From mailer@bialko.llnl.gov Sun Aug 11 20:08:21 2002 Date: Sun, 11 Aug 2002 20:08:13 -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 Sun Aug 11 19:40:22 PDT 2002 by Adam Zemla # # The PIN number of your submission is: PIN_530715_20617 # (PIN number is not an ACCESSION CODE) # Thank you for your submission. Your prediction has been accepted with an ACCESSION CODE: T0174SS007_1 Current information on models submitted in prediction T0174SS007 MODEL_INDEX PIN CODE DATE E-mail T0174SS007_1 PIN_530715_20617 6269-7633-6117 08/11/02 19:40:22 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 T0174 MODEL_INDEX PIN CODE DATE E-mail T0174SS007_1 PIN_530715_20617 6269-7633-6117 08/11/02 19:40:22 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 T0174 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: 417 # Number of residues with nonzero confidence: 417 # Number of METHOD records: 42 # No errors. ################################ # # # SUBMISSION # # # ################################ # # # BEGIN # # # ################################ PFRMAT SS TARGET T0174 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-765.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-960//target-align-960.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 2.253 METHOD METHOD CHAIN 1 METHOD Method 1: METHOD Prediction using SAM HMM nearest-neighbor METHOD sequence: seed-seqs-765.a2m(1) METHOD model_file: /projects/compbio/tmp/sam-nn-tmp.cc47.7427/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: Thu Aug 8 13:28:20 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-960//target-align-960.a2m METHOD METHOD guide seq name: seed-seqs-765.a2m(1), 417 bases, 91F99FFF checksum. METHOD ###end 0 MODEL 1 M C 0.601 Q C 0.4 V E 0.359 E C 0.363 A C 0.419 N C 0.586 S C 0.583 E C 0.527 R C 0.446 R E 0.419 V E 0.534 K E 0.601 I E 0.638 L E 0.618 G E 0.546 I E 0.432 D C 0.642 R C 0.601 S C 0.601 E C 0.599 N C 0.703 S C 0.705 P C 0.646 V E 0.441 L E 0.528 T E 0.573 Y E 0.573 M E 0.503 E C 0.419 T C 0.561 E C 0.651 D C 0.721 D C 0.771 P C 0.627 N C 0.595 F C 0.515 R C 0.522 N C 0.512 S C 0.489 K C 0.427 L H 0.413 A C 0.417 A C 0.487 A C 0.605 P C 0.636 H C 0.509 T H 0.361 V E 0.404 H E 0.442 M E 0.428 M H 0.387 D H 0.414 S C 0.487 G C 0.516 F E 0.357 L E 0.413 A H 0.408 I H 0.388 N H 0.392 R H 0.533 Q H 0.533 C H 0.548 L H 0.501 V H 0.466 K H 0.407 G C 0.51 K C 0.396 A E 0.481 I E 0.557 L E 0.526 A C 0.4 R C 0.546 E C 0.697 P C 0.723 K C 0.688 S C 0.683 S C 0.646 N C 0.569 E H 0.449 H H 0.427 M H 0.409 I H 0.439 D H 0.443 D C 0.48 L C 0.531 P C 0.533 K C 0.47 H C 0.48 A C 0.484 H C 0.529 D C 0.481 Q H 0.552 H H 0.466 T H 0.541 L H 0.743 S H 0.758 I H 0.779 L H 0.792 R H 0.803 D H 0.791 F H 0.771 I H 0.772 D H 0.785 Q H 0.776 L H 0.721 K H 0.641 L H 0.544 H C 0.572 N C 0.566 V C 0.418 Y E 0.53 E E 0.603 I E 0.561 N E 0.447 F E 0.438 Y C 0.484 D C 0.64 P C 0.623 L C 0.614 D C 0.658 S C 0.638 S C 0.65 G C 0.628 K C 0.49 L H 0.366 A E 0.388 V H 0.432 I H 0.521 P H 0.585 M H 0.624 L H 0.646 I H 0.658 A H 0.66 L H 0.663 W H 0.655 K H 0.655 C H 0.621 M H 0.595 L H 0.566 A H 0.464 S C 0.496 E C 0.482 T C 0.528 D C 0.494 I C 0.464 C C 0.495 D C 0.479 Q H 0.775 E H 0.798 V H 0.802 L H 0.803 K H 0.81 S H 0.8 I H 0.801 M H 0.783 N H 0.744 S H 0.716 V H 0.664 I H 0.636 A H 0.572 K H 0.536 F H 0.453 E H 0.388 L E 0.359 Q C 0.454 I C 0.574 P C 0.619 C C 0.58 K C 0.529 N C 0.47 A E 0.4 V E 0.511 I E 0.496 D C 0.378 A C 0.385 T C 0.413 L C 0.441 S C 0.562 G C 0.642 S C 0.669 R C 0.506 E C 0.432 E E 0.479 V E 0.588 H E 0.662 I E 0.733 I E 0.719 A E 0.471 E C 0.507 D C 0.677 G C 0.686 S C 0.561 L E 0.401 E C 0.435 N C 0.602 S C 0.672 N C 0.73 G C 0.703 T C 0.599 T C 0.413 E C 0.36 H H 0.352 F C 0.373 N C 0.498 K C 0.543 K C 0.568 H C 0.54 D C 0.505 L E 0.588 V E 0.679 F E 0.694 V E 0.643 K E 0.494 T C 0.506 D C 0.631 L C 0.67 H C 0.751 P C 0.514 E C 0.478 D C 0.493 F C 0.612 T C 0.659 P C 0.505 Q C 0.471 M C 0.48 F C 0.599 P C 0.529 S H 0.493 Q H 0.703 A H 0.724 K H 0.747 A H 0.768 K H 0.757 L H 0.747 L H 0.732 R H 0.734 D H 0.702 A H 0.638 F H 0.505 N C 0.56 N C 0.647 E C 0.575 E C 0.581 D C 0.511 E C 0.46 D C 0.485 T C 0.493 F C 0.608 P C 0.576 D C 0.515 I H 0.356 L E 0.404 V E 0.383 P H 0.35 A H 0.456 Y H 0.461 M H 0.453 T H 0.45 A H 0.421 H C 0.455 S C 0.505 K C 0.528 N C 0.558 R C 0.463 V C 0.402 R C 0.406 Q H 0.401 E C 0.477 D C 0.502 Y C 0.422 T E 0.427 C E 0.475 L E 0.47 E E 0.444 V E 0.427 E E 0.351 F H 0.379 D C 0.433 S H 0.532 Q H 0.731 V H 0.75 A H 0.758 L H 0.79 E H 0.796 K H 0.791 L H 0.772 M H 0.72 N H 0.657 E H 0.633 H H 0.562 E H 0.513 Q H 0.477 V H 0.418 E C 0.434 G C 0.484 F C 0.376 E E 0.416 V E 0.393 Q C 0.406 Q C 0.499 G C 0.602 G C 0.445 I E 0.574 L E 0.635 V E 0.624 A E 0.537 L E 0.477 K C 0.415 K C 0.513 D C 0.55 S C 0.534 F C 0.534 F C 0.61 D C 0.63 D H 0.664 E H 0.704 L H 0.71 I H 0.707 E H 0.713 K H 0.701 I H 0.674 A H 0.641 I H 0.647 A H 0.623 I H 0.589 A H 0.501 T H 0.432 E C 0.443 S C 0.599 R C 0.54 Q C 0.449 S C 0.431 V C 0.407 S C 0.437 S C 0.387 V E 0.405 S E 0.475 F E 0.503 D E 0.486 L E 0.541 L E 0.549 K E 0.524 L E 0.464 G C 0.552 P C 0.569 G C 0.563 A C 0.457 S C 0.354 L H 0.37 V E 0.401 T E 0.38 L H 0.383 A H 0.367 N H 0.355 S C 0.412 R C 0.476 R C 0.495 F C 0.529 E C 0.634 P C 0.609 E C 0.551 C C 0.449 R E 0.488 V E 0.593 V E 0.624 L E 0.621 Q E 0.657 I E 0.634 E E 0.603 V E 0.572 K E 0.493 P E 0.47 V C 0.433 S C 0.595 P C 0.667 G C 0.657 E C 0.561 T C 0.453 S C 0.424 S C 0.454 E C 0.469 G C 0.445 I C 0.439 S C 0.524 D C 0.536 E C 0.512 H C 0.526 H C 0.519 Y C 0.439 E C 0.447 E C 0.463 Y C 0.55 D C 0.66 E H 0.53 D H 0.501 D H 0.502 I H 0.474 M H 0.44 E H 0.467 E H 0.454 E C 0.47 E C 0.527 A C 0.598 P C 0.529 S C 0.493 A C 0.482 R C 0.492 Q C 0.516 D C 0.576 D C 0.606 T C 0.64 Y C 0.602 D C 0.661 E C 0.637 D C 0.672 E C 0.675 E C 0.734 END ################################ # # # END # # # ################################ From mailer@bialko.llnl.gov Thu Aug 15 12:12:07 2002 Date: Thu, 15 Aug 2002 12:12:02 -0700 (PDT) From: Automatic Reply To: karplus@soe.ucsc.edu Subject: T0174 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 Thu Aug 15 11:44:05 PDT 2002 by Adam Zemla # # The PIN number of your submission is: PIN_582187_24769 # (PIN number is not an ACCESSION CODE) # Thank you for your submission. Your prediction has been accepted with an ACCESSION CODE: T0174TS007_1 Current information on models submitted in prediction T0174TS007 MODEL_INDEX PIN CODE DATE E-mail T0174TS007_1 PIN_582187_24769 6269-7633-6117 08/15/02 11:44:05 casp5@bialko.llnl.gov T0174TS007_4 PIN_528847_24762 6269-7633-6117 08/15/02 11:40:09 casp5@bialko.llnl.gov T0174TS007_3 PIN_523146_24761 6269-7633-6117 08/15/02 11:39:52 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 T0174 MODEL_INDEX PIN CODE DATE E-mail T0174TS007_1 PIN_582187_24769 6269-7633-6117 08/15/02 11:44:05 casp5@bialko.llnl.gov T0174TS007_3 PIN_523146_24761 6269-7633-6117 08/15/02 11:39:52 casp5@bialko.llnl.gov T0174TS007_4 PIN_528847_24762 6269-7633-6117 08/15/02 11:40:09 casp5@bialko.llnl.gov T0174SS007_1 PIN_530715_20617 6269-7633-6117 08/11/02 19:40:22 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 T0174 AUTHOR 6269-7633-6117 # Reading MODEL 1 PARENT 1BIX # Loading PARENT structure: 1bix (chain: ) # Number of residues in PARENT structure: 275 # Reading prediction format TS (DONE) # Checking the TS prediction MODEL 1 # IMPORTANT NOTE! Not complete main chain atoms for residue M 1 # !