 54.327 40.972 -1.053 1.00 1.00 ATOM 1095 CA PRO 102 56.273 38.145 0.590 1.00 1.00 ATOM 1096 CA GLY 103 54.356 35.819 2.910 1.00 1.00 ATOM 1097 CA ILE 104 51.262 35.949 0.752 1.00 1.00 ATOM 1098 CA LEU 105 49.572 32.588 0.514 1.00 1.00 ATOM 1099 CA SER 106 47.883 31.956 -2.818 1.00 1.00 ATOM 1100 CA MET 107 46.276 29.071 -4.645 1.00 1.00 ATOM 1101 CA ALA 108 48.384 27.431 -7.412 1.00 1.00 ATOM 1102 CA ASN 109 45.954 26.583 -10.209 1.00 1.00 ATOM 1103 CA ALA 110 46.101 25.281 -13.803 1.00 1.00 ATOM 1104 CA GLY 111 43.793 27.702 -15.547 1.00 1.00 ATOM 1105 CA ALA 112 40.706 29.538 -14.173 1.00 1.00 ATOM 1106 CA GLY 113 38.491 27.681 -11.706 1.00 1.00 ATOM 1107 CA THR 114 40.777 24.659 -11.036 1.00 1.00 ATOM 1108 CA ASN 115 41.816 25.209 -7.396 1.00 1.00 ATOM 1109 CA GLY 116 42.718 21.883 -5.837 1.00 1.00 ATOM 1110 CA SER 117 45.163 21.444 -2.964 1.00 1.00 ATOM 1111 CA GLN 118 48.217 23.185 -4.451 1.00 1.00 ATOM 1112 CA PHE 119 49.359 26.572 -3.213 1.00 1.00 ATOM 1113 CA PHE 120 52.324 28.851 -3.176 1.00 1.00 ATOM 1114 CA ILE 121 53.930 31.169 -0.607 1.00 1.00 ATOM 1115 CA CYS 122 55.139 34.449 -2.084 1.00 1.00 ATOM 1116 CA THR 123 58.619 35.757 -1.401 1.00 1.00 ATOM 1117 CA GLU 124 58.086 39.004 -3.313 1.00 1.00 ATOM 1118 CA LYS 125 55.339 41.203 -4.648 1.00 1.00 ATOM 1119 CA THR 126 53.702 39.273 -7.506 1.00 1.00 ATOM 1120 CA GLU 127 50.890 41.596 -8.658 1.00 1.00 ATOM 1121 CA TRP 128 50.874 40.014 -12.134 1.00 1.00 ATOM 1122 CA LEU 129 49.157 37.009 -10.529 1.00 1.00 ATOM 1123 CA ASP 130 46.271 39.258 -9.290 1.00 1.00 ATOM 1124 CA GLY 131 43.045 38.042 -10.911 1.00 1.00 ATOM 1125 CA LYS 132 44.612 34.729 -11.922 1.00 1.00 ATOM 1126 CA HIS 133 45.390 33.259 -8.481 1.00 1.00 ATOM 1127 CA VAL 134 43.130 33.405 -5.394 1.00 1.00 ATOM 1128 CA VAL 135 44.975 34.985 -2.435 1.00 1.00 ATOM 1129 CA PHE 136 43.551 33.376 0.713 1.00 1.00 ATOM 1130 CA GLY 137 46.115 33.660 3.487 1.00 1.00 ATOM 1131 CA LYS 138 49.484 34.994 4.623 1.00 1.00 ATOM 1132 CA VAL 139 52.466 33.953 6.778 1.00 1.00 ATOM 1133 CA ILE 140 52.134 35.328 10.340 1.00 1.00 ATOM 1134 CA GLU 141 55.456 34.063 11.607 1.00 1.00 ATOM 1135 CA GLY 142 58.301 32.124 10.043 1.00 1.00 ATOM 1136 CA MET 143 58.988 34.249 6.974 1.00 1.00 ATOM 1137 CA ASN 144 62.680 33.543 7.705 1.00 1.00 ATOM 1138 CA VAL 145 62.044 29.799 7.433 1.00 1.00 ATOM 1139 CA VAL 146 60.274 30.254 4.084 1.00 1.00 ATOM 1140 CA ARG 147 63.298 32.357 3.072 1.00 1.00 ATOM 1141 CA ASP 148 65.769 29.725 4.279 1.00 1.00 ATOM 1142 CA ILE 149 64.158 26.925 2.243 1.00 1.00 ATOM 1143 CA GLU 150 63.969 29.333 -0.719 1.00 1.00 ATOM 1144 CA LYS 151 67.766 29.152 -1.171 1.00 1.00 ATOM 1145 CA VAL 152 67.305 25.398 -1.715 1.00 1.00 ATOM 1146 CA GLY 153 65.332 26.155 -4.867 1.00 1.00 ATOM 1147 CA SER 154 66.308 27.187 -8.400 1.00 1.00 ATOM 1148 CA GLY 155 65.304 28.896 -11.659 1.00 1.00 ATOM 1149 CA SER 156 63.008 26.128 -12.946 1.00 1.00 ATOM 1150 CA GLY 157 61.703 25.350 -9.457 1.00 1.00 ATOM 1151 CA LYS 158 63.813 22.230 -8.942 1.00 1.00 ATOM 1152 CA THR 159 64.774 21.866 -5.293 1.00 1.00 ATOM 1153 CA SER 160 68.473 21.212 -4.528 1.00 1.00 ATOM 1154 CA ARG 161 67.363 19.591 -1.253 1.00 1.00 ATOM 1155 CA PRO 162 64.148 17.797 -0.165 1.00 1.00 ATOM 1156 CA VAL 163 62.012 20.485 1.564 1.00 1.00 ATOM 1157 CA THR 164 59.065 18.803 3.359 1.00 1.00 ATOM 1158 CA ILE 165 56.158 19.765 5.626 1.00 1.00 ATOM 1159 CA ALA 166 57.498 17.626 8.507 1.00 1.00 ATOM 1160 CA ASP 167 54.302 18.440 10.456 1.00 1.00 ATOM 1161 CA CYS 168 51.182 20.691 10.303 1.00 1.00 ATOM 1162 CA GLY 169 47.865 21.688 11.930 1.00 1.00 ATOM 1163 CA GLN 170 45.618 24.389 13.453 1.00 1.00 ATOM 1164 CA LEU 171 46.651 26.654 16.369 1.00 1.00 TER END ################################ # # # END # # # ################################