From mailer@bialko.llnl.gov Mon Jun 24 08:44:39 2002 Date: Mon, 24 Jun 2002 08:44:33 -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 Mon Jun 24 08:18:02 PDT 2002 by Adam Zemla # # The PIN number of your submission is: PIN_294631_10876 # (PIN number is not an ACCESSION CODE) # Thank you for your submission. Your prediction has been accepted with an ACCESSION CODE: T0139SS007_1 Current information on models submitted in prediction T0139SS007 MODEL_INDEX PIN CODE DATE E-mail T0139SS007_1 PIN_294631_10876 6269-7633-6117 06/24/02 08:18:02 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 T0139 MODEL_INDEX PIN CODE DATE E-mail T0139SS007_1 PIN_294631_10876 6269-7633-6117 06/24/02 08:18:02 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 T0139 AUTHOR 6269-7633-6117 # 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: 83 # Number of residues with nonzero confidence: 83 # Number of METHOD records: 42 # No errors. ################################ # # # SUBMISSION # # # ################################ # # # BEGIN # # # ################################ PFRMAT SS TARGET T0139 AUTHOR 6269-7633-6117 METHOD CAFASP METHOD samt99 METHOD This prediction was derived from the following methods METHOD by averaging the corresponding probabilities: METHOD Method 0: METHOD TARGET seed-seqs-26394.a2m(1) METHOD Using neural net overrep-2500-IDaa13-5-9-7-10-5-9-11-ehl2-seeded2-stride-trained.net METHOD This is a 4-layer network, with METHOD window units METHOD 5 9 METHOD 7 10 METHOD 5 9 METHOD 11 3 (1 EHL2 ) METHOD The input amino acid frequencies were determined from METHOD alignment /var/tmp/hmm-target99-work-3341//target-align-3341.a2m METHOD with weighted counts, using EntropyWeight(1.4 bits/column, 10) METHOD The weighting was determined by the posterior distribution METHOD after regularizing with /projects/compbio/lib/recode3.20comp. METHOD Counts were regularized to probabilities using METHOD /projects/compbio/lib/recode3.20comp METHOD Total sequence weight for alignment was 2.90653 METHOD METHOD CHAIN 1 METHOD Method 1: METHOD Prediction using SAM HMM nearest-neighbor METHOD sequence: seed-seqs-26394.a2m(1) METHOD model_file: /projects/compbio/tmp/sam-nn-tmp.cc75.9792/model.mod METHOD database_files: /projects/compbio/programs/hmm-server-2.0/src/pcc/data/overrep-2260.verify.mixed.seq /projects/compbio/programs/hmm-server-2.0/src/pcc/data/overrep-2260.verify.mixed.2d METHOD scoring_mode: local METHOD null_model: reverse METHOD scoring_algorithm: EM METHOD adjust_score: 2 METHOD date: Wed Jun 19 19:30:04 2002 METHOD Method 2: METHOD ###begin 0 METHOD METHOD Protein secondary structure prediction by universal HMM METHOD HMM file: /projects/compbio/programs/hmm-server-2.0/src/pcc/scripts/gdac.test.initreest.38state.abb.isites.gd.updated.ghmm-128reest-1-128-105-0.07gd METHOD Alignment file: /var/tmp/hmm-target99-work-3341//target-align-3341.a2m METHOD METHOD guide seq name: seed-seqs-26394.a2m(1), 83 bases, 4A1768DD checksum. METHOD ###end 0 MODEL 1 T C 0.65 G C 0.672 I C 0.624 S C 0.643 R H 0.43 E H 0.473 T H 0.503 S H 0.548 S H 0.598 D H 0.664 V H 0.731 A H 0.736 L H 0.745 A H 0.766 S H 0.764 H H 0.76 I H 0.735 L H 0.741 T H 0.735 A H 0.729 L H 0.715 R H 0.666 E H 0.599 K C 0.488 Q C 0.581 A C 0.693 P C 0.621 E C 0.486 L C 0.422 S C 0.446 L C 0.489 S C 0.611 S C 0.566 Q C 0.532 D C 0.525 L H 0.401 E H 0.377 L H 0.373 V C 0.427 T C 0.543 K C 0.581 E C 0.658 D C 0.776 P H 0.495 K H 0.64 A H 0.645 L H 0.619 A H 0.591 V H 0.583 A H 0.599 L H 0.526 N H 0.43 W C 0.457 D C 0.477 I H 0.448 K H 0.467 K H 0.537 T H 0.533 E H 0.522 T H 0.555 V H 0.71 Q H 0.73 E H 0.746 A H 0.73 C H 0.718 E H 0.748 R H 0.788 E H 0.8 L H 0.808 A H 0.8 L H 0.79 R H 0.777 L H 0.774 Q H 0.744 Q H 0.698 T H 0.673 Q H 0.622 S H 0.548 L H 0.631 H H 0.596 S H 0.528 L C 0.448 R C 0.594 END ################################ # # # END # # # ################################ From mailer@bialko.llnl.gov Mon Jul 22 09:45:08 2002 Date: Mon, 22 Jul 2002 09:45:02 -0700 (PDT) From: Automatic Reply To: karplus@soe.ucsc.edu Subject: T0139 TS samt99.pdb 3 X-SpamBouncer: 1.4 (10/07/01) X-SBPass: NoBounce X-SBClass: OK # # Protein Structure Prediction Center, LLNL, Livermore, CA # Verification system Mon Jul 22 09:16:38 PDT 2002 by Adam Zemla # # The PIN number of your submission is: PIN_280210_13228 # (PIN number is not an ACCESSION CODE) # Thank you for your submission. Your prediction has been accepted with an ACCESSION CODE: T0139TS007_3 Current information on models submitted in prediction T0139TS007 MODEL_INDEX PIN CODE DATE E-mail T0139TS007_3 PIN_280210_13228 6269-7633-6117 07/22/02 09:16:38 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 T0139 MODEL_INDEX PIN CODE DATE E-mail T0139TS007_3 PIN_280210_13228 6269-7633-6117 07/22/02 09:16:38 casp5@bialko.llnl.gov T0139SS007_1 PIN_294631_10876 6269-7633-6117 06/24/02 08:18:02 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 T0139 AUTHOR 6269-7633-6117 # Reading MODEL 3 PARENT 1GDO_B # Loading PARENT structure: 1gdo (chain: B) # Number of residues in PARENT structure: 239 # Reading prediction format TS (DONE) # Checking the TS prediction MODEL 3 # IMPORTANT NOTE! Not complete main chain atoms for residue L 255 # !