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! # # 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 Q 2 # IMPORTANT NOTE! Not complete main chain atoms for residue V 3 # IMPORTANT NOTE! Not complete main chain atoms for residue E 4 # IMPORTANT NOTE! Not complete main chain atoms for residue A 5 # IMPORTANT NOTE! Not complete main chain atoms for residue N 6 # IMPORTANT NOTE! Not complete main chain atoms for residue S 7 # IMPORTANT NOTE! Not complete main chain atoms for residue E 8 # IMPORTANT NOTE! Not complete main chain atoms for residue R 9 # IMPORTANT NOTE! Not complete main chain atoms for residue R 10 # IMPORTANT NOTE! Not complete main chain atoms for residue V 11 # IMPORTANT NOTE! Not complete main chain atoms for residue K 12 # IMPORTANT NOTE! Not complete main chain atoms for residue I 13 # IMPORTANT NOTE! Not complete main chain atoms for residue L 14 # IMPORTANT NOTE! Not complete main chain atoms for residue G 15 # IMPORTANT NOTE! Not complete main chain atoms for residue I 16 # IMPORTANT NOTE! Not complete main chain atoms for residue D 17 # IMPORTANT NOTE! Not complete main chain atoms for residue R 18 # IMPORTANT NOTE! Not complete main chain atoms for residue S 19 # IMPORTANT NOTE! Not complete main chain atoms for residue E 20 # IMPORTANT NOTE! Not complete main chain atoms for residue N 21 # IMPORTANT NOTE! Not complete main chain atoms for residue S 22 # IMPORTANT NOTE! Not complete main chain atoms for residue P 23 # IMPORTANT NOTE! Not complete main chain atoms for residue V 24 # IMPORTANT NOTE! Not complete main chain atoms for residue L 25 # IMPORTANT NOTE! Not complete main chain atoms for residue T 26 # IMPORTANT NOTE! Not complete main chain atoms for residue Y 27 # IMPORTANT NOTE! Not complete main chain atoms for residue M 28 # IMPORTANT NOTE! Not complete main chain atoms for residue E 29 # IMPORTANT NOTE! Not complete main chain atoms for residue T 30 # IMPORTANT NOTE! Not complete main chain atoms for residue E 31 # IMPORTANT NOTE! Not complete main chain atoms for residue D 32 # IMPORTANT NOTE! Not complete main chain atoms for residue D 33 # IMPORTANT NOTE! Not complete main chain atoms for residue P 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 N 38 # IMPORTANT NOTE! Not complete main chain atoms for residue S 39 # IMPORTANT NOTE! Not complete main chain atoms for residue K 40 # IMPORTANT NOTE! Not complete main chain atoms for residue L 41 # IMPORTANT NOTE! Not complete main chain atoms for residue A 42 # IMPORTANT NOTE! Not complete main chain atoms for residue A 43 # IMPORTANT NOTE! Not complete main chain atoms for residue A 44 # IMPORTANT NOTE! Not complete main chain atoms for residue V 48 # IMPORTANT NOTE! Not complete main chain atoms for residue H 49 # IMPORTANT NOTE! Not complete main chain atoms for residue M 50 # IMPORTANT NOTE! Not complete main chain atoms for residue M 51 # IMPORTANT NOTE! Not complete main chain atoms for residue D 52 # IMPORTANT NOTE! Not complete main chain atoms for residue S 53 # IMPORTANT NOTE! Not complete main chain atoms for residue G 54 # IMPORTANT NOTE! Not complete main chain atoms for residue F 55 # IMPORTANT NOTE! Not complete main chain atoms for residue L 56 # IMPORTANT NOTE! Not complete main chain atoms for residue A 57 # IMPORTANT NOTE! Not complete main chain atoms for residue I 58 # IMPORTANT NOTE! Not complete main chain atoms for residue N 59 # IMPORTANT NOTE! Not complete main chain atoms for residue R 60 # IMPORTANT NOTE! Not complete main chain atoms for residue Q 61 # IMPORTANT NOTE! Not complete main chain atoms for residue C 62 # IMPORTANT NOTE! Not complete main chain atoms for residue L 63 # IMPORTANT NOTE! Not complete main chain atoms for residue V 64 # IMPORTANT NOTE! Not complete main chain atoms for residue K 65 # IMPORTANT NOTE! Not complete main chain atoms for residue G 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 I 69 # IMPORTANT NOTE! Not complete main chain atoms for residue L 70 # IMPORTANT NOTE! Not complete main chain atoms for residue A 71 # IMPORTANT NOTE! Not complete main chain atoms for residue R 72 # IMPORTANT NOTE! Not complete main chain atoms for residue E 73 # IMPORTANT NOTE! Not complete main chain atoms for residue P 74 # IMPORTANT NOTE! Not complete main chain atoms for residue K 75 # IMPORTANT NOTE! Not complete main chain atoms for residue S 76 # IMPORTANT NOTE! Not complete main chain atoms for residue S 77 # IMPORTANT NOTE! Not complete main chain atoms for residue N 78 # IMPORTANT NOTE! Not complete main chain atoms for residue E 79 # IMPORTANT NOTE! Not complete main chain atoms for residue H 80 # IMPORTANT NOTE! Not complete main chain atoms for residue M 81 # IMPORTANT NOTE! Not complete main chain atoms for residue I 82 # IMPORTANT NOTE! Not complete main chain atoms for residue D 83 # IMPORTANT NOTE! Not complete main chain atoms for residue D 84 # IMPORTANT NOTE! Not complete main chain atoms for residue L 85 # IMPORTANT NOTE! Not complete main chain atoms for residue A 89 # IMPORTANT NOTE! Not complete main chain atoms for residue H 90 # IMPORTANT NOTE! Not complete main chain atoms for residue D 91 # IMPORTANT NOTE! Not complete main chain atoms for residue Q 92 # IMPORTANT NOTE! Not complete main chain atoms for residue H 93 # IMPORTANT NOTE! Not complete main chain atoms for residue T 94 # IMPORTANT NOTE! Not complete main chain atoms for residue L 95 # IMPORTANT NOTE! Not complete main chain atoms for residue S 96 # IMPORTANT NOTE! Not complete main chain atoms for residue I 97 # IMPORTANT NOTE! Not complete main chain atoms for residue L 98 # IMPORTANT NOTE! Not complete main chain atoms for residue R 99 # IMPORTANT NOTE! Not complete main chain atoms for residue D 100 # IMPORTANT NOTE! Not complete main chain atoms for residue F 101 # IMPORTANT NOTE! Not complete main chain atoms for residue I 102 # IMPORTANT NOTE! Not complete main chain atoms for residue N 109 # IMPORTANT NOTE! Not complete main chain atoms for residue V 110 # IMPORTANT NOTE! Not complete main chain atoms for residue Y 111 # IMPORTANT NOTE! Not complete main chain atoms for residue E 112 # IMPORTANT NOTE! Not complete main chain atoms for residue I 113 # IMPORTANT NOTE! Not complete main chain atoms for residue N 114 # IMPORTANT NOTE! Not complete main chain atoms for residue F 115 # IMPORTANT NOTE! Not complete main chain atoms for residue Y 116 # IMPORTANT NOTE! Not complete main chain atoms for residue D 117 # IMPORTANT NOTE! Not complete main chain atoms for residue P 118 # IMPORTANT NOTE! Not complete main chain atoms for residue L 119 # IMPORTANT NOTE! Not complete main chain atoms for residue D 120 # IMPORTANT NOTE! Not complete main chain atoms for residue S 121 # IMPORTANT NOTE! Not complete main chain atoms for residue S 122 # IMPORTANT NOTE! Not complete main chain atoms for residue G 123 # IMPORTANT NOTE! Not complete main chain atoms for residue K 124 # IMPORTANT NOTE! Not complete main chain atoms for residue L 125 # IMPORTANT NOTE! Not complete main chain atoms for residue K 136 # IMPORTANT NOTE! Not complete main chain atoms for residue C 137 # IMPORTANT NOTE! Not complete main chain atoms for residue M 138 # IMPORTANT NOTE! Not complete main chain atoms for residue L 139 # IMPORTANT NOTE! Not complete main chain atoms for residue A 140 # IMPORTANT NOTE! Not complete main chain atoms for residue S 141 # IMPORTANT NOTE! Not complete main chain atoms for residue E 142 # IMPORTANT NOTE! Not complete main chain atoms for residue T 143 # IMPORTANT NOTE! Not complete main chain atoms for residue D 144 # IMPORTANT NOTE! Not complete main chain atoms for residue