From mailer@bialko.llnl.gov Wed Aug 7 20:29:08 2002 Date: Wed, 7 Aug 2002 20:29:03 -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 Wed Aug 7 20:01:07 PDT 2002 by Adam Zemla # # The PIN number of your submission is: PIN_137142_19699 # (PIN number is not an ACCESSION CODE) # Thank you for your submission. Your prediction has been accepted with an ACCESSION CODE: T0168SS007_1 Current information on models submitted in prediction T0168SS007 MODEL_INDEX PIN CODE DATE E-mail T0168SS007_1 PIN_137142_19699 6269-7633-6117 08/07/02 20:01:07 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 T0168 MODEL_INDEX PIN CODE DATE E-mail T0168SS007_1 PIN_137142_19699 6269-7633-6117 08/07/02 20:01:07 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 T0168 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: 327 # Number of residues with nonzero confidence: 327 # Number of METHOD records: 42 # No errors. ################################ # # # SUBMISSION # # # ################################ # # # BEGIN # # # ################################ PFRMAT SS TARGET T0168 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-2312.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-20487//target-align-20487.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 14.1322 METHOD METHOD CHAIN 1 METHOD Method 1: METHOD Prediction using SAM HMM nearest-neighbor METHOD sequence: seed-seqs-2312.a2m(1) METHOD model_file: /projects/compbio/tmp/sam-nn-tmp.cc35.26896/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: Tue Aug 6 10:10:02 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-20487//target-align-20487.a2m METHOD METHOD guide seq name: seed-seqs-2312.a2m(1), 327 bases, 7FC8C6E6 checksum. METHOD ###end 0 MODEL 1 M C 0.495 K H 0.551 E H 0.554 L H 0.581 I H 0.537 K H 0.503 E H 0.452 H C 0.398 Q C 0.49 K C 0.531 D C 0.544 I H 0.55 N H 0.53 P H 0.563 A H 0.634 L H 0.662 Q H 0.688 L H 0.741 H H 0.764 D H 0.768 W H 0.761 V H 0.753 E H 0.742 Y H 0.721 Y H 0.672 R H 0.596 P H 0.518 F H 0.436 A C 0.481 A C 0.57 N C 0.59 G C 0.62 Q C 0.5 S C 0.36 A H 0.406 N H 0.449 Y H 0.467 I H 0.491 P H 0.55 A H 0.574 L H 0.574 G H 0.482 K C 0.443 V C 0.593 N C 0.713 D C 0.615 S C 0.589 Q C 0.469 L E 0.429 G E 0.53 I E 0.601 C E 0.662 V E 0.709 L E 0.691 E E 0.545 P C 0.517 D C 0.685 G C 0.658 T C 0.455 M E 0.586 I E 0.579 H E 0.484 A C 0.465 G C 0.611 D C 0.629 W C 0.568 N C 0.524 V C 0.48 S C 0.447 F E 0.545 T E 0.551 M E 0.507 Q E 0.453 S C 0.358 I H 0.412 S H 0.514 K H 0.573 V H 0.61 I H 0.637 S H 0.641 F H 0.651 I H 0.653 A H 0.654 A H 0.649 C H 0.648 M H 0.627 S H 0.602 R H 0.517 G C 0.63 I H 0.463 P H 0.543 Y H 0.559 V H 0.556 L H 0.552 D H 0.521 R H 0.471 V H 0.371 D C 0.653 V C 0.656 E C 0.73 P C 0.731 T C 0.709 G C 0.666 D C 0.622 A C 0.534 F H 0.405 N C 0.425 S H 0.409 I H 0.48 I H 0.499 R H 0.481 L E 0.416 E E 0.411 I C 0.357 N C 0.565 K C 0.656 P C 0.708 G C 0.748 K C 0.75 P C 0.694 F C 0.603 N C 0.662 P C 0.499 M H 0.427 I H 