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! # # 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 S 256 # IMPORTANT NOTE! Not complete main chain atoms for residue S 257 # IMPORTANT NOTE! Not complete main chain atoms for residue Q 258 # IMPORTANT NOTE! Not complete main chain atoms for residue D 259 # IMPORTANT NOTE! Not complete main chain atoms for residue L 260 # IMPORTANT NOTE! Not complete main chain atoms for residue E 261 # IMPORTANT NOTE! Not complete main chain atoms for residue L 262 # IMPORTANT NOTE! Not complete main chain atoms for residue V 263 # IMPORTANT NOTE! Not complete main chain atoms for residue T 264 # IMPORTANT NOTE! Not complete main chain atoms for residue K 265 # IMPORTANT NOTE! Not complete main chain atoms for residue E 266 # IMPORTANT NOTE! Not complete main chain atoms for residue D 267 # IMPORTANT NOTE! Not complete main chain atoms for residue P 268 # IMPORTANT NOTE! Not complete main chain atoms for residue K 269 # IMPORTANT NOTE! Not complete main chain atoms for residue A 270 # IMPORTANT NOTE! Not complete main chain atoms for residue L 271 # IMPORTANT NOTE! Not complete main chain atoms for residue A 272 # IMPORTANT NOTE! Not complete main chain atoms for residue V 273 # IMPORTANT NOTE! Not complete main chain atoms for residue A 274 # IMPORTANT NOTE! Not complete main chain atoms for residue L 275 # IMPORTANT NOTE! Not complete main chain atoms for residue N 276 # IMPORTANT NOTE! Not complete main chain atoms for residue W 277 # IMPORTANT NOTE! Not complete main chain atoms for residue D 278 # IMPORTANT NOTE! Not complete main chain atoms for residue I 279 # IMPORTANT NOTE! Not complete main chain atoms for residue K 280 # IMPORTANT NOTE! Not complete main chain atoms for residue K 281 # IMPORTANT NOTE! Not complete main chain atoms for residue T 282 # IMPORTANT NOTE! Not complete main chain atoms for residue E 283 # IMPORTANT NOTE! Not complete main chain atoms for residue T 284 # IMPORTANT NOTE! Not complete main chain atoms for residue V 285 # IMPORTANT NOTE! Not complete main chain atoms for residue Q 286 # IMPORTANT NOTE! Not complete main chain atoms for residue E 287 # IMPORTANT NOTE! Not complete main chain atoms for residue A 288 # IMPORTANT NOTE! Not complete main chain atoms for residue C 289 # IMPORTANT NOTE! Not complete main chain atoms for residue E 290 # IMPORTANT NOTE! Not complete main chain atoms for residue R 291 # IMPORTANT NOTE! Not complete main chain atoms for residue E 292 # IMPORTANT NOTE! Not complete main chain atoms for residue L 293 # Checking the TS prediction MODEL 3 (DONE) # MODEL index: 3 # Target name: T0139 # Total number of residues in target: 83 # Total number of residues in model: 39 # Total number of atoms in model: 39 # Number of atoms with 1.0 occupancy: 39 # Number of fragments in model: 1 # Number of METHOD records: 1 # No errors. # Number of Warnings: 39 ################################ # # # SUBMISSION # # # ################################ # # # BEGIN # # # ################################ PFRMAT TS TARGET T0139 AUTHOR 6269-7633-6117 METHOD CAFASP MODEL 3 PARENT 1GDO_B ATOM 111 CA LEU 255 78.279 45.653 102.374 1.00 1.00 ATOM 112 CA SER 256 79.962 48.672 103.890 1.00 1.00 ATOM 113 CA SER 257 81.611 46.188 106.301 1.00 1.00 ATOM 114 CA GLN 258 82.699 43.966 103.394 1.00 1.00 ATOM 115 CA ASP 259 84.626 46.968 102.096 1.00 1.00 ATOM 116 CA LEU 260 82.069 48.416 99.665 1.00 1.00 ATOM 117 CA GLU 261 82.041 52.163 99.109 1.00 1.00 ATOM 118 CA LEU 262 78.521 53.468 98.424 1.00 1.00 ATOM 119 CA VAL 263 78.670 56.532 96.104 1.00 1.00 ATOM 120 CA THR 264 74.917 57.121 95.949 1.00 1.00 ATOM 121 CA LYS 265 71.925 57.515 98.292 1.00 1.00 ATOM 122 CA GLU 266 69.777 54.951 96.450 1.00 1.00 ATOM 123 CA ASP 267 68.381 51.593 97.651 1.00 1.00 ATOM 124 CA PRO 268 69.404 50.438 94.152 1.00 1.00 ATOM 125 CA LYS 269 73.130 50.634 94.792 1.00 1.00 ATOM 126 CA ALA 270 72.789 47.781 97.326 1.00 1.00 ATOM 127 CA LEU 271 71.842 45.436 94.447 1.00 1.00 ATOM 128 CA ALA 272 75.025 46.161 92.530 1.00 1.00 ATOM 129 CA VAL 273 77.325 45.623 95.529 1.00 1.00 ATOM 130 CA ALA 274 75.447 42.537 96.720 1.00 1.00 ATOM 131 CA LEU 275 75.665 40.813 93.332 1.00 1.00 ATOM 132 CA ASN 276 79.334 41.877 93.129 1.00 1.00 ATOM 133 CA TRP 277 79.727 40.277 96.574 1.00 1.00 ATOM 134 CA ASP 278 77.966 37.019 95.714 1.00 1.00 ATOM 135 CA ILE 279 79.937 36.635 92.506 1.00 1.00 ATOM 136 CA LYS 280 83.194 36.974 94.395 1.00 1.00 ATOM 137 CA LYS 281 81.990 33.938 96.348 1.00 1.00 ATOM 138 CA THR 282 82.092 31.977 93.087 1.00 1.00 ATOM 139 CA GLU 283 79.832 30.772 90.305 1.00 1.00 ATOM 140 CA THR 284 78.136 32.305 87.281 1.00 1.00 ATOM 141 CA VAL 285 76.215 35.580 87.212 1.00 1.00 ATOM 142 CA GLN 286 73.027 33.469 87.215 1.00 1.00 ATOM 143 CA GLU 287 74.205 31.612 90.345 1.00 1.00 ATOM 144 CA ALA 288 75.237 34.867 92.042 1.00 1.00 ATOM 145 CA CYS 289 71.818 36.438 91.283 1.00 1.00 ATOM 146 CA GLU 290 69.867 33.442 92.539 1.00 1.00 ATOM 147 CA ARG 291 71.801 33.871 95.825 1.00 1.00 ATOM 148 CA GLU 292 71.280 37.636 95.921 1.00 1.00 ATOM 149 CA LEU 293 67.553 37.842 95.167 1.00 1.00 TER END ################################ # # # END # # # ################################ From mailer@bialko.llnl.gov Mon Jul 22 09:45:18 2002 Date: Mon, 22 Jul 2002 09:45:13 -0700 (PDT) From: Automatic Reply To: karplus@soe.ucsc.edu Subject: T0139 TS samt99.pdb 4 X-SpamBouncer: 1.4 (10/07/01) X-SBPass: NoBounce X-SBClass: OK # # Protein Structure Prediction Center, LLNL, Livermore, CA # Verification system Mon Jul 22 09:16:51 PDT 2002 by Adam Zemla # # The PIN