I 145 # IMPORTANT NOTE! Not complete main chain atoms for residue C 146 # IMPORTANT NOTE! Not complete main chain atoms for residue D 147 # IMPORTANT NOTE! Not complete main chain atoms for residue Q 148 # IMPORTANT NOTE! Not complete main chain atoms for residue E 149 # IMPORTANT NOTE! Not complete main chain atoms for residue V 150 # IMPORTANT NOTE! Not complete main chain atoms for residue L 151 # IMPORTANT NOTE! Not complete main chain atoms for residue K 152 # IMPORTANT NOTE! Not complete main chain atoms for residue Q 165 # IMPORTANT NOTE! Not complete main chain atoms for residue I 166 # IMPORTANT NOTE! Not complete main chain atoms for residue P 167 # IMPORTANT NOTE! Not complete main chain atoms for residue C 168 # IMPORTANT NOTE! Not complete main chain atoms for residue K 169 # IMPORTANT NOTE! Not complete main chain atoms for residue N 170 # IMPORTANT NOTE! Not complete main chain atoms for residue A 171 # IMPORTANT NOTE! Not complete main chain atoms for residue V 172 # IMPORTANT NOTE! Not complete main chain atoms for residue I 173 # IMPORTANT NOTE! Not complete main chain atoms for residue D 174 # IMPORTANT NOTE! Not complete main chain atoms for residue A 175 # IMPORTANT NOTE! Not complete main chain atoms for residue T 176 # IMPORTANT NOTE! Not complete main chain atoms for residue L 177 # IMPORTANT NOTE! Not complete main chain atoms for residue S 178 # IMPORTANT NOTE! Not complete main chain atoms for residue G 179 # IMPORTANT NOTE! Not complete main chain atoms for residue S 180 # IMPORTANT NOTE! Not complete main chain atoms for residue R 181 # IMPORTANT NOTE! Not complete main chain atoms for residue E 182 # IMPORTANT NOTE! Not complete main chain atoms for residue E 183 # IMPORTANT NOTE! Not complete main chain atoms for residue V 184 # IMPORTANT NOTE! Not complete main chain atoms for residue H 185 # IMPORTANT NOTE! Not complete main chain atoms for residue I 186 # IMPORTANT NOTE! Not complete main chain atoms for residue I 187 # IMPORTANT NOTE! Not complete main chain atoms for residue A 188 # IMPORTANT NOTE! Not complete main chain atoms for residue E 189 # IMPORTANT NOTE! Not complete main chain atoms for residue D 190 # IMPORTANT NOTE! Not complete main chain atoms for residue G 191 # IMPORTANT NOTE! Not complete main chain atoms for residue S 192 # IMPORTANT NOTE! Not complete main chain atoms for residue L 193 # IMPORTANT NOTE! Not complete main chain atoms for residue E 194 # IMPORTANT NOTE! Not complete main chain atoms for residue N 195 # IMPORTANT NOTE! Not complete main chain atoms for residue S 196 # IMPORTANT NOTE! Not complete main chain atoms for residue N 197 # IMPORTANT NOTE! Not complete main chain atoms for residue G 198 # IMPORTANT NOTE! Not complete main chain atoms for residue T 199 # IMPORTANT NOTE! Not complete main chain atoms for residue T 200 # IMPORTANT NOTE! Not complete main chain atoms for residue P 218 # IMPORTANT NOTE! Not complete main chain atoms for residue E 219 # IMPORTANT NOTE! Not complete main chain atoms for residue D 220 # IMPORTANT NOTE! Not complete main chain atoms for residue F 221 # IMPORTANT NOTE! Not complete main chain atoms for residue T 222 # IMPORTANT NOTE! Not complete main chain atoms for residue P 223 # IMPORTANT NOTE! Not complete main chain atoms for residue Q 224 # IMPORTANT NOTE! Not complete main chain atoms for residue M 225 # IMPORTANT NOTE! Not complete main chain atoms for residue F 226 # IMPORTANT NOTE! Not complete main chain atoms for residue P 227 # IMPORTANT NOTE! Not complete main chain atoms for residue S 228 # IMPORTANT NOTE! Not complete main chain atoms for residue Q 229 # IMPORTANT NOTE! Not complete main chain atoms for residue A 230 # IMPORTANT NOTE! Not complete main chain atoms for residue K 231 # IMPORTANT NOTE! Not complete main chain atoms for residue A 232 # IMPORTANT NOTE! Not complete main chain atoms for residue K 233 # IMPORTANT NOTE! Not complete main chain atoms for residue L 234 # IMPORTANT NOTE! Not complete main chain atoms for residue L 235 # IMPORTANT NOTE! Not complete main chain atoms for residue R 236 # IMPORTANT NOTE! Not complete main chain atoms for residue D 237 # IMPORTANT NOTE! Not complete main chain atoms for residue A 238 # IMPORTANT NOTE! Not complete main chain atoms for residue F 239 # IMPORTANT NOTE! Not complete main chain atoms for residue N 240 # IMPORTANT NOTE! Not complete main chain atoms for residue N 241 # IMPORTANT NOTE! Not complete main chain atoms for residue E 242 # IMPORTANT NOTE! Not complete main chain atoms for residue E 243 # IMPORTANT NOTE! Not complete main chain atoms for residue D 244 # IMPORTANT NOTE! Not complete main chain atoms for residue E 245 # IMPORTANT NOTE! Not complete main chain atoms for residue D 246 # IMPORTANT NOTE! Not complete main chain atoms for residue T 247 # IMPORTANT NOTE! Not complete main chain atoms for residue F 248 # IMPORTANT NOTE! Not complete main chain atoms for residue P 249 # IMPORTANT NOTE! Not complete main chain atoms for residue D 250 # IMPORTANT NOTE! Not complete main chain atoms for residue I 251 # IMPORTANT NOTE! Not complete main chain atoms for residue Y 256 # IMPORTANT NOTE! Not complete main chain atoms for residue M 257 # IMPORTANT NOTE! Not complete main chain atoms for residue T 258 # IMPORTANT NOTE! Not complete main chain atoms for residue A 259 # IMPORTANT NOTE! Not complete main chain atoms for residue H 260 # IMPORTANT NOTE! Not complete main chain atoms for residue S 261 # IMPORTANT NOTE! Not complete main chain atoms for residue K 262 # IMPORTANT NOTE! Not complete main chain atoms for residue N 263 # IMPORTANT NOTE! Not complete main chain atoms for residue R 264 # IMPORTANT NOTE! Not complete main chain atoms for residue V 265 # IMPORTANT NOTE! Not complete main chain atoms for residue R 266 # IMPORTANT NOTE! Not complete main chain atoms for residue Q 267 # IMPORTANT NOTE! Not complete main chain atoms for residue E 268 # IMPORTANT NOTE! Not complete main chain atoms for residue D 269 # IMPORTANT NOTE! Not complete main chain atoms for residue Y 270 # IMPORTANT NOTE! Not complete main chain atoms for residue T 271 # IMPORTANT NOTE! Not complete main chain atoms for residue C 272 # IMPORTANT NOTE! Not complete main chain atoms for residue L 273 # IMPORTANT NOTE! Not complete main chain atoms for residue E 274 # IMPORTANT NOTE! Not complete main chain atoms for residue V 275 # IMPORTANT NOTE! Not complete main chain atoms for residue E 276 # IMPORTANT NOTE! Not complete main chain atoms for residue F 277 # IMPORTANT NOTE! Not complete main chain atoms for residue D 278 # IMPORTANT NOTE! Not complete main chain atoms for residue S 279 # IMPORTANT NOTE! Not complete main chain atoms for residue Q 280 # IMPORTANT NOTE! Not complete main chain atoms for residue V 281 # IMPORTANT NOTE! Not complete main chain atoms for residue A 282 # IMPORTANT NOTE! Not complete main chain atoms for residue L 283 # IMPORTANT NOTE! Not complete main chain atoms for residue E 284 # IMPORTANT NOTE! Not complete main chain atoms for residue K 285 # IMPORTANT NOTE! Not complete main chain atoms for residue L 286 # IMPORTANT NOTE! Not complete main chain atoms for residue M 287 # IMPORTANT NOTE! Not complete main chain atoms for residue N 288 # IMPORTANT NOTE! Not complete main chain atoms for residue E 289 # IMPORTANT NOTE! Not complete main chain atoms for residue H 290 # IMPORTANT NOTE! Not complete main chain atoms for residue E 291 # IMPORTANT NOTE! Not complete main chain atoms for residue Q 292 # IMPORTANT NOTE! Not complete main