0.491 N H 0.495 A H 0.533 G H 0.514 A H 0.544 L H 0.554 T H 0.547 I H 0.548 A H 0.559 S H 0.549 I H 0.508 L C 0.407 P C 0.549 G C 0.593 E C 0.596 S C 0.608 A H 0.579 Y H 0.648 E H 0.684 K H 0.701 L H 0.74 E H 0.746 F H 0.744 L H 0.748 Y H 0.755 S H 0.748 V H 0.74 M H 0.734 E H 0.714 T H 0.684 L H 0.595 I H 0.471 G C 0.577 K C 0.573 R C 0.492 P C 0.405 R C 0.398 I C 0.411 H C 0.548 E C 0.426 E H 0.436 V H 0.435 F H 0.444 R H 0.475 S H 0.457 E H 0.49 W H 0.474 E C 0.446 T C 0.485 A C 0.468 H H 0.502 R H 0.625 N H 0.654 R H 0.709 A H 0.717 L H 0.734 A H 0.735 Y H 0.731 Y H 0.717 L H 0.707 K H 0.695 E H 0.676 T H 0.578 N C 0.623 F C 0.595 L C 0.571 E C 0.592 A C 0.456 E H 0.462 V H 0.638 E H 0.646 E H 0.656 T H 0.654 L H 0.65 E H 0.637 V H 0.643 Y H 0.633 L H 0.623 K H 0.623 Q H 0.599 C H 0.574 A H 0.556 M H 0.531 E H 0.416 S H 0.377 T C 0.402 T H 0.66 E H 0.7 D H 0.715 I H 0.749 A H 0.746 L H 0.743 I H 0.724 G H 0.715 L H 0.707 I H 0.698 L H 0.691 A H 0.649 H H 0.598 D C 0.52 G C 0.732 Y C 0.682 H C 0.671 P C 0.648 I C 0.607 R C 0.639 H C 0.621 E C 0.505 Q C 0.414 V E 0.4 I C 0.402 P C 0.569 K H 0.607 D H 0.634 V H 0.653 A H 0.667 K H 0.681 L H 0.673 A H 0.667 K H 0.672 A H 0.666 L H 0.651 M H 0.625 L H 0.589 T H 0.552 C H 0.458 G C 0.451 M C 0.419 Y C 0.384 N H 0.412 A H 0.435 S H 0.471 G H 0.479 K H 0.47 Y H 0.478 A H 0.466 A H 0.421 F H 0.429 V E 0.342 G C 0.602 V C 0.627 P C 0.65 A C 0.631 K C 0.622 S C 0.637 G C 0.677 V C 0.629 S C 0.585 G C 0.5 G E 0.515 I E 0.668 M E 0.701 A E 0.701 L E 0.666 V E 0.451 P C 0.596 P C 0.627 S C 0.585 A C 0.638 R C 0.584 R C 0.55 E C 0.484 Q C 0.471 P C 0.452 F C 0.463 Q C 0.544 S C 0.671 G C 0.696 C C 0.559 G E 0.5 I E 0.618 G E 0.643 I E 0.645 Y E 0.549 G C 0.596 P C 0.678 A C 0.666 I C 0.59 D C 0.631 E C 0.593 Y C 0.631 G C 0.681 N C 0.681 S C 0.577 L H 0.481 T H 0.571 G H 0.618 G H 0.663 M H 0.681 L H 0.696 L H 0.716 K H 0.727 H H 0.721 M H 0.712 A H 0.704 Q H 0.694 E H 0.659 W H 0.553 E C 0.519 L C 0.484 S C 0.477 I C 0.459 F C 0.603 END ################################ # # # END # # # ################################ From mailer@bialko.llnl.gov Tue Aug 13 10:45:08 2002 Date: Tue, 13 Aug 2002 10:45:02 -0700 (PDT) From: Automatic Reply To: karplus@soe.ucsc.edu Subject: T0168 TS samt99.pdb 3 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 Tue Aug 13 10:16:57 PDT 2002 by Adam Zemla # # The PIN number of your submission is: PIN_290988_22039 # (PIN number is not an ACCESSION CODE) # Thank you for your submission. Your prediction has been accepted with an ACCESSION CODE: T0168TS007_3 Current information on models submitted in prediction T0168TS007 MODEL_INDEX PIN CODE DATE E-mail T0168TS007_3 PIN_290988_22039 6269-7633-6117 08/13/02 10:16:57 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 T0168 MODEL_INDEX PIN CODE DATE E-mail T0168TS007_3 PIN_290988_22039 6269-7633-6117 08/13/02 10:16:57 casp5@bialko.llnl.gov T0168SS007_1 PIN_137142_19699 6269-7633-6117 08/07/02 20:01:07 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 T0168 AUTHOR 6269-7633-6117 # Reading MODEL 3 PARENT 1ALQ # Loading PARENT structure: 1alq (chain: ) # Number of residues in PARENT structure: 259 # Reading prediction format TS (DONE) # Checking the TS prediction MODEL 3 # IMPORTANT NOTE! Not complete main chain atoms for residue D 46 # !