number of your submission is: PIN_281511_13229 # (PIN number is not an ACCESSION CODE) # Thank you for your submission. Your prediction has been accepted with an ACCESSION CODE: T0139TS007_4 Current information on models submitted in prediction T0139TS007 MODEL_INDEX PIN CODE DATE E-mail T0139TS007_4 PIN_281511_13229 6269-7633-6117 07/22/02 09:16:51 casp5@bialko.llnl.gov T0139TS007_3 PIN_280210_13228 6269-7633-6117 07/22/02 09:16:38 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 T0139 MODEL_INDEX PIN CODE DATE E-mail T0139TS007_3 PIN_280210_13228 6269-7633-6117 07/22/02 09:16:38 casp5@bialko.llnl.gov T0139TS007_4 PIN_281511_13229 6269-7633-6117 07/22/02 09:16:51 casp5@bialko.llnl.gov T0139SS007_1 PIN_294631_10876 6269-7633-6117 06/24/02 08:18:02 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 T0139 AUTHOR 6269-7633-6117 # Reading MODEL 4 PARENT 1GDO_C # Loading PARENT structure: 1gdo (chain: C) # Number of residues in PARENT structure: 238 # Reading prediction format TS (DONE) # Checking the TS prediction MODEL 4 # IMPORTANT NOTE! Not complete main chain atoms for residue L 255 # !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! # # 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 S 256 # IMPORTANT NOTE! Not complete main chain atoms for residue S 257 # IMPORTANT NOTE! Not complete main chain atoms for residue Q 258 # IMPORTANT NOTE! Not complete main chain atoms for residue D 259 # IMPORTANT NOTE! Not complete main chain atoms for residue L 260 # IMPORTANT NOTE! Not complete main chain atoms for residue E 261 # IMPORTANT NOTE! Not complete main chain atoms for residue L 262 # IMPORTANT NOTE! Not complete main chain atoms for residue V 263 # IMPORTANT NOTE! Not complete main chain atoms for residue T 264 # IMPORTANT NOTE! Not complete main chain atoms for residue K 265 # IMPORTANT NOTE! Not complete main chain atoms for residue E 266 # IMPORTANT NOTE! Not complete main chain atoms for residue D 267 # IMPORTANT NOTE! Not complete main chain atoms for residue P 268 # IMPORTANT NOTE! Not complete main chain atoms for residue K 269 # IMPORTANT NOTE! Not complete main chain atoms for residue A 270 # IMPORTANT NOTE! Not complete main chain atoms for residue L 271 # IMPORTANT NOTE! Not complete main chain atoms for residue A 272 # IMPORTANT NOTE! Not complete main chain atoms for residue V 273 # IMPORTANT NOTE! Not complete main chain atoms for residue A 274 # IMPORTANT NOTE! Not complete main chain atoms for residue L 275 # IMPORTANT NOTE! Not complete main chain atoms for residue N 276 # IMPORTANT NOTE! Not complete main chain atoms for residue W 277 # IMPORTANT NOTE! Not complete main chain atoms for residue D 278 # IMPORTANT NOTE! Not complete main chain atoms for residue I 279 # IMPORTANT NOTE! Not complete main chain atoms for residue K 280 # IMPORTANT NOTE! Not complete main chain atoms for residue K 281 # IMPORTANT NOTE! Not complete main chain atoms for residue T 282 # IMPORTANT NOTE! Not complete main chain atoms for residue E 283 # IMPORTANT NOTE! Not complete main chain atoms for residue T 284 # IMPORTANT NOTE! Not complete main chain atoms for residue V 285 # IMPORTANT NOTE! Not complete main chain atoms for residue Q 286 # IMPORTANT NOTE! Not complete main chain atoms for residue E 287 # IMPORTANT NOTE! Not complete main chain atoms for residue A 288 # IMPORTANT NOTE! Not complete main chain atoms for residue C 289 # IMPORTANT NOTE! Not complete main chain atoms for residue E 290 # IMPORTANT NOTE! Not complete main chain atoms for residue R 291 # IMPORTANT NOTE! Not complete main chain atoms for residue E 292 # IMPORTANT NOTE! Not complete main chain atoms for residue L 293 # Checking the TS prediction MODEL 4 (DONE) # MODEL index: 4 # Target name: T0139 # Total number of residues in target: 83 # Total number of residues in model: 39 # Total number of atoms in model: 39 # Number of atoms with 1.0 occupancy: 39 # Number of fragments in model: 1 # Number of METHOD records: 1 # No errors. # Number of Warnings: 39 ################################ # # # SUBMISSION # # # ################################ # # # BEGIN # # # ################################ PFRMAT TS TARGET T0139 AUTHOR 6269-7633-6117 METHOD CAFASP MODEL 4 PARENT 1GDO_C ATOM 111 CA LEU 255 42.362 6.276 102.795 1.00 1.00 ATOM 112 CA SER 256 44.141 9.307 104.188 1.00 1.00 ATOM 113 CA SER 257 45.401 6.947 106.959 1.00 1.00 ATOM 114 CA GLN 258 46.597 4.584 104.228 1.00 1.00 ATOM 115 CA ASP 259 48.675 7.348 102.582 1.00 1.00 ATOM 116 CA LEU 260 46.422 9.031 100.017 1.00 1.00 ATOM 117 CA GLU 261 46.357 12.734 99.387 1.00 1.00 ATOM 118 CA LEU 262 42.912 14.147 98.612 1.00 1.00 ATOM 119 CA VAL 263 43.240 17.130 96.239 1.00 1.00 ATOM 120 CA THR 264 39.526 17.784 95.951 1.00 1.00 ATOM 121 CA LYS 265 36.594 18.204 98.330 1.00 1.00 ATOM 122 CA GLU 266 34.537 15.606 96.474 1.00 1.00 ATOM 123 CA ASP 267 33.003 12.332 97.639 1.00 1.00 ATOM 124 CA PRO 268 33.991 11.064 94.172 1.00 1.00 ATOM 125 CA LYS 269 37.733 11.215 94.851 1.00 1.00 ATOM 126 CA ALA 270 37.325 8.449 97.445 1.00 1.00 ATOM 127 CA LEU 271 36.283 6.105 94.600 1.00 1.00 ATOM 128 CA ALA 272 39.499 6.770 92.710 1.00 1.00 ATOM 129 CA VAL 273 41.734 6.239 95.741 1.00 1.00 ATOM 130 CA ALA 274 39.779 3.174 96.973 1.00 1.00 ATOM 131 CA LEU 275 40.099 1.461 93.563 1.00 1.00 ATOM 132 CA ASN 276 43.778 2.396 93.446 1.00 1.00 ATOM 133 CA TRP 277 44.127 0.790 96.904 1.00 1.00 ATOM 