chain atoms for residue V 293 # IMPORTANT NOTE! Not complete main chain atoms for residue E 294 # IMPORTANT NOTE! Not complete main chain atoms for residue G 295 # IMPORTANT NOTE! Not complete main chain atoms for residue F 296 # IMPORTANT NOTE! Not complete main chain atoms for residue E 297 # IMPORTANT NOTE! Not complete main chain atoms for residue V 298 # IMPORTANT NOTE! Not complete main chain atoms for residue Q 299 # Checking the TS prediction MODEL 1 (DONE) # MODEL index: 1 # Target name: T0174 # Total number of residues in target: 417 # Total number of residues in model: 244 # Total number of atoms in model: 244 # Number of atoms with 1.0 occupancy: 244 # Number of fragments in model: 1 # Number of METHOD records: 1 # No errors. # Number of Warnings: 244 ################################ # # # SUBMISSION # # # ################################ # # # BEGIN # # # ################################ PFRMAT TS TARGET T0174 AUTHOR 6269-7633-6117 METHOD CAFASP MODEL 1 PARENT 1BIX ATOM 62 CA MET 1 32.461 15.855 10.566 1.00 1.00 ATOM 63 CA GLN 2 29.589 13.418 10.880 1.00 1.00 ATOM 64 CA VAL 3 30.732 9.872 11.832 1.00 1.00 ATOM 65 CA GLU 4 28.268 6.919 11.854 1.00 1.00 ATOM 66 CA ALA 5 28.965 3.525 13.478 1.00 1.00 ATOM 67 CA ASN 6 26.773 0.445 13.101 1.00 1.00 ATOM 74 CA SER 7 21.935 -9.531 5.335 1.00 1.00 ATOM 75 CA GLU 8 22.029 -5.854 6.355 1.00 1.00 ATOM 76 CA ARG 9 22.211 -4.592 2.707 1.00 1.00 ATOM 77 CA ARG 10 19.162 -6.762 2.061 1.00 1.00 ATOM 78 CA VAL 11 17.341 -5.186 4.998 1.00 1.00 ATOM 79 CA LYS 12 17.903 -1.793 3.331 1.00 1.00 ATOM 80 CA ILE 13 20.679 -0.648 5.600 1.00 1.00 ATOM 81 CA LEU 14 22.430 1.213 2.752 1.00 1.00 ATOM 82 CA GLY 15 19.431 3.443 2.102 1.00 1.00 ATOM 83 CA ILE 16 19.368 4.558 5.702 1.00 1.00 ATOM 84 CA ASP 17 23.094 5.397 5.380 1.00 1.00 ATOM 85 CA ARG 18 22.462 7.279 2.126 1.00 1.00 ATOM 86 CA SER 19 19.890 9.308 4.146 1.00 1.00 ATOM 87 CA GLU 20 22.242 9.782 7.089 1.00 1.00 ATOM 88 CA ASN 21 24.963 11.049 4.695 1.00 1.00 ATOM 89 CA SER 22 27.857 10.703 7.145 1.00 1.00 ATOM 90 CA PRO 23 31.435 11.547 6.093 1.00 1.00 ATOM 91 CA VAL 24 32.770 8.300 7.665 1.00 1.00 ATOM 92 CA LEU 25 30.770 5.062 8.135 1.00 1.00 ATOM 93 CA THR 26 32.135 2.398 10.494 1.00 1.00 ATOM 94 CA TYR 27 30.601 -1.113 10.283 1.00 1.00 ATOM 95 CA MET 28 31.041 -4.041 12.682 1.00 1.00 ATOM 96 CA GLU 29 30.276 -7.724 12.210 1.00 1.00 ATOM 97 CA THR 30 30.263 -7.784 8.421 1.00 1.00 ATOM 98 CA GLU 31 30.471 -11.664 8.387 1.00 1.00 ATOM 99 CA ASP 32 31.888 -11.641 4.803 1.00 1.00 ATOM 100 CA ASP 33 33.131 -14.885 3.183 1.00 1.00 ATOM 101 CA PRO 34 34.385 -14.824 -0.420 1.00 1.00 ATOM 102 CA ASN 35 36.566 -12.974 -2.929 1.00 1.00 ATOM 103 CA PHE 36 34.096 -10.124 -3.453 1.00 1.00 ATOM 104 CA ARG 37 32.072 -7.598 -1.449 1.00 1.00 ATOM 105 CA ASN 38 28.482 -6.633 -2.378 1.00 1.00 ATOM 106 CA SER 39 28.286 -4.502 -5.530 1.00 1.00 ATOM 107 CA LYS 40 26.069 -1.992 -3.691 1.00 1.00 ATOM 108 CA LEU 41 29.174 -0.671 -1.845 1.00 1.00 ATOM 109 CA ALA 42 30.587 0.551 -5.178 1.00 1.00 ATOM 110 CA ALA 43 27.527 2.891 -5.540 1.00 1.00 ATOM 111 CA ALA 44 28.809 5.211 -2.745 1.00 1.00 ATOM 112 CA VAL 48 30.604 8.203 -4.351 1.00 1.00 ATOM 113 CA HIS 49 30.335 9.972 -0.970 1.00 1.00 ATOM 114 CA MET 50 32.114 7.128 0.923 1.00 1.00 ATOM 115 CA MET 51 34.500 6.014 -1.837 1.00 1.00 ATOM 116 CA ASP 52 37.538 5.196 0.309 1.00 1.00 ATOM 117 CA SER 53 36.681 1.820 1.870 1.00 1.00 ATOM 118 CA GLY 54 38.772 -0.397 4.161 1.00 1.00 ATOM 119 CA PHE 55 37.910 -3.884 5.311 1.00 1.00 ATOM 120 CA LEU 56 39.247 -6.489 7.759 1.00 1.00 ATOM 121 CA ALA 57 37.830 -10.017 8.171 1.00 1.00 ATOM 122 CA ILE 58 39.210 -13.124 10.005 1.00 1.00 ATOM 123 CA ASN 59 42.304 -14.776 8.571 1.00 1.00 ATOM 124 CA ARG 60 40.094 -17.903 8.053 1.00 1.00 ATOM 125 CA GLN 61 37.188 -15.798 6.698 1.00 1.00 ATOM 126 CA CYS 62 33.987 -17.769 7.479 1.00 1.00 ATOM 127 CA LEU 63 30.850 -15.722 8.344 1.00 1.00 ATOM 128 CA VAL 64 32.228 -14.449 11.669 1.00 1.00 ATOM 129 CA LYS 65 33.163 -10.985 13.007 1.00 1.00 ATOM 130 CA GLY 66 34.665 -8.514 10.460 1.00 1.00 ATOM 131 CA LYS 67 34.786 -4.672 10.339 1.00 1.00 ATOM 132 CA ALA 68 34.548 -1.912 7.703 1.00 1.00 ATOM 133 CA ILE 69 35.465 1.760 7.482 1.00 1.00 ATOM 134 CA LEU 70 34.206 3.850 4.551 1.00 1.00 ATOM 135 CA ALA 71 35.334 7.516 4.334 1.00 1.00 ATOM 136 CA ARG 72 34.456 10.496 2.063 1.00 1.00 ATOM 137 CA GLU 73 38.022 11.718 2.296 1.00 1.00 ATOM 138 CA PRO 74 41.187 9.679 2.134 1.00 1.00 ATOM 139 CA LYS 75 42.828 9.104 5.520 1.00 1.00 ATOM 140 CA SER 76 46.502 9.793 5.808 1.00 1.00 ATOM 141 CA SER 77 46.976 6.163 6.822 1.00 1.00 ATOM 142 CA ASN 78 44.853 3.025 7.421 1.00 1.00 ATOM 143 CA GLU 79 46.271 0.208 9.637 1.00 1.00 ATOM 144 CA HIS 80 44.760 -2.985 10.937 1.00 1.00 ATOM 145 CA MET 81 44.688 -4.602 14.293 1.00 1.00 ATOM 146 CA ILE 82 46.260 -3.392 17.492 1.00 1.00 ATOM 147 CA ASP 83 49.830 -4.638 17.001 1.00 1.00 ATOM 148 CA ASP 84 49.242 -7.741 19.043 1.00 1.00 ATOM 149 CA LEU 85 49.152 -10.960 16.954 1.00 1.00 ATOM 150 CA ALA 89 46.871 -13.112 19.145 1.00 1.00 ATOM 151 CA HIS 90 44.378 -10.199 19.125 1.00 1.00 ATOM 152 CA ASP 91 44.643 -9.509 15.422 1.00 1.00 ATOM 153 CA GLN 92 43.323 -12.691 13.876 1.00 1.00 ATOM 154 CA HIS 93 39.623 -11.929 13.922 1.00 1.00 ATOM 155 CA THR 94 39.199 -8.821 11.824 1.00 1.00 ATOM 156 CA LEU 95 38.108 -6.618 14.639 1.00 1.00 ATOM 157 CA SER 96 39.998 -3.387 14.305 1.00 1.00 ATOM 158 CA ILE 97 40.669 -0.692 11.742 1.00 1.00 ATOM 159 CA LEU 98 42.615 2.515 12.500 1.00 1.00 ATOM 160 CA ARG 99 42.131 5.490 10.120 1.00 1.00 ATOM 161 CA ASP 100 44.452 8.407 10.749 1.00 1.00 ATOM 162 CA PHE 101 43.205 11.885 9.747 1.00 1.00 ATOM 163 CA ILE 102 44.869 15.359 9.963 1.00 1.00 ATOM 164 CA ASN 109 43.478 16.409 13.305 1.00 1.00 ATOM 165 CA VAL 110 42.595 13.008 14.860 1.00 1.00 ATOM 166 CA TYR 111 42.814 9.179 14.525 1.00 1.00 ATOM 167 CA GLU 112 39.657 7.099 14.202 1.00 1.00 ATOM 168 CA ILE 113 39.499 3.480 15.434 1.00 1.00 ATOM 169 CA ASN 114 36.499 1.213 14.807 1.00 1.00 ATOM 170 CA PHE 115 36.343 -2.024 16.807 1.00 1.00 ATOM 171 CA TYR 116 34.138 -5.009 17.300 1.00 1.00 ATOM 172 CA ASP 117 35.256 -6.163 20.783 1.00 1.00 ATOM 173 CA PRO 118 35.318 -9.931 21.497 1.00 1.00 ATOM 174 CA LEU 119 32.106 -11.000 23.178 1.00 1.00 ATOM 175 CA ASP 120 32.738 -12.745 26.570 1.00 1.00 ATOM 176 CA SER 121 30.533 -15.649 25.370 1.00 1.00 ATOM 177 CA SER 122 27.615 -17.842 26.431 1.00 1.00 ATOM 178 CA GLY 123 28.453 -19.181 29.866 1.00 1.00 ATOM 179 CA LYS 124 31.274 -16.631 30.026 1.00 1.00 ATOM 180 CA LEU 125 33.550 -19.250 28.361 1.00 1.00 ATOM 181 CA LYS 136 35.548 -16.455 26.692 1.00 1.00 ATOM 182 CA CYS 137 35.762 -14.081 29.683 1.00 1.00 ATOM 183 CA MET 138 39.415 -14.721 30.551 1.00 1.00 ATOM 184 CA LEU 139 40.402 -13.924 26.936 1.00 1.00 ATOM 185 CA ALA 140 38.217 -10.815 26.767 1.00 1.00 ATOM 186 CA SER 141 40.115 -9.452 29.831 1.00 1.00 ATOM 187 CA GLU 142 43.373 -10.132 28.038 1.00 1.00 ATOM 188 CA THR 143 41.902 -8.370 24.965 1.00 1.00 ATOM 189 CA ASP 144 40.635 -5.344 27.041 1.00 1.00 ATOM 190 CA ILE 145 44.015 -4.938 28.560 1.00 1.00 ATOM 191 CA CYS 146 45.848 -5.076 25.221 1.00 1.00 ATOM 192 CA ASP 147 43.257 -2.866 23.462 1.00 1.00 ATOM 193 CA GLN 148 43.488 -0.205 26.179 1.00 1.00 ATOM 194 CA GLU 149 47.257 -0.054 26.029 1.00 1.00 ATOM 195 CA VAL 150 47.162 0.215 22.207 1.00 1.00 ATOM 196 CA LEU 151 44.711 3.139 22.340 1.00 1.00 ATOM 197 CA LYS 152 46.656 4.858 25.066 1.00 1.00 ATOM 199 CA GLN 165 47.743 6.075 19.688 1.00 1.00 ATOM 200 CA ILE 166 46.094 8.780 21.779 1.00 1.00 ATOM 201 CA PRO 167 49.559 9.908 