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! # # 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 47 # IMPORTANT NOTE! Not complete main chain atoms for residue Q 48 # IMPORTANT NOTE! Not complete main chain atoms for residue L 49 # IMPORTANT NOTE! Not complete main chain atoms for residue G 50 # IMPORTANT NOTE! Not complete main chain atoms for residue I 51 # IMPORTANT NOTE! Not complete main chain atoms for residue C 52 # IMPORTANT NOTE! Not complete main chain atoms for residue V 53 # IMPORTANT NOTE! Not complete main chain atoms for residue L 54 # IMPORTANT NOTE! Not complete main chain atoms for residue E 55 # IMPORTANT NOTE! Not complete main chain atoms for residue P 56 # IMPORTANT NOTE! Not complete main chain atoms for residue D 57 # IMPORTANT NOTE! Not complete main chain atoms for residue G 58 # IMPORTANT NOTE! Not complete main chain atoms for residue T 59 # IMPORTANT NOTE! Not complete main chain atoms for residue M 60 # IMPORTANT NOTE! Not complete main chain atoms for residue I 61 # IMPORTANT NOTE! Not complete main chain atoms for residue H 62 # IMPORTANT NOTE! Not complete main chain atoms for residue A 63 # IMPORTANT NOTE! Not complete main chain atoms for residue G 64 # IMPORTANT NOTE! Not complete main chain atoms for residue D 65 # IMPORTANT NOTE! Not complete main chain atoms for residue W 66 # IMPORTANT NOTE! Not complete main chain atoms for residue N 67 # IMPORTANT NOTE! Not complete main chain atoms for residue V 68 # IMPORTANT NOTE! Not complete main chain atoms for residue S 69 # IMPORTANT NOTE! Not complete main chain atoms for residue F 70 # IMPORTANT NOTE! Not complete main chain atoms for residue T 71 # IMPORTANT NOTE! Not complete main chain atoms for residue M 72 # IMPORTANT NOTE! Not complete main chain atoms for residue Q 73 # IMPORTANT NOTE! Not complete main chain atoms for residue S 74 # IMPORTANT NOTE! Not complete main chain atoms for residue I 75 # IMPORTANT NOTE! Not complete main chain atoms for residue S 76 # IMPORTANT NOTE! Not complete main chain atoms for residue K 77 # IMPORTANT NOTE! Not complete main chain atoms for residue V 78 # IMPORTANT NOTE! Not complete main chain atoms for residue I 79 # IMPORTANT NOTE! Not complete main chain atoms for residue S 80 # IMPORTANT NOTE! Not complete main chain atoms for residue F 81 # IMPORTANT NOTE! Not complete main chain atoms for residue I 82 # IMPORTANT NOTE! Not complete main chain atoms for residue A 83 # IMPORTANT NOTE! Not complete main chain atoms for residue A 84 # IMPORTANT NOTE! Not complete main chain atoms for residue C 85 # Checking the TS