134 CA ASP 278 42.271 -2.437 96.061 1.00 1.00 ATOM 135 CA ILE 279 44.301 -2.770 92.868 1.00 1.00 ATOM 136 CA LYS 280 47.536 -2.492 94.842 1.00 1.00 ATOM 137 CA LYS 281 46.321 -5.620 96.642 1.00 1.00 ATOM 138 CA THR 282 46.630 -7.479 93.309 1.00 1.00 ATOM 139 CA GLU 283 44.245 -8.712 90.625 1.00 1.00 ATOM 140 CA THR 284 42.549 -7.261 87.571 1.00 1.00 ATOM 141 CA VAL 285 40.728 -3.921 87.432 1.00 1.00 ATOM 142 CA GLN 286 37.471 -5.925 87.417 1.00 1.00 ATOM 143 CA GLU 287 38.608 -7.746 90.562 1.00 1.00 ATOM 144 CA ALA 288 39.607 -4.539 92.375 1.00 1.00 ATOM 145 CA CYS 289 36.287 -2.949 91.423 1.00 1.00 ATOM 146 CA GLU 290 34.337 -5.917 92.727 1.00 1.00 ATOM 147 CA ARG 291 36.171 -5.409 96.031 1.00 1.00 ATOM 148 CA GLU 292 35.706 -1.607 96.144 1.00 1.00 ATOM 149 CA LEU 293 31.984 -1.327 95.280 1.00 1.00 TER END ################################ # # # END # # # ################################ From mailer@bialko.llnl.gov Mon Jul 22 09:46:00 2002 Date: Mon, 22 Jul 2002 09:45:55 -0700 (PDT) From: Automatic Reply To: karplus@soe.ucsc.edu Subject: T0139 TS samt99.pdb 5 X-SpamBouncer: 1.4 (10/07/01) X-SBPass: NoBounce X-SBClass: OK # # Protein Structure Prediction Center, LLNL, Livermore, CA # Verification system Mon Jul 22 09:17:41 PDT 2002 by Adam Zemla # # The PIN number of your submission is: PIN_290515_13233 # (PIN number is not an ACCESSION CODE) # Thank you for your submission. Your prediction has been accepted with an ACCESSION CODE: T0139TS007_5 Current information on models submitted in prediction T0139TS007 MODEL_INDEX PIN CODE DATE E-mail T0139TS007_5 PIN_290515_13233 6269-7633-6117 07/22/02 09:17:41 casp5@bialko.llnl.gov T0139TS007_4 PIN_281511_13229 6269-7633-6117 07/22/02 09:16:51 casp5@bialko.llnl.gov T0139TS007_3 PIN_280210_13228 6269-7633-6117 07/22/02 09:16:38 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 T0139 MODEL_INDEX PIN CODE DATE E-mail T0139TS007_3 PIN_280210_13228 6269-7633-6117 07/22/02 09:16:38 casp5@bialko.llnl.gov T0139TS007_4 PIN_281511_13229 6269-7633-6117 07/22/02 09:16:51 casp5@bialko.llnl.gov T0139TS007_5 PIN_290515_13233 6269-7633-6117 07/22/02 09:17:41 casp5@bialko.llnl.gov T0139SS007_1 PIN_294631_10876 6269-7633-6117 06/24/02 08:18:02 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 T0139 AUTHOR 6269-7633-6117 # Reading MODEL 5 PARENT 1GDO_D # Loading PARENT structure: 1gdo (chain: D) # Number of residues in PARENT structure: 239 # Reading prediction format TS (DONE) # Checking the TS prediction MODEL 5 # IMPORTANT NOTE! Not complete main chain atoms for residue L 255 # !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! # # 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 S 256 # IMPORTANT NOTE! Not complete main chain atoms for residue S 257 # IMPORTANT NOTE! Not complete main chain atoms for residue Q 258 # IMPORTANT NOTE! Not complete main chain atoms for residue D 259 # IMPORTANT NOTE! Not complete main chain atoms for residue L 260 # IMPORTANT NOTE! Not complete main chain atoms for residue E 261 # IMPORTANT NOTE! Not complete main chain atoms for residue L 262 # IMPORTANT NOTE! Not complete main chain atoms for residue V 263 # IMPORTANT NOTE! Not complete main chain atoms for residue T 264 # IMPORTANT NOTE! Not complete main chain atoms for residue K 265 # IMPORTANT NOTE! Not complete main chain atoms for residue E 266 # IMPORTANT NOTE! Not complete main chain atoms for residue D 267 # IMPORTANT NOTE! Not complete main chain atoms for residue P 268 # IMPORTANT NOTE! Not complete main chain atoms for residue K 269 # IMPORTANT NOTE! Not complete main chain atoms for residue A 270 # IMPORTANT NOTE! Not complete main chain atoms for residue L 271 # IMPORTANT NOTE! Not complete main chain atoms for residue A 272 # IMPORTANT NOTE! Not complete main chain atoms for residue V 273 # IMPORTANT NOTE! Not complete main chain atoms for residue A 274 # IMPORTANT NOTE! Not complete main chain atoms for residue L 275 # IMPORTANT NOTE! Not complete main chain atoms for residue N 276 # IMPORTANT NOTE! Not complete main chain atoms for residue W 277 # IMPORTANT NOTE! Not complete main chain atoms for residue D 278 # IMPORTANT NOTE! Not complete main chain atoms for residue I 279 # IMPORTANT NOTE! Not complete main chain atoms for residue K 280 # IMPORTANT NOTE! Not complete main chain atoms for residue K 281 # IMPORTANT NOTE! Not complete main chain atoms for residue T 282 # IMPORTANT NOTE! Not complete main chain atoms for residue E 283 # IMPORTANT NOTE! Not complete main chain atoms for residue T 284 # IMPORTANT NOTE! Not complete main chain atoms for residue V 285 # IMPORTANT NOTE! Not complete main chain atoms for residue Q 286 # IMPORTANT NOTE! Not complete main chain atoms for residue E 287 # IMPORTANT NOTE! Not complete main chain atoms for residue A 288 # IMPORTANT NOTE! Not complete main chain atoms for residue C 289 # IMPORTANT NOTE! Not complete main chain atoms for residue E 290 # IMPORTANT NOTE! Not complete main chain atoms for residue R 291 # IMPORTANT NOTE! Not complete main chain atoms for residue E 292 # IMPORTANT NOTE! Not complete main chain atoms for residue L 293 # Checking the TS prediction MODEL 5 (DONE) # MODEL index: 5 # Target name: T0139 # Total number of residues in target: 83 # Total number of residues in model: 39 # Total number of atoms in model: 39 # Number of atoms with 1.0 occupancy: 39 # Number of fragments in model: 1 # Number of