22.940 1.00 1.00 ATOM 202 CA CYS 168 50.465 11.043 19.383 1.00 1.00 ATOM 203 CA LYS 169 47.056 12.411 18.210 1.00 1.00 ATOM 204 CA ASN 170 43.498 13.019 19.620 1.00 1.00 ATOM 205 CA ALA 171 41.545 9.789 19.469 1.00 1.00 ATOM 206 CA VAL 172 37.969 8.831 18.568 1.00 1.00 ATOM 207 CA ILE 173 37.050 5.155 19.203 1.00 1.00 ATOM 208 CA ASP 174 33.704 3.885 18.048 1.00 1.00 ATOM 209 CA ALA 175 32.109 0.567 17.622 1.00 1.00 ATOM 210 CA THR 176 30.399 -2.230 19.366 1.00 1.00 ATOM 211 CA LEU 177 32.439 -2.488 22.511 1.00 1.00 ATOM 212 CA SER 178 30.420 -5.418 24.010 1.00 1.00 ATOM 213 CA GLY 179 29.719 -3.896 27.384 1.00 1.00 ATOM 214 CA SER 180 26.946 -1.850 28.917 1.00 1.00 ATOM 215 CA ARG 181 29.170 0.225 31.193 1.00 1.00 ATOM 216 CA GLU 182 26.667 1.235 33.798 1.00 1.00 ATOM 217 CA GLU 183 23.318 0.207 35.271 1.00 1.00 ATOM 218 CA VAL 184 21.682 2.911 33.162 1.00 1.00 ATOM 219 CA HIS 185 23.193 1.284 30.051 1.00 1.00 ATOM 220 CA ILE 186 20.819 -1.722 29.972 1.00 1.00 ATOM 221 CA ILE 187 17.143 -2.267 30.789 1.00 1.00 ATOM 222 CA ALA 188 17.757 -5.234 33.169 1.00 1.00 ATOM 223 CA GLU 189 20.906 -4.652 35.234 1.00 1.00 ATOM 224 CA ASP 190 19.953 -6.976 38.194 1.00 1.00 ATOM 225 CA GLY 191 19.376 -9.946 35.915 1.00 1.00 ATOM 226 CA SER 192 22.555 -9.658 33.814 1.00 1.00 ATOM 227 CA LEU 193 25.353 -9.224 36.338 1.00 1.00 ATOM 228 CA GLU 194 26.609 -12.675 35.425 1.00 1.00 ATOM 229 CA ASN 195 25.919 -12.530 31.653 1.00 1.00 ATOM 230 CA SER 196 28.295 -11.491 28.845 1.00 1.00 ATOM 231 CA ASN 197 28.278 -7.711 28.446 1.00 1.00 ATOM 232 CA GLY 198 27.571 -6.854 32.074 1.00 1.00 ATOM 233 CA THR 199 30.038 -8.678 34.170 1.00 1.00 ATOM 234 CA THR 200 32.145 -6.882 36.764 1.00 1.00 ATOM 236 CA PRO 218 33.804 -6.188 31.522 1.00 1.00 ATOM 237 CA GLU 219 32.416 -3.127 33.321 1.00 1.00 ATOM 238 CA ASP 220 35.752 -2.599 35.049 1.00 1.00 ATOM 239 CA PHE 221 37.433 -2.992 31.718 1.00 1.00 ATOM 240 CA THR 222 35.285 -0.254 30.193 1.00 1.00 ATOM 241 CA PRO 223 35.830 2.098 33.200 1.00 1.00 ATOM 242 CA GLN 224 39.544 1.363 32.958 1.00 1.00 ATOM 243 CA MET 225 39.629 2.227 29.193 1.00 1.00 ATOM 244 CA PHE 226 38.167 5.661 30.019 1.00 1.00 ATOM 245 CA PRO 227 40.747 6.218 32.775 1.00 1.00 ATOM 246 CA SER 228 43.912 4.991 31.009 1.00 1.00 ATOM 247 CA GLN 229 43.688 6.542 27.537 1.00 1.00 ATOM 248 CA ALA 230 42.026 8.826 28.784 1.00 1.00 ATOM 249 CA LYS 231 38.664 8.739 26.927 1.00 1.00 ATOM 250 CA ALA 232 35.240 10.294 27.533 1.00 1.00 ATOM 251 CA LYS 233 31.943 8.555 26.680 1.00 1.00 ATOM 252 CA LEU 234 30.435 11.116 24.301 1.00 1.00 ATOM 253 CA LEU 235 26.716 10.223 24.713 1.00 1.00 ATOM 254 CA ARG 236 26.904 9.894 28.520 1.00 1.00 ATOM 255 CA ASP 237 29.002 13.045 28.774 1.00 1.00 ATOM 256 CA ALA 238 26.136 14.908 27.038 1.00 1.00 ATOM 257 CA PHE 239 23.148 13.053 28.589 1.00 1.00 ATOM 258 CA ASN 240 24.516 11.889 31.972 1.00 1.00 ATOM 259 CA ASN 241 21.126 11.070 33.448 1.00 1.00 ATOM 260 CA GLU 242 19.074 9.977 30.434 1.00 1.00 ATOM 261 CA GLU 243 17.938 6.400 30.859 1.00 1.00 ATOM 262 CA ASP 244 16.613 3.860 28.341 1.00 1.00 ATOM 263 CA GLU 245 19.076 4.888 25.636 1.00 1.00 ATOM 264 CA ASP 246 20.033 1.576 24.036 1.00 1.00 ATOM 265 CA THR 247 21.745 0.496 20.805 1.00 1.00 ATOM 266 CA PHE 248 21.006 -3.266 20.879 1.00 1.00 ATOM 267 CA PRO 249 17.919 -5.388 21.574 1.00 1.00 ATOM 268 CA ASP 250 17.899 -9.176 21.161 1.00 1.00 ATOM 269 CA ILE 251 15.989 -10.408 18.135 1.00 1.00 ATOM 270 CA TYR 256 14.399 -12.960 20.513 1.00 1.00 ATOM 271 CA MET 257 11.011 -12.017 22.007 1.00 1.00 ATOM 272 CA THR 258 10.628 -8.591 20.186 1.00 1.00 ATOM 273 CA ALA 259 12.830 -6.796 22.724 1.00 1.00 ATOM 274 CA HIS 260 13.285 -3.813 20.408 1.00 1.00 ATOM 275 CA SER 261 9.592 -3.022 20.627 1.00 1.00 ATOM 276 CA LYS 262 9.476 -3.372 24.447 1.00 1.00 ATOM 277 CA ASN 263 12.771 -1.358 24.454 1.00 1.00 ATOM 278 CA ARG 264 14.462 -4.070 26.489 1.00 1.00 ATOM 279 CA VAL 265 18.080 -3.420 25.386 1.00 1.00 ATOM 280 CA ARG 266 21.721 -2.738 26.056 1.00 1.00 ATOM 281 CA GLN 267 23.831 0.274 25.059 1.00 1.00 ATOM 282 CA GLU 268 26.830 -1.533 23.530 1.00 1.00 ATOM 283 CA ASP 269 27.928 0.900 20.846 1.00 1.00 ATOM 284 CA TYR 270 29.866 4.023 21.720 1.00 1.00 ATOM 285 CA THR 271 31.872 6.965 20.449 1.00 1.00 ATOM 286 CA CYS 272 34.691 7.313 22.978 1.00 1.00 ATOM 287 CA LEU 273 36.898 10.440 22.683 1.00 1.00 ATOM 288 CA GLU 274 40.018 12.101 23.850 1.00 1.00 ATOM 289 CA VAL 275 39.270 14.853 26.351 1.00 1.00 ATOM 290 CA GLU 276 41.069 17.248 24.019 1.00 1.00 ATOM 291 CA PHE 277 38.203 16.672 21.554 1.00 1.00 ATOM 297 CA ASP 278 26.353 15.685 19.608 1.00 1.00 ATOM 298 CA SER 279 26.361 11.851 20.009 1.00 1.00 ATOM 299 CA GLN 280 23.136 10.289 18.621 1.00 1.00 ATOM 300 CA VAL 281 21.378 6.947 18.866 1.00 1.00 ATOM 301 CA ALA 282 19.364 6.336 15.764 1.00 1.00 ATOM 302 CA LEU 283 16.770 4.176 17.522 1.00 1.00 ATOM 303 CA GLU 284 14.480 4.070 14.474 1.00 1.00 ATOM 304 CA LYS 285 16.936 2.746 11.846 1.00 1.00 ATOM 305 CA LEU 286 16.248 -0.909 11.034 1.00 1.00 ATOM 306 CA MET 287 18.379 -3.535 9.406 1.00 1.00 ATOM 307 CA ASN 288 20.090 -5.166 12.361 1.00 1.00 ATOM 308 CA GLU 289 19.708 -6.006 16.110 1.00 1.00 ATOM 309 CA HIS 290 21.860 -2.869 16.697 1.00 1.00 ATOM 310 CA GLU 291 20.823 0.594 15.635 1.00 1.00 ATOM 311 CA GLN 292 23.416 3.067 14.327 1.00 1.00 ATOM 312 CA VAL 293 25.000 5.714 16.490 1.00 1.00 ATOM 313 CA GLU 294 26.203 9.062 15.063 1.00 1.00 ATOM 314 CA GLY 295 28.856 11.586 16.162 1.00 1.00 ATOM 315 CA PHE 296 29.045 15.353 15.108 1.00 1.00 ATOM 316 CA GLU 297 32.425 17.072 15.537 1.00 1.00 ATOM 317 CA VAL 298 33.532 20.647 14.693 1.00 1.00 ATOM 318 CA GLN 299 37.156 20.228 13.658 1.00 1.00 TER END ################################ # # # END # # # ################################ From mailer@bialko.llnl.gov Thu Aug 15 12:14:18 2002 Date: Thu, 15 Aug 2002 12:14:12 -0700 (PDT) From: Automatic Reply To: karplus@soe.ucsc.edu Subject: T0174 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 Thu Aug 15 11:46:11 PDT 2002 by Adam Zemla # # The PIN number of your submission is: PIN_588458_24776 # (PIN number is not an ACCESSION CODE) # Thank you for your submission. Your prediction has been accepted with an ACCESSION CODE: T0174TS007_2 Current information on models submitted in prediction T0174TS007 MODEL_INDEX PIN CODE DATE E-mail T0174TS007_2 PIN_588458_24776 6269-7633-6117 08/15/02 11:46:11 casp5@bialko.llnl.gov T0174TS007_1 PIN_582187_24769 6269-7633-6117 08/15/02 11:44:05 casp5@bialko.llnl.gov T0174TS007_4 PIN_528847_24762 6269-7633-6117 08/15/02 11:40:09 casp5@bialko.llnl.gov T0174TS007_3 PIN_523146_24761 6269-7633-6117 08/15/02 11:39:52 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 T0174 MODEL_INDEX PIN CODE DATE E-mail T0174TS007_1 PIN_582187_24769 6269-7633-6117 08/15/02 11:44:05 casp5@bialko.llnl.gov T0174TS007_2 PIN_588458_24776 6269-7633-6117 08/15/02 11:46:11 casp5@bialko.llnl.gov T0174TS007_3 PIN_523146_24761 6269-7633-6117 08/15/02 11:39:52 casp5@bialko.llnl.gov T0174TS007_4 PIN_528847_24762 6269-7633-6117 08/15/02 11:40:09 casp5@bialko.llnl.gov T0174SS007_1 PIN_530715_20617 6269-7633-6117 08/11/02 19:40:22 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 T0174 AUTHOR 6269-7633-6117 # Reading MODEL 2 PARENT 1I4W_A # Loading PARENT structure: 1i4w (chain: A) # Number of residues in PARENT structure: 322 # Reading prediction format TS (DONE) # Checking the TS prediction MODEL 2 # IMPORTANT NOTE! Not complete main chain atoms for residue L 340 # !