prediction MODEL 3 (DONE) # MODEL index: 3 # Target name: T0168 # Total number of residues in target: 327 # Total number of residues in model: 40 # Total number of atoms in model: 40 # Number of atoms with 1.0 occupancy: 40 # Number of fragments in model: 1 # Number of METHOD records: 1 # No errors. # Number of Warnings: 40 ################################ # # # SUBMISSION # # # ################################ # # # BEGIN # # # ################################ PFRMAT TS TARGET T0168 AUTHOR 6269-7633-6117 METHOD CAFASP MODEL 3 PARENT 1ALQ ATOM 41 CA ASP 46 25.745 -12.314 -7.725 1.00 1.00 ATOM 42 CA SER 47 22.720 -14.200 -8.979 1.00 1.00 ATOM 43 CA GLN 48 21.457 -17.423 -10.449 1.00 1.00 ATOM 44 CA LEU 49 20.562 -17.575 -14.130 1.00 1.00 ATOM 45 CA GLY 50 18.384 -20.164 -15.808 1.00 1.00 ATOM 46 CA ILE 51 18.183 -19.940 -19.576 1.00 1.00 ATOM 47 CA CYS 52 16.488 -21.870 -22.340 1.00 1.00 ATOM 48 CA VAL 53 16.568 -20.704 -25.937 1.00 1.00 ATOM 49 CA LEU 54 15.277 -22.508 -29.008 1.00 1.00 ATOM 50 CA GLU 55 15.692 -21.360 -32.583 1.00 1.00 ATOM 51 CA PRO 56 12.401 -22.793 -33.940 1.00 1.00 ATOM 52 CA ASP 57 13.776 -22.839 -37.511 1.00 1.00 ATOM 53 CA GLY 58 16.908 -24.944 -36.977 1.00 1.00 ATOM 54 CA THR 59 16.057 -26.581 -33.746 1.00 1.00 ATOM 55 CA MET 60 19.176 -25.341 -32.045 1.00 1.00 ATOM 56 CA ILE 61 19.007 -24.888 -28.258 1.00 1.00 ATOM 57 CA HIS 62 21.076 -22.930 -25.740 1.00 1.00 ATOM 59 CA ALA 63 20.761 -24.226 -22.188 1.00 1.00 ATOM 60 CA GLY 64 22.131 -22.960 -18.832 1.00 1.00 ATOM 61 CA ASP 65 20.697 -24.358 -15.613 1.00 1.00 ATOM 62 CA TRP 66 17.834 -25.221 -17.934 1.00 1.00 ATOM 63 CA ASN 67 16.463 -27.706 -15.521 1.00 1.00 ATOM 64 CA VAL 68 16.590 -25.654 -12.334 1.00 1.00 ATOM 65 CA SER 69 13.264 -24.473 -10.839 1.00 1.00 ATOM 66 CA PHE 70 12.342 -20.805 -10.662 1.00 1.00 ATOM 67 CA THR 71 9.235 -18.913 -9.822 1.00 1.00 ATOM 68 CA MET 72 7.724 -17.744 -13.103 1.00 1.00 ATOM 69 CA GLN 73 5.517 -14.986 -11.665 1.00 1.00 ATOM 70 CA SER 74 3.643 -12.936 -14.319 1.00 1.00 ATOM 71 CA ILE 75 5.358 -14.620 -17.215 1.00 1.00 ATOM 72 CA SER 76 2.517 -17.219 -16.846 1.00 1.00 ATOM 73 CA LYS 77 0.128 -14.521 -17.947 1.00 1.00 ATOM 74 CA VAL 78 1.180 -15.394 -21.501 1.00 1.00 ATOM 75 CA ILE 79 0.487 -19.029 -21.045 1.00 1.00 ATOM 76 CA SER 80 -2.903 -18.468 -19.540 1.00 1.00 ATOM 77 CA PHE 81 -3.795 -16.024 -22.341 1.00 1.00 ATOM 78 CA ILE 82 -2.807 -18.475 -24.974 1.00 1.00 ATOM 79 CA ALA 83 -4.773 -21.305 -23.490 1.00 1.00 ATOM 80 CA ALA 84 -7.913 -19.255 -23.496 1.00 1.00 ATOM 81 CA CYS 85 -7.151 -18.266 -27.138 1.00 1.00 TER END ################################ # # # END # # # ################################ From mailer@bialko.llnl.gov Tue Aug 13 10:45:18 2002 Date: Tue, 13 Aug 2002 10:45:12 -0700 (PDT) From: Automatic Reply To: karplus@soe.ucsc.edu Subject: T0168 TS samt99.pdb 2 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 Tue Aug 13 10:17:17 PDT 2002 by Adam Zemla # # The PIN number of your