METHOD records: 1 # No errors. # Number of Warnings: 39 ################################ # # # SUBMISSION # # # ################################ # # # BEGIN # # # ################################ PFRMAT TS TARGET T0139 AUTHOR 6269-7633-6117 METHOD CAFASP MODEL 5 PARENT 1GDO_D ATOM 111 CA LEU 255 27.310 43.626 59.373 1.00 1.00 ATOM 112 CA SER 256 25.598 40.595 60.875 1.00 1.00 ATOM 113 CA SER 257 23.928 43.054 63.303 1.00 1.00 ATOM 114 CA GLN 258 22.967 45.294 60.370 1.00 1.00 ATOM 115 CA ASP 259 21.087 42.242 59.183 1.00 1.00 ATOM 116 CA LEU 260 23.530 40.886 56.609 1.00 1.00 ATOM 117 CA GLU 261 23.588 37.129 56.123 1.00 1.00 ATOM 118 CA LEU 262 27.081 35.819 55.411 1.00 1.00 ATOM 119 CA VAL 263 26.914 32.761 53.086 1.00 1.00 ATOM 120 CA THR 264 30.670 32.119 52.898 1.00 1.00 ATOM 121 CA LYS 265 33.613 31.776 55.301 1.00 1.00 ATOM 122 CA GLU 266 35.774 34.339 53.444 1.00 1.00 ATOM 123 CA ASP 267 37.220 37.657 54.619 1.00 1.00 ATOM 124 CA PRO 268 36.153 38.781 51.116 1.00 1.00 ATOM 125 CA LYS 269 32.440 38.667 51.786 1.00 1.00 ATOM 126 CA ALA 270 32.764 41.512 54.277 1.00 1.00 ATOM 127 CA LEU 271 33.747 43.832 51.404 1.00 1.00 ATOM 128 CA ALA 272 30.549 43.091 49.526 1.00 1.00 ATOM 129 CA VAL 273 28.274 43.611 52.533 1.00 1.00 ATOM 130 CA ALA 274 30.123 46.739 53.698 1.00 1.00 ATOM 131 CA LEU 275 29.904 48.483 50.317 1.00 1.00 ATOM 132 CA ASN 276 26.242 47.424 50.098 1.00 1.00 ATOM 133 CA TRP 277 25.827 49.037 53.544 1.00 1.00 ATOM 134 CA ASP 278 27.582 52.284 52.706 1.00 1.00 ATOM 135 CA ILE 279 25.667 52.593 49.463 1.00 1.00 ATOM 136 CA LYS 280 22.422 52.279 51.391 1.00 1.00 ATOM 137 CA LYS 281 23.609 55.346 53.353 1.00 1.00 ATOM 138 CA THR 282 23.408 57.328 50.105 1.00 1.00 ATOM 139 CA GLU 283 25.700 58.460 47.319 1.00 1.00 ATOM 140 CA THR 284 27.423 57.015 44.287 1.00 1.00 ATOM 141 CA VAL 285 29.319 53.737 44.150 1.00 1.00 ATOM 142 CA GLN 286 32.543 55.833 44.211 1.00 1.00 ATOM 143 CA GLU 287 31.356 57.695 47.336 1.00 1.00 ATOM 144 CA ALA 288 30.365 54.437 49.067 1.00 1.00 ATOM 145 CA CYS 289 33.748 52.825 48.290 1.00 1.00 ATOM 146 CA GLU 290 35.668 55.844 49.521 1.00 1.00 ATOM 147 CA ARG 291 33.747 55.422 52.810 1.00 1.00 ATOM 148 CA GLU 292 34.280 51.655 52.917 1.00 1.00 ATOM 149 CA LEU 293 38.012 51.421 52.148 1.00 1.00 TER END ################################ # # # END # # # ################################ From mailer@bialko.llnl.gov Mon Jul 22 09:48:20 2002 Date: Mon, 22 Jul 2002 09:48:15 -0700 (PDT) From: Automatic Reply To: karplus@soe.ucsc.edu Subject: T0139 TS samt99.pdb 2 X-SpamBouncer: 1.4 (10/07/01) X-SBPass: NoBounce X-SBClass: OK # # Protein Structure Prediction Center, LLNL, Livermore, CA # Verification system Mon Jul 22 09:20:10 PDT 2002 by Adam Zemla # # The PIN number of your submission is: PIN_317426_13244 # (PIN number is not an ACCESSION CODE) # Thank you for your submission. Your prediction has been accepted with an ACCESSION CODE: T0139TS007_2 Current information on models submitted in prediction T0139TS007 MODEL_INDEX PIN CODE DATE E-mail T0139TS007_2 PIN_317426_13244 6269-7633-6117 07/22/02 09:20:10 casp5@bialko.llnl.gov T0139TS007_5 PIN_290515_13233 6269-7633-6117 07/22/02 09:17:41 casp5@bialko.llnl.gov T0139TS007_4 PIN_281511_13229 6269-7633-6117 07/22/02 09:16:51 casp5@bialko.llnl.gov T0139TS007_3 PIN_280210_13228 6269-7633-6117 07/22/02 09:16:38 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 T0139 MODEL_INDEX PIN CODE DATE E-mail T0139TS007_2 PIN_317426_13244 6269-7633-6117 07/22/02 09:20:10 casp5@bialko.llnl.gov T0139TS007_3 PIN_280210_13228 6269-7633-6117 07/22/02 09:16:38 casp5@bialko.llnl.gov T0139TS007_4 PIN_281511_13229 6269-7633-6117 07/22/02 09:16:51 casp5@bialko.llnl.gov T0139TS007_5 PIN_290515_13233 6269-7633-6117 07/22/02 09:17:41 casp5@bialko.llnl.gov T0139SS007_1 PIN_294631_10876 6269-7633-6117 06/24/02 08:18:02 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 T0139 AUTHOR 6269-7633-6117 # Reading MODEL 2 PARENT 1GDO_A # Loading PARENT structure: 1gdo (chain: A) # Number of residues in PARENT structure: 238 # Reading prediction format TS (DONE) # Checking the TS prediction MODEL 2 # IMPORTANT NOTE! Not complete main chain atoms for residue L 255 # !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! # # 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 S 256 # IMPORTANT NOTE! Not complete main chain atoms for residue S 257 # IMPORTANT NOTE! Not complete main chain atoms for residue Q 258 # IMPORTANT NOTE! Not complete main chain atoms for residue D 259 # IMPORTANT NOTE! Not complete main chain atoms for residue L 260 # IMPORTANT NOTE! Not complete main chain atoms for residue E 261 # IMPORTANT NOTE! Not complete main chain atoms for residue L 262 # IMPORTANT NOTE! Not complete main chain atoms for residue V 263 # IMPORTANT NOTE! Not complete main chain atoms for residue T 264 # IMPORTANT NOTE! Not complete main chain atoms for residue K 265 # IMPORTANT NOTE! Not complete main chain atoms for residue E 266 # IMPORTANT NOTE! Not complete main chain atoms for residue D 267 # IMPORTANT NOTE! Not complete main chain atoms for residue P 268 # IMPORTANT NOTE! Not complete main chain atoms for residue K 269 # IMPORTANT NOTE! Not complete main chain atoms for residue A 270 # IMPORTANT NOTE! Not complete main chain atoms for residue L 271 # IMPORTANT NOTE! Not complete main chain atoms for residue A 272 # IMPORTANT NOTE! Not complete main chain atoms