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! # # 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 L 341 # IMPORTANT NOTE! Not complete main chain atoms for residue K 342 # IMPORTANT NOTE! Not complete main chain atoms for residue L 343 # IMPORTANT NOTE! Not complete main chain atoms for residue G 344 # IMPORTANT NOTE! Not complete main chain atoms for residue P 345 # IMPORTANT NOTE! Not complete main chain atoms for residue G 346 # IMPORTANT NOTE! Not complete main chain atoms for residue A 347 # IMPORTANT NOTE! Not complete main chain atoms for residue S 348 # IMPORTANT NOTE! Not complete main chain atoms for residue L 349 # IMPORTANT NOTE! Not complete main chain atoms for residue V 350 # IMPORTANT NOTE! Not complete main chain atoms for residue T 351 # IMPORTANT NOTE! Not complete main chain atoms for residue L 352 # IMPORTANT NOTE! Not complete main chain atoms for residue A 353 # IMPORTANT NOTE! Not complete main chain atoms for residue N 354 # IMPORTANT NOTE! Not complete main chain atoms for residue S 355 # IMPORTANT NOTE! Not complete main chain atoms for residue R 356 # IMPORTANT NOTE! Not complete main chain atoms for residue R 357 # IMPORTANT NOTE! Not complete main chain atoms for residue F 358 # IMPORTANT NOTE! Not complete main chain atoms for residue E 359 # IMPORTANT NOTE! Not complete main chain atoms for residue P 360 # IMPORTANT NOTE! Not complete main chain atoms for residue E 361 # IMPORTANT NOTE! Not complete main chain atoms for residue C 362 # IMPORTANT NOTE! Not complete main chain atoms for residue R 363 # IMPORTANT NOTE! Not complete main chain atoms for residue V 364 # IMPORTANT NOTE! Not complete main chain atoms for residue V 365 # IMPORTANT NOTE! Not complete main chain atoms for residue L 366 # IMPORTANT NOTE! Not complete main chain atoms for residue Q 367 # IMPORTANT NOTE! Not complete main chain atoms for residue I 368 # IMPORTANT NOTE! Not complete main chain atoms for residue E 369 # Checking the TS prediction MODEL 2 (DONE) # MODEL index: 2 # Target name: T0174 # Total number of residues in target: 417 # Total number of residues in model: 30 # Total number of atoms in model: 30 # Number of atoms with 1.0 occupancy: 30 # Number of fragments in model: 1 # Number of METHOD records: 1 # No errors. # Number of Warnings: 30 ################################ # # # SUBMISSION # # # ################################ # # # BEGIN # # # ################################ PFRMAT TS TARGET T0174 AUTHOR 6269-7633-6117 METHOD CAFASP MODEL 2 PARENT 1I4W_A ATOM 50 CA LEU 340 20.826 37.210 17.590 1.00 1.00 ATOM 51 CA LEU 341 18.556 34.964 19.641 1.00 1.00 ATOM 52 CA LYS 342 15.528 33.480 17.835 1.00 1.00 ATOM 53 CA LEU 343 12.780 32.018 20.066 1.00 1.00 ATOM 54 CA GLY 344 10.357 29.554 18.401 1.00 1.00 ATOM 55 CA PRO 345 11.676 30.209 14.836 1.00 1.00 ATOM 56 CA GLY 346 9.076 27.798 13.473 1.00 1.00 ATOM 57 CA ALA 347 9.691 27.750 9.734 1.00 1.00 ATOM 58 CA SER 348 12.823 29.901 9.835 1.00 1.00 ATOM 59 CA LEU 349 11.621 32.034 6.944 1.00 1.00 ATOM 60 CA VAL 350 12.263 35.190 8.928 1.00 1.00 ATOM 61 CA THR 351 15.559 33.667 10.124 1.00 1.00 ATOM 62 CA LEU 352 16.801 32.884 6.638 1.00 1.00 ATOM 63 CA ALA 353 15.830 36.293 5.345 1.00 1.00 ATOM 64 CA ASN 354 17.303 38.203 8.256 1.00 1.00 ATOM 65 CA SER 355 20.549 36.275 8.096 1.00 1.00 ATOM 66 CA ARG 356 20.767 36.590 4.327 1.00 1.00 ATOM 67 CA ARG 357 20.375 40.338 4.735 1.00 1.00 ATOM 68 CA PHE 358 22.695 40.928 7.699 1.00 1.00 ATOM 69 CA GLU 359 25.141 38.044 8.265 1.00 1.00 ATOM 70 CA PRO 360 25.196 38.497 12.073 1.00 1.00 ATOM 71 CA GLU 361 28.112 37.208 14.155 1.00 1.00 ATOM 72 CA CYS 362 25.842 34.532 15.570 1.00 1.00 ATOM 73 CA ARG 363 22.202 33.674 14.922 1.00 1.00 ATOM 74 CA VAL 364 20.830 31.040 17.293 1.00 1.00 ATOM 75 CA VAL 365 17.408 29.403 17.055 1.00 1.00 ATOM 76 CA LEU 366 15.647 27.783 20.017 1.00 1.00 ATOM 77 CA GLN 367 13.064 25.310 18.775 1.00 1.00 ATOM 78 CA ILE 368 11.277 23.067 21.248 1.00 1.00 ATOM 79 CA GLU 369 8.834 21.323 18.876 1.00 1.00 TER END ################################ # # # END # # # ################################ From mailer@bialko.llnl.gov Thu Aug 15 12:08:07 2002 Date: Thu, 15 Aug 2002 12:08:01 -0700 (PDT) From: Automatic Reply To: karplus@soe.ucsc.edu Subject: T0174 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 Thu Aug 15 11:39:52 PDT 2002 by Adam Zemla # # The PIN number of your submission is: PIN_523146_24761 # (PIN number is not an ACCESSION CODE) # Thank you for your submission. Your prediction has been accepted with an ACCESSION CODE: T0174TS007_3 Current information on models submitted in prediction T0174TS007 MODEL_INDEX PIN CODE DATE E-mail T0174TS007_3 PIN_523146_24761 6269-7633-6117 08/15/02 11:39:52 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 T0174 MODEL_INDEX PIN CODE DATE E-mail T0174TS007_3 PIN_523146_24761 6269-7633-6117 08/15/02 11:39:52 casp5@bialko.llnl.gov T0174SS007_1 PIN_530715_20617 6269-7633-6117 08/11/02 19:40:22 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 T0174 AUTHOR 6269-7633-6117 # Reading MODEL 3 PARENT 1KKO_A # Loading PARENT structure: 1kko (chain: A) # Number of residues in PARENT structure: 401 # Reading prediction format TS (DONE) # Checking the TS prediction MODEL 3 # IMPORTANT NOTE! Not complete main chain atoms for residue M 50 # !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! # # 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 M 51 # IMPORTANT NOTE! Not complete main chain atoms for residue D 52 # IMPORTANT NOTE! Not complete main chain atoms for residue S 53 # IMPORTANT NOTE! Not complete main chain atoms for residue G 54 # IMPORTANT NOTE! Not complete main chain atoms for residue F 55 # IMPORTANT NOTE! Not complete main chain atoms for residue L 56 # IMPORTANT NOTE! Not complete main chain atoms for residue A 57 # IMPORTANT NOTE! Not complete main chain atoms for residue I 58 # IMPORTANT NOTE! Not complete main chain atoms for residue N 59 # IMPORTANT NOTE! Not complete main chain atoms for residue R 60 # IMPORTANT NOTE! Not complete main chain atoms for residue Q 61 # IMPORTANT NOTE! Not complete main chain atoms for residue C 62 # IMPORTANT NOTE! Not complete main chain atoms for residue L 63 # IMPORTANT NOTE! Not complete main chain atoms for residue V 64 # IMPORTANT NOTE! Not complete main chain atoms for residue K 65 # IMPORTANT NOTE! Not complete main chain atoms for residue G 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 I 69 # IMPORTANT NOTE! Not complete main chain atoms for residue L 70 # IMPORTANT NOTE! Not complete main chain atoms for residue A 71 # IMPORTANT NOTE! Not complete main chain atoms for residue R 72 # IMPORTANT NOTE! Not complete main chain atoms for residue E 73 # IMPORTANT NOTE! Not complete main chain atoms for residue P 74 # IMPORTANT NOTE! Not complete main chain atoms for residue K 75 # IMPORTANT NOTE! Not complete main chain atoms for residue S 76 # IMPORTANT NOTE! Not complete main chain atoms for residue S 77 # IMPORTANT NOTE! Not complete main chain atoms for residue N 78 # IMPORTANT NOTE! Not complete main chain atoms for residue E 79 # IMPORTANT NOTE! Not complete main chain atoms for residue H 80 # IMPORTANT NOTE! Not complete main chain atoms for residue M 81 # IMPORTANT NOTE! Not complete main chain atoms for residue I 82 # IMPORTANT NOTE! Not complete main chain atoms for residue D 83 # IMPORTANT NOTE! Not complete main chain atoms for residue D 84 # IMPORTANT NOTE! Not complete main chain atoms for residue L 85 # IMPORTANT NOTE! Not complete main chain atoms for residue P 86 # IMPORTANT NOTE! Not complete main chain atoms for residue K 87 # IMPORTANT NOTE! Not complete main chain atoms