for residue V 273 # IMPORTANT NOTE! Not complete main chain atoms for residue A 274 # IMPORTANT NOTE! Not complete main chain atoms for residue L 275 # IMPORTANT NOTE! Not complete main chain atoms for residue N 276 # IMPORTANT NOTE! Not complete main chain atoms for residue W 277 # IMPORTANT NOTE! Not complete main chain atoms for residue D 278 # IMPORTANT NOTE! Not complete main chain atoms for residue I 279 # IMPORTANT NOTE! Not complete main chain atoms for residue K 280 # IMPORTANT NOTE! Not complete main chain atoms for residue K 281 # IMPORTANT NOTE! Not complete main chain atoms for residue T 282 # IMPORTANT NOTE! Not complete main chain atoms for residue E 283 # IMPORTANT NOTE! Not complete main chain atoms for residue T 284 # IMPORTANT NOTE! Not complete main chain atoms for residue V 285 # IMPORTANT NOTE! Not complete main chain atoms for residue Q 286 # IMPORTANT NOTE! Not complete main chain atoms for residue E 287 # IMPORTANT NOTE! Not complete main chain atoms for residue A 288 # IMPORTANT NOTE! Not complete main chain atoms for residue C 289 # IMPORTANT NOTE! Not complete main chain atoms for residue E 290 # IMPORTANT NOTE! Not complete main chain atoms for residue R 291 # IMPORTANT NOTE! Not complete main chain atoms for residue E 292 # IMPORTANT NOTE! Not complete main chain atoms for residue L 293 # Checking the TS prediction MODEL 2 (DONE) # MODEL index: 2 # Target name: T0139 # Total number of residues in target: 83 # Total number of residues in model: 39 # Total number of atoms in model: 39 # Number of atoms with 1.0 occupancy: 39 # Number of fragments in model: 1 # Number of METHOD records: 1 # No errors. # Number of Warnings: 39 ################################ # # # SUBMISSION # # # ################################ # # # BEGIN # # # ################################ PFRMAT TS TARGET T0139 AUTHOR 6269-7633-6117 METHOD CAFASP MODEL 2 PARENT 1GDO_A ATOM 111 CA LEU 255 -7.146 0.496 59.780 1.00 1.00 ATOM 112 CA SER 256 -8.960 -2.522 61.166 1.00 1.00 ATOM 113 CA SER 257 -10.201 -0.225 63.992 1.00 1.00 ATOM 114 CA GLN 258 -11.278 2.087 61.174 1.00 1.00 ATOM 115 CA ASP 259 -13.446 -0.607 59.564 1.00 1.00 ATOM 116 CA LEU 260 -11.192 -2.233 56.993 1.00 1.00 ATOM 117 CA GLU 261 -11.188 -5.936 56.420 1.00 1.00 ATOM 118 CA LEU 262 -7.782 -7.377 55.570 1.00 1.00 ATOM 119 CA VAL 263 -8.092 -10.383 53.230 1.00 1.00 ATOM 120 CA THR 264 -4.368 -10.987 52.941 1.00 1.00 ATOM 121 CA LYS 265 -1.437 -11.372 55.333 1.00 1.00 ATOM 122 CA GLU 266 0.714 -8.862 53.456 1.00 1.00 ATOM 123 CA ASP 267 2.226 -5.565 54.612 1.00 1.00 ATOM 124 CA PRO 268 1.191 -4.309 51.145 1.00 1.00 ATOM 125 CA LYS 269 -2.546 -4.455 51.840 1.00 1.00 ATOM 126 CA ALA 270 -2.078 -1.686 54.420 1.00 1.00 ATOM 127 CA LEU 271 -1.086 0.704 51.586 1.00 1.00 ATOM 128 CA ALA 272 -4.299 0.019 49.694 1.00 1.00 ATOM 129 CA VAL 273 -6.558 0.539 52.723 1.00 1.00 ATOM 130 CA ALA 274 -4.599 3.631 53.926 1.00 1.00 ATOM 131 CA LEU 275 -4.890 5.382 50.541 1.00 1.00 ATOM 132 CA ASN 276 -8.574 4.406 50.371 1.00 1.00 ATOM 133 CA TRP 277 -9.043 5.965 53.848 1.00 1.00 ATOM 134 CA ASP 278 -7.089 9.135 53.021 1.00 1.00 ATOM 135 CA ILE 279 -9.166 9.527 49.862 1.00 1.00 ATOM 136 CA LYS 280 -12.424 9.321 51.803 1.00 1.00 ATOM 137 CA LYS 281 -11.113 12.363 53.693 1.00 1.00 ATOM 138 CA THR 282 -11.376 14.170 50.331 1.00 1.00 ATOM 139 CA GLU 283 -9.137 15.481 47.571 1.00 1.00 ATOM 140 CA THR 284 -7.420 13.971 44.566 1.00 1.00 ATOM 141 CA VAL 285 -5.528 10.682 44.392 1.00 1.00 ATOM 142 CA GLN 286 -2.275 12.675 44.409 1.00 1.00 ATOM 143 CA GLU 287 -3.432 14.493 47.553 1.00 1.00 ATOM 144 CA ALA 288 -4.403 11.264 49.368 1.00 1.00 ATOM 145 CA CYS 289 -1.062 9.740 48.402 1.00 1.00 ATOM 146 CA GLU 290 0.865 12.711 49.701 1.00 1.00 ATOM 147 CA ARG 291 -0.967 12.192 53.006 1.00 1.00 ATOM 148 CA GLU 292 -0.465 8.397 53.114 1.00 1.00 ATOM 149 CA LEU 293 3.279 8.109 52.301 1.00 1.00 TER END ################################ # # # END # # # ################################ From mailer@bialko.llnl.gov Mon Jul 22 09:48:31 2002 Date: Mon, 22 Jul 2002 09:48:25 -0700 (PDT) From: Automatic Reply To: karplus@soe.ucsc.edu Subject: T0139 TS samt99.pdb 1 X-SpamBouncer: 1.4 (10/07/01) X-SBPass: NoBounce X-SBClass: OK # # Protein Structure Prediction Center, LLNL, Livermore, CA # Verification system Mon Jul 22 09:20:22 PDT 2002 by Adam Zemla # # The PIN number of your submission is: PIN_321575_13245 # (PIN number is not an ACCESSION CODE) # Thank you for your submission. Your prediction has been accepted with an ACCESSION CODE: T0139TS007_1 Current information on models submitted in prediction T0139TS007 MODEL_INDEX PIN CODE DATE E-mail T0139TS007_1 PIN_321575_13245 6269-7633-6117 07/22/02 09:20:22 casp5@bialko.llnl.gov T0139TS007_2 PIN_317426_13244 6269-7633-6117 07/22/02 09:20:10 casp5@bialko.llnl.gov T0139TS007_5 PIN_290515_13233 6269-7633-6117 07/22/02 09:17:41 casp5@bialko.llnl.gov T0139TS007_4 PIN_281511_13229 6269-7633-6117 07/22/02 09:16:51 casp5@bialko.llnl.gov T0139TS007_3 PIN_280210_13228 6269-7633-6117 07/22/02 09:16:38 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 T0139 MODEL_INDEX PIN CODE DATE E-mail T0139TS007_1 PIN_321575_13245 6269-7633-6117 07/22/02 09:20:22 casp5@bialko.llnl.gov T0139TS007_2 PIN_317426_13244 6269-7633-6117 07/22/02 09:20:10 casp5@bialko.llnl.gov T0139TS007_3 PIN_280210_13228 6269-7633-6117 07/22/02 09:16:38 casp5@bialko.llnl.gov T0139TS007_4 PIN_281511_13229 6269-7633-6117 07/22/02 09:16:51 casp5@bialko.llnl.gov T0139TS007_5 PIN_290515_13233 6269-7633-6117 07/22/02 09:17:41 casp5@bialko.llnl.gov T0139SS007_1 PIN_294631_10876 6269-7633-6117 06/24/02 08:18:02 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 T0139 AUTHOR 6269-7633-6117 # Reading MODEL 1 PARENT 1PIN_A # Loading PARENT structure: 1pin (chain: A) # Number of residues in PARENT structure: 153 # Reading prediction format TS (DONE) # Checking the TS prediction MODEL 1 # IMPORTANT NOTE! Not complete main chain atoms for residue T 225 # !