for residue H 88 # Checking the TS prediction MODEL 3 (DONE) # MODEL index: 3 # Target name: T0174 # Total number of residues in target: 417 # 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 T0174 AUTHOR 6269-7633-6117 METHOD CAFASP MODEL 3 PARENT 1KKO_A ATOM 58 CA MET 50 -52.631 149.581 -81.397 1.00 1.00 ATOM 59 CA MET 51 -54.313 146.746 -83.279 1.00 1.00 ATOM 60 CA ASP 52 -56.640 146.838 -86.276 1.00 1.00 ATOM 61 CA SER 53 -53.748 145.772 -88.550 1.00 1.00 ATOM 62 CA GLY 54 -51.739 148.818 -87.380 1.00 1.00 ATOM 63 CA PHE 55 -49.319 146.821 -85.237 1.00 1.00 ATOM 64 CA LEU 56 -48.413 148.161 -81.837 1.00 1.00 ATOM 65 CA ALA 57 -48.127 145.631 -79.025 1.00 1.00 ATOM 66 CA ILE 58 -46.102 146.601 -75.977 1.00 1.00 ATOM 67 CA ASN 59 -45.709 145.686 -72.341 1.00 1.00 ATOM 68 CA ARG 60 -44.452 147.381 -69.184 1.00 1.00 ATOM 69 CA GLN 61 -46.039 147.554 -65.787 1.00 1.00 ATOM 70 CA CYS 62 -43.121 147.226 -63.351 1.00 1.00 ATOM 71 CA LEU 63 -42.488 146.119 -59.787 1.00 1.00 ATOM 72 CA VAL 64 -39.533 144.780 -57.847 1.00 1.00 ATOM 73 CA LYS 65 -36.862 146.842 -56.139 1.00 1.00 ATOM 74 CA GLY 66 -37.928 145.745 -52.662 1.00 1.00 ATOM 75 CA LYS 67 -41.615 146.501 -53.210 1.00 1.00 ATOM 76 CA ALA 68 -43.946 146.205 -50.241 1.00 1.00 ATOM 77 CA ILE 69 -41.537 143.699 -48.648 1.00 1.00 ATOM 78 CA LEU 70 -42.131 139.996 -48.065 1.00 1.00 ATOM 79 CA ALA 71 -45.824 139.956 -48.906 1.00 1.00 ATOM 80 CA ARG 72 -45.380 141.775 -52.208 1.00 1.00 ATOM 81 CA GLU 73 -47.604 144.498 -53.544 1.00 1.00 ATOM 82 CA PRO 74 -46.632 148.113 -52.772 1.00 1.00 ATOM 83 CA LYS 75 -44.173 150.270 -54.744 1.00 1.00 ATOM 84 CA SER 76 -45.584 151.303 -58.078 1.00 1.00 ATOM 85 CA SER 77 -45.730 154.976 -59.054 1.00 1.00 ATOM 86 CA ASN 78 -47.067 156.214 -62.404 1.00 1.00 ATOM 87 CA GLU 79 -48.716 159.333 -60.964 1.00 1.00 ATOM 88 CA HIS 80 -51.401 157.241 -59.334 1.00 1.00 ATOM 89 CA MET 81 -51.718 154.556 -61.939 1.00 1.00 ATOM 90 CA ILE 82 -51.989 156.566 -65.166 1.00 1.00 ATOM 91 CA ASP 83 -55.476 157.975 -64.378 1.00 1.00 ATOM 92 CA ASP 84 -56.525 154.642 -62.857 1.00 1.00 ATOM 93 CA LEU 85 -55.555 152.782 -66.042 1.00 1.00 ATOM 94 CA PRO 86 -57.110 155.314 -68.409 1.00 1.00 ATOM 95 CA LYS 87 -60.358 155.327 -66.407 1.00 1.00 ATOM 96 CA HIS 88 -60.766 151.673 -65.487 1.00 1.00 TER END ################################ # # # END # # # ################################ From mailer@bialko.llnl.gov Thu Aug 15 12:08:19 2002 Date: Thu, 15 Aug 2002 12:08:12 -0700 (PDT) From: Automatic Reply To: karplus@soe.ucsc.edu Subject: T0174 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 Thu Aug 15 11:40:09 PDT 2002 by Adam Zemla # # The PIN number of your submission is: PIN_528847_24762 # (PIN number is not an ACCESSION CODE) # Thank you for your submission. Your prediction has been accepted with an ACCESSION CODE: T0174TS007_4 Current information on models submitted in prediction T0174TS007 MODEL_INDEX PIN CODE DATE E-mail T0174TS007_4 PIN_528847_24762 6269-7633-6117 08/15/02 11:40:09 casp5@bialko.llnl.gov T0174TS007_3 PIN_523146_24761 6269-7633-6117 08/15/02 11:39:52 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 T0174 MODEL_INDEX PIN CODE DATE E-mail T0174TS007_3 PIN_523146_24761 6269-7633-6117 08/15/02 11:39:52 casp5@bialko.llnl.gov T0174TS007_4 PIN_528847_24762 6269-7633-6117 08/15/02 11:40:09 casp5@bialko.llnl.gov T0174SS007_1 PIN_530715_20617 6269-7633-6117 08/11/02 19:40:22 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 T0174 AUTHOR 6269-7633-6117 # Reading MODEL 4 PARENT 1KKO_B # Loading PARENT structure: 1kko (chain: B) # Number of residues in PARENT structure: 401 # Reading prediction format TS (DONE) # Checking the TS prediction MODEL 4 # IMPORTANT NOTE! Not complete main chain atoms for residue M 50 # !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! # # 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 M 51 # IMPORTANT NOTE! Not complete main chain atoms for residue D 52 # IMPORTANT NOTE! Not complete main chain atoms for residue S 53 # IMPORTANT NOTE! Not complete main chain atoms for residue G 54 # IMPORTANT NOTE! Not complete main chain atoms for residue F 55 # IMPORTANT NOTE! Not complete main chain atoms for residue L 56 # IMPORTANT NOTE! Not complete main chain atoms for residue A 57 # IMPORTANT NOTE! Not complete main chain atoms for residue I 58 # IMPORTANT NOTE! Not complete main chain atoms for residue N 59 # IMPORTANT NOTE! Not complete main chain atoms for residue R 60 # IMPORTANT NOTE! Not complete main chain atoms for residue Q 61 # IMPORTANT NOTE! Not complete main chain atoms for residue C 62 # IMPORTANT NOTE! Not complete main chain atoms for residue L 63 # IMPORTANT NOTE! Not complete main chain atoms for residue V 64 # IMPORTANT NOTE! Not complete main chain atoms for residue K 65 # IMPORTANT NOTE! Not complete main chain atoms for residue G 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 I 69 # IMPORTANT NOTE! Not complete main chain atoms for residue L 70 # IMPORTANT NOTE! Not complete main chain atoms for residue A 71 # IMPORTANT NOTE! Not complete main chain atoms for residue R 72 # IMPORTANT NOTE! Not complete main chain atoms for residue E 73 # IMPORTANT NOTE! Not complete main chain atoms for residue P 74 # IMPORTANT NOTE! Not complete main chain atoms for residue K 75 # IMPORTANT NOTE! Not complete main chain atoms for residue S 76 # IMPORTANT NOTE! Not complete main chain atoms for residue S 77 # IMPORTANT NOTE! Not complete main chain atoms for residue N 78 # IMPORTANT NOTE! Not complete main chain atoms for residue E 79 # IMPORTANT NOTE! Not complete main chain atoms for residue H 80 # IMPORTANT NOTE! Not complete main chain atoms for residue M 81 # IMPORTANT NOTE! Not complete main chain atoms for residue I 82 # IMPORTANT NOTE! Not complete main chain atoms for residue D 83 # IMPORTANT NOTE! Not complete main chain atoms for residue D 84 # IMPORTANT NOTE! Not complete main chain atoms for residue L 85 # IMPORTANT NOTE! Not complete main chain atoms for residue P 86 # IMPORTANT NOTE! Not complete main chain atoms for residue K 87 # IMPORTANT NOTE! Not complete main chain atoms for residue H 88 # Checking the TS prediction MODEL 4 (DONE) # MODEL index: 4 # Target name: T0174 # Total number of residues in target: 417 # 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 T0174 AUTHOR 6269-7633-6117 METHOD CAFASP MODEL 4 PARENT 1KKO_B ATOM 58 CA MET 50 -38.212 139.017 -92.239 1.00 1.00 ATOM 59 CA MET 51 -40.562 140.773 -94.656 1.00 1.00 ATOM 60 CA ASP 52 -43.122 139.252 -97.010 1.00 1.00 ATOM 61 CA SER 53 -45.904 140.285 -94.572 1.00 1.00 ATOM 62 CA GLY 54 -44.209 138.268 -91.790 1.00 1.00 ATOM 63 CA PHE 55 -42.998 141.306 -89.849 1.00 1.00 ATOM 64 CA LEU 56 -39.479 141.219 -88.522 1.00 1.00 ATOM 65 CA ALA 57 -37.425 144.402 -88.799 1.00 1.00 ATOM 66 CA ILE 58 -34.436 144.763 -86.500 1.00 1.00 ATOM 67 CA ASN 59 -31.194 146.710 -86.304 1.00 1.00 ATOM 68 CA ARG 60 -27.865 146.255 -84.510 1.00 1.00 ATOM 69 CA GLN 61 -24.383 146.650 -85.923 1.00 1.00 ATOM 70 CA CYS 62 -22.332 148.231 -83.146 1.00 1.00 ATOM 71 CA LEU 63 -19.196 150.295 -82.723 1.00 1.00 ATOM 72 CA VAL 64 -17.753 152.689 -80.192 1.00 1.00 ATOM 73 CA LYS 65 -15.832 151.760 -77.105 1.00 1.00 ATOM 74 CA GLY 66 -12.605 153.330 -78.372 1.00 1.00 ATOM 75 CA LYS 67 -12.803 151.756 -81.819 1.00 1.00 ATOM 76 CA ALA 68 -9.783 152.124 -84.098 1.00 1.00 ATOM 77 CA ILE 69 -8.911 155.489 -82.539 1.00 1.00 ATOM 78 CA LEU 70 -9.507 159.096 -83.560 1.00 1.00 ATOM 79 CA ALA 71 -10.037 158.124 -87.194 1.00 1.00 ATOM 80 CA ARG 72 -12.841 155.704 -86.335 1.00 1.00 ATOM 81 CA GLU 73 -13.276 152.295 -87.919 1.00 1.00 ATOM 82 CA PRO 74 -11.759 149.185 -86.272 1.00 1.00 ATOM 83 CA LYS 75 -13.263 147.211 -83.408 1.00 1.00 ATOM 84 CA SER 76 -16.116 145.049 -84.529 1.00 1.00 ATOM 85 CA SER 77 -16.157 141.284 -83.857 1.00 1.00 ATOM 86 CA ASN 78 -19.048 139.006 -84.794 1.00 1.00 ATOM 87 CA GLU 79 -16.643 136.148 -85.676 1.00 1.00 ATOM 88 CA HIS 80 -15.435 138.193 -88.640 1.00 1.00 ATOM 89 CA MET 81 -18.555 140.090 -89.560 1.00 1.00 ATOM 90 CA ILE 82 -21.179 137.377 -89.605 1.00 1.00 ATOM 91 CA ASP 83 -19.431 135.455 -92.431 1.00 1.00 ATOM 92 CA ASP 84 -18.809 138.823 -94.116 1.00 1.00 ATOM 93 CA LEU 85 -22.489 139.738 -93.875 1.00 1.00 ATOM 94 CA PRO 86 -23.731 136.339 -95.034 1.00 1.00 ATOM 95 CA LYS 87 -21.270 136.365 -97.955 1.00 1.00 ATOM 96 CA HIS 88 -21.551 139.947 -99.153 1.00 1.00 TER END ################################ # # # END # # # ################################ From mailer@bialko.llnl.gov Thu Aug 15 12:14:28 2002 Date: Thu, 15 Aug 2002 12:14:23 -0700 (PDT) From: Automatic Reply To: karplus@soe.ucsc.edu Subject: T0174 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 Thu Aug 15 11:46:28 PDT 2002 by Adam Zemla # # The PIN number of your submission is: PIN_590762_24777 # (PIN number is not an ACCESSION CODE) # Thank you for your submission. Your prediction has been accepted with an ACCESSION CODE: T0174TS007_5 Current information on models submitted in prediction T0174TS007 MODEL_INDEX PIN CODE DATE E-mail T0174TS007_5 PIN_590762_24777 6269-7633-6117 08/15/02 11:46:28 casp5@bialko.llnl.gov T0174TS007_2 PIN_588458_24776 6269-7633-6117 08/15/02 11:46:11 casp5@bialko.llnl.gov T0174TS007_1 PIN_582187_24769 6269-7633-6117 08/15/02 11:44:05 casp5@bialko.llnl.gov T0174TS007_4 PIN_528847_24762 6269-7633-6117 08/15/02 11:40:09 casp5@bialko.llnl.gov T0174TS007_3 PIN_523146_24761 6269-7633-6117 08/15/02 11:39:52 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 T0174 MODEL_INDEX PIN CODE DATE E-mail T0174TS007_1 PIN_582187_24769 6269-7633-6117 08/15/02 11:44:05 casp5@bialko.llnl.gov T0174TS007_2 PIN_588458_24776 6269-7633-6117 08/15/02 11:46:11 casp5@bialko.llnl.gov T0174TS007_3 PIN_523146_24761 6269-7633-6117 08/15/02 11:39:52 casp5@bialko.llnl.gov T0174TS007_4 PIN_528847_24762 6269-7633-6117 08/15/02 11:40:09 casp5@bialko.llnl.gov T0174TS007_5 PIN_590762_24777 6269-7633-6117 08/15/02 11:46:28 casp5@bialko.llnl.gov T0174SS007_1 PIN_530715_20617 6269-7633-6117 08/11/02 19:40:22 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 T0174 AUTHOR 6269-7633-6117 # Reading MODEL 5 PARENT 1KKR_A # Loading PARENT structure: 1kkr (chain: A) # Number of residues in PARENT structure: 401 # Reading prediction format TS (DONE) # Checking the TS prediction MODEL 5 # IMPORTANT NOTE! Not complete main chain atoms for residue M 50 # !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! # # 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 M 51 # IMPORTANT NOTE! Not complete main chain atoms for residue D 52 # IMPORTANT NOTE! Not complete main chain atoms for residue S 53 # IMPORTANT NOTE! Not complete main chain atoms for residue G 54 # IMPORTANT NOTE! Not complete main chain atoms for residue F 55 # IMPORTANT NOTE! Not complete main chain atoms for residue L 56 # IMPORTANT NOTE! Not complete main chain atoms for residue A 57 # IMPORTANT NOTE! Not complete main chain atoms for residue I 58 # IMPORTANT NOTE! Not complete main chain atoms for residue N 59 # IMPORTANT NOTE! Not complete main chain atoms for residue R 60 # IMPORTANT NOTE! Not complete main chain atoms for residue Q 61 # IMPORTANT NOTE! Not complete main chain atoms for residue C 62 # IMPORTANT NOTE! Not complete main chain atoms for residue L 63 # IMPORTANT NOTE! Not complete main chain atoms for residue V 64 # IMPORTANT NOTE! Not complete main chain atoms for residue K 65 # IMPORTANT NOTE! Not complete main chain atoms for residue G 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 I 69 # IMPORTANT NOTE! Not complete main chain atoms for residue L 70 # IMPORTANT NOTE! Not complete main chain atoms for residue A 71 # IMPORTANT NOTE! Not complete main chain atoms for residue R 72 # IMPORTANT NOTE! Not complete main chain atoms for residue E 73 # IMPORTANT NOTE! Not complete main chain atoms for residue P 74 # IMPORTANT NOTE! Not complete main chain atoms for residue K 75 # IMPORTANT NOTE! Not complete main chain atoms for residue S 76 # IMPORTANT NOTE! Not complete main chain atoms for residue S 77 # IMPORTANT NOTE! Not complete main chain atoms for residue N 78 # IMPORTANT NOTE! Not complete main chain atoms for residue E 79 # IMPORTANT NOTE! Not complete main chain atoms for residue H 80 # IMPORTANT NOTE! Not complete main chain atoms for residue M 81 # IMPORTANT NOTE! Not complete main chain atoms for residue I 82 # IMPORTANT NOTE! Not complete main chain atoms for residue D 83 # IMPORTANT NOTE! Not complete main chain atoms for residue D 84 # IMPORTANT NOTE! Not complete main chain atoms for residue L 85 # IMPORTANT NOTE! Not complete main chain atoms for residue P 86 # IMPORTANT NOTE! Not complete main chain atoms for residue K 87 # IMPORTANT NOTE! Not complete main chain atoms for residue H 88 # Checking the TS prediction MODEL 5 (DONE) # MODEL index: 5 # Target name: T0174 # Total number of residues in target: 417 # 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 T0174 AUTHOR 6269-7633-6117 METHOD CAFASP MODEL 5 PARENT 1KKR_A ATOM 58 CA MET 50 -52.852 150.485 -81.534 1.00 1.00 ATOM 59 CA MET 51 -54.606 147.692 -83.432 1.00 1.00 ATOM 60 CA ASP 52 -56.869 147.824 -86.420 1.00 1.00 ATOM 61 CA SER 53 -54.082 146.796 -88.769 1.00 1.00 ATOM 62 CA GLY 54 -52.036 149.753 -87.514 1.00 1.00 ATOM 63 CA PHE 55 -49.540 147.801 -85.420 1.00 1.00 ATOM 64 CA LEU 56 -48.608 149.096 -81.975 1.00 1.00 ATOM 65 CA ALA 57 -48.309 146.629 -79.213 1.00 1.00 ATOM 66 CA ILE 58 -46.370 147.500 -76.089 1.00 1.00 ATOM 67 CA ASN 59 -46.044 146.663 -72.445 1.00 1.00 ATOM 68 CA ARG 60 -44.731 148.334 -69.307 1.00 1.00 ATOM 69 CA GLN 61 -46.327 148.559 -65.968 1.00 1.00 ATOM 70 CA CYS 62 -43.471 148.222 -63.429 1.00 1.00 ATOM 71 CA LEU 63 -42.789 147.162 -59.776 1.00 1.00 ATOM 72 CA VAL 64 -39.870 145.684 -57.851 1.00 1.00 ATOM 73 CA LYS 65 -37.241 147.860 -56.273 1.00 1.00 ATOM 74 CA GLY 66 -38.789 147.377 -52.873 1.00 1.00 ATOM 75 CA LYS 67 -42.298 148.431 -54.077 1.00 1.00 ATOM 76 CA ALA 68 -44.474 148.033 -50.931 1.00 1.00 ATOM 77 CA ILE 69 -43.188 144.805 -49.041 1.00 1.00 ATOM 78 CA LEU 70 -42.783 140.964 -48.256 1.00 1.00 ATOM 79 CA ALA 71 -46.269 140.472 -49.667 1.00 1.00 ATOM 80 CA ARG 72 -45.602 142.718 -52.780 1.00 1.00 ATOM 81 CA GLU 73 -48.135 145.474 -53.745 1.00 1.00 ATOM 82 CA PRO 74 -47.668 149.222 -52.929 1.00 1.00 ATOM 83 CA LYS 75 -45.675 152.303 -54.086 1.00 1.00 ATOM 84 CA SER 76 -46.132 152.459 -57.818 1.00 1.00 ATOM 85 CA SER 77 -46.278 156.142 -58.717 1.00 1.00 ATOM 86 CA ASN 78 -47.077 156.654 -62.314 1.00 1.00 ATOM 87 CA GLU 79 -48.460 160.054 -62.658 1.00 1.00 ATOM 88 CA HIS 80 -51.307 159.222 -60.405 1.00 1.00 ATOM 89 CA MET 81 -52.057 156.102 -62.460 1.00 1.00 ATOM 90 CA ILE 82 -52.456 157.827 -65.839 1.00 1.00 ATOM 91 CA ASP 83 -55.900 159.418 -65.135 1.00 1.00 ATOM 92 CA ASP 84 -57.111 156.279 -63.370 1.00 1.00 ATOM 93 CA LEU 85 -56.115 153.993 -66.254 1.00 1.00 ATOM 94 CA PRO 86 -57.481 156.384 -68.859 1.00 1.00 ATOM 95 CA LYS 87 -60.785 156.468 -67.042 1.00 1.00 ATOM 96 CA HIS 88 -61.379 152.870 -65.990 1.00 1.00 TER END ################################ # # # END # # # ################################