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! # # 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 G 226 # IMPORTANT NOTE! Not complete main chain atoms for residue I 227 # IMPORTANT NOTE! Not complete main chain atoms for residue S 228 # IMPORTANT NOTE! Not complete main chain atoms for residue R 229 # IMPORTANT NOTE! Not complete main chain atoms for residue E 230 # IMPORTANT NOTE! Not complete main chain atoms for residue T 231 # IMPORTANT NOTE! Not complete main chain atoms for residue S 232 # IMPORTANT NOTE! Not complete main chain atoms for residue S 233 # IMPORTANT NOTE! Not complete main chain atoms for residue D 234 # IMPORTANT NOTE! Not complete main chain atoms for residue V 235 # IMPORTANT NOTE! Not complete main chain atoms for residue A 236 # IMPORTANT NOTE! Not complete main chain atoms for residue L 237 # IMPORTANT NOTE! Not complete main chain atoms for residue A 238 # IMPORTANT NOTE! Not complete main chain atoms for residue S 239 # IMPORTANT NOTE! Not complete main chain atoms for residue H 240 # IMPORTANT NOTE! Not complete main chain atoms for residue I 241 # IMPORTANT NOTE! Not complete main chain atoms for residue L 242 # IMPORTANT NOTE! Not complete main chain atoms for residue T 243 # IMPORTANT NOTE! Not complete main chain atoms for residue A 244 # IMPORTANT NOTE! Not complete main chain atoms for residue L 245 # IMPORTANT NOTE! Not complete main chain atoms for residue R 246 # IMPORTANT NOTE! Not complete main chain atoms for residue E 247 # IMPORTANT NOTE! Not complete main chain atoms for residue K 248 # IMPORTANT NOTE! Not complete main chain atoms for residue Q 249 # IMPORTANT NOTE! Not complete main chain atoms for residue A 250 # IMPORTANT NOTE! Not complete main chain atoms for residue P 251 # IMPORTANT NOTE! Not complete main chain atoms for residue E 252 # IMPORTANT NOTE! Not complete main chain atoms for residue L 253 # IMPORTANT NOTE! Not complete main chain atoms for residue S 254 # IMPORTANT NOTE! Not complete main chain atoms for residue L 255 # IMPORTANT NOTE! Not complete main chain atoms for residue S 256 # IMPORTANT NOTE! Not complete main chain atoms for residue S 257 # IMPORTANT NOTE! Not complete main chain atoms for residue Q 258 # IMPORTANT NOTE! Not complete main chain atoms for residue D 259 # IMPORTANT NOTE! Not complete main chain atoms for residue L 260 # IMPORTANT NOTE! Not complete main chain atoms for residue E 261 # IMPORTANT NOTE! Not complete main chain atoms for residue L 262 # IMPORTANT NOTE! Not complete main chain atoms for residue V 263 # IMPORTANT NOTE! Not complete main chain atoms for residue T 264 # IMPORTANT NOTE! Not complete main chain atoms for residue K 265 # IMPORTANT NOTE! Not complete main chain atoms for residue E 266 # IMPORTANT NOTE! Not complete main chain atoms for residue D 267 # IMPORTANT NOTE! Not complete main chain atoms for residue P 268 # IMPORTANT NOTE! Not complete main chain atoms for residue K 269 # IMPORTANT NOTE! Not complete main chain atoms for residue A 270 # IMPORTANT NOTE! Not complete main chain atoms for residue L 271 # IMPORTANT NOTE! Not complete main chain atoms for residue A 272 # IMPORTANT NOTE! Not complete main chain atoms for residue V 273 # IMPORTANT NOTE! Not complete main chain atoms for residue A 274 # IMPORTANT NOTE! Not complete main chain atoms for residue L 275 # IMPORTANT NOTE! Not complete main chain atoms for residue N 276 # IMPORTANT NOTE! Not complete main chain atoms for residue W 277 # IMPORTANT NOTE! Not complete main chain atoms for residue D 278 # IMPORTANT NOTE! Not complete main chain atoms for residue I 279 # IMPORTANT NOTE! Not complete main chain atoms for residue K 280 # IMPORTANT NOTE! Not complete main chain atoms for residue K 281 # IMPORTANT NOTE! Not complete main chain atoms for residue T 282 # IMPORTANT NOTE! Not complete main chain atoms for residue E 283 # IMPORTANT NOTE! Not complete main chain atoms for residue T 284 # IMPORTANT NOTE! Not complete main chain atoms for residue V 285 # IMPORTANT NOTE! Not complete main chain atoms for residue Q 286 # IMPORTANT NOTE! Not complete main chain atoms for residue E 287 # IMPORTANT NOTE! Not complete main chain atoms for residue A 288 # IMPORTANT NOTE! Not complete main chain atoms for residue C 289 # IMPORTANT NOTE! Not complete main chain atoms for residue E 290 # IMPORTANT NOTE! Not complete main chain atoms for residue R 291 # IMPORTANT NOTE! Not complete main chain atoms for residue E 292 # IMPORTANT NOTE! Not complete main chain atoms for residue L 293 # IMPORTANT NOTE! Not complete main chain atoms for residue A 294 # IMPORTANT NOTE! Not complete main chain atoms for residue L 295 # IMPORTANT NOTE! Not complete main chain atoms for residue R 296 # IMPORTANT NOTE! Not complete main chain atoms for residue L 297 # IMPORTANT NOTE! Not complete main chain atoms for residue Q 298 # IMPORTANT NOTE! Not complete main chain atoms for residue Q 299 # IMPORTANT NOTE! Not complete main chain atoms for residue T 300 # IMPORTANT NOTE! Not complete main chain atoms for residue Q 301 # IMPORTANT NOTE! Not complete main chain atoms for residue S 302 # IMPORTANT NOTE! Not complete main chain atoms for residue L 303 # IMPORTANT NOTE! Not complete main chain atoms for residue H 304 # IMPORTANT NOTE! Not complete main chain atoms for residue S 305 # IMPORTANT NOTE! Not complete main chain atoms for residue L 306 # IMPORTANT NOTE! Not complete main chain atoms for residue R 307 # Checking the TS prediction MODEL 1 (DONE) # MODEL index: 1 # Target name: T0139 # Total number of residues in target: 83 # Total number of residues in model: 83 # Total number of atoms in model: 83 # Number of atoms with 1.0 occupancy: 83 # Number of fragments in model: 1 # Number of METHOD records: 1 # No errors. # Number of Warnings: 83 ################################ # # # SUBMISSION # # # ################################ # # # BEGIN # # # ################################ PFRMAT TS TARGET T0139 AUTHOR 6269-7633-6117 METHOD CAFASP MODEL 1 PARENT 1PIN_A ATOM 6 CA THR 225 45.525 13.073 52.268 1.00 1.00 ATOM 7 CA GLY 226 42.659 12.340 49.864 1.00 1.00 ATOM 8 CA ILE 227 39.211 13.921 50.407 1.00 1.00 ATOM 9 CA SER 228 36.369 12.334 52.472 1.00 1.00 ATOM 16 CA ARG 229 40.678 -4.476 41.105 1.00 1.00 ATOM 17 CA GLU 230 40.540 -8.038 42.361 1.00 1.00 ATOM 18 CA THR 231 42.652 -10.496 40.386 1.00 1.00 ATOM 19 CA SER 232 44.242 -7.578 38.563 1.00 1.00 ATOM 20 CA SER 233 46.937 -4.949 38.714 1.00 1.00 ATOM 21 CA ASP 234 44.541 -2.100 37.893 1.00 1.00 ATOM 22 CA VAL 235 44.912 0.626 40.549 1.00 1.00 ATOM 23 CA ALA 236 42.187 3.249 40.924 1.00 1.00 ATOM 24 CA LEU 237 40.510 5.542 43.428 1.00 1.00 ATOM 25 CA ALA 238 37.217 4.667 45.079 1.00 1.00 ATOM 26 CA SER 239 34.902 6.730 47.252 1.00 1.00 ATOM 27 CA HIS 240 33.343 4.744 50.111 1.00 1.00 ATOM 28 CA ILE 241 30.478 7.223 50.578 1.00 1.00 ATOM 29 CA LEU 242 29.440 7.832 46.928 1.00 1.00 ATOM 30 CA THR 243 30.632 4.498 45.502 1.00 1.00 ATOM 31 CA ALA 244 32.383 6.420 42.675 1.00 1.00 ATOM 62 CA LEU 245 16.703 2.346 38.236 1.00 1.00 ATOM 63 CA ARG 246 14.123 0.525 40.365 1.00 1.00 ATOM 64 CA GLU 247 13.840 -3.192 40.892 1.00 1.00 ATOM 65 CA LYS 248 11.300 -5.710 42.224 1.00 1.00 ATOM 66 CA GLN 249 12.484 -4.948 45.768 1.00 1.00 ATOM 67 CA ALA 250 11.833 -1.189 45.531 1.00 1.00 ATOM 68 CA PRO 251 9.436 0.083 48.202 1.00 1.00 ATOM 69 CA GLU 252 7.169 1.039 45.289 1.00 1.00 ATOM 70 CA LEU 253 8.094 -1.121 42.242 1.00 1.00 ATOM 71 CA SER 254 6.214 1.092 39.796 1.00 1.00 ATOM 72 CA LEU 255 7.097 4.228 37.820 1.00 1.00 ATOM 73 CA SER 256 6.104 6.342 34.833 1.00 1.00 ATOM 74 CA SER 257 8.175 3.819 32.851 1.00 1.00 ATOM 75 CA GLN 258 6.153 0.788 33.915 1.00 1.00 ATOM 76 CA ASP 259 3.289 -0.119 36.183 1.00 1.00 ATOM 77 CA LEU 260 5.287 -3.036 37.606 1.00 1.00 ATOM 78 CA GLU 261 9.073 -3.130 37.730 1.00 1.00 ATOM 79 CA LEU 262 10.083 -6.781 37.608 1.00 1.00 ATOM 80 CA VAL 263 13.849 -6.470 37.111 1.00 1.00 ATOM 81 CA THR 264 15.978 -7.836 39.930 1.00 1.00 ATOM 82 CA LYS 265 18.365 -5.828 42.074 1.00 1.00 ATOM 83 CA GLU 266 21.131 -7.500 40.087 1.00 1.00 ATOM 84 CA ASP 267 19.748 -6.464 36.686 1.00 1.00 ATOM 85 CA PRO 268 19.134 -2.924 37.981 1.00 1.00 ATOM 86 CA LYS 269 22.778 -2.697 39.017 1.00 1.00 ATOM 87 CA ALA 270 23.740 -4.066 35.586 1.00 1.00 ATOM 88 CA LEU 271 21.817 -1.194 33.961 1.00 1.00 ATOM 89 CA ALA 272 23.217 1.460 36.324 1.00 1.00 ATOM 90 CA VAL 273 26.798 0.353 35.575 1.00 1.00 ATOM 91 CA ALA 274 26.008 0.511 31.850 1.00 1.00 ATOM 92 CA LEU 275 24.720 4.069 32.191 1.00 1.00 ATOM 93 CA ASN 276 27.772 5.151 34.188 1.00 1.00 ATOM 94 CA TRP 277 29.966 3.565 31.477 1.00 1.00 ATOM 95 CA ASP 278 28.144 5.393 28.700 1.00 1.00 ATOM 96 CA ILE 279 28.366 8.756 30.524 1.00 1.00 ATOM 97 CA LYS 280 32.069 8.343 31.297 1.00 1.00 ATOM 98 CA LYS 281 32.768 7.416 27.675 1.00 1.00 ATOM 99 CA THR 282 31.267 10.732 26.550 1.00 1.00 ATOM 100 CA GLU 283 28.843 8.947 24.209 1.00 1.00 ATOM 101 CA THR 284 25.778 9.971 26.207 1.00 1.00 ATOM 102 CA VAL 285 25.180 12.829 28.620 1.00 1.00 ATOM 103 CA GLN 286 23.591 12.556 32.086 1.00 1.00 ATOM 104 CA GLU 287 20.492 14.643 31.322 1.00 1.00 ATOM 105 CA ALA 288 19.437 12.734 28.201 1.00 1.00 ATOM 106 CA CYS 289 19.953 9.368 29.907 1.00 1.00 ATOM 107 CA GLU 290 17.974 10.500 32.985 1.00 1.00 ATOM 108 CA ARG 291 15.149 11.870 30.811 1.00 1.00 ATOM 109 CA GLU 292 14.863 8.490 29.061 1.00 1.00 ATOM 110 CA LEU 293 15.646 5.886 31.721 1.00 1.00 ATOM 124 CA ALA 294 18.569 22.213 45.900 1.00 1.00 ATOM 125 CA LEU 295 18.261 20.502 49.280 1.00 1.00 ATOM 126 CA ARG 296 19.765 20.124 52.764 1.00 1.00 ATOM 127 CA LEU 297 20.226 17.077 55.021 1.00 1.00 ATOM 128 CA GLN 298 16.998 15.546 56.374 1.00 1.00 ATOM 129 CA GLN 299 15.110 15.473 53.056 1.00 1.00 ATOM 130 CA THR 300 16.425 12.458 51.159 1.00 1.00 ATOM 131 CA GLN 301 16.937 8.842 52.128 1.00 1.00 ATOM 132 CA SER 302 20.147 8.545 54.146 1.00 1.00 ATOM 133 CA LEU 303 22.423 6.792 51.615 1.00 1.00 ATOM 134 CA HIS 304 21.252 9.200 48.904 1.00 1.00 ATOM 135 CA SER 305 21.977 12.179 51.131 1.00 1.00 ATOM 136 CA LEU 306 25.351 10.858 52.302 1.00 1.00 ATOM 137 CA ARG 307 26.469 10.381 48.704 1.00 1.00 TER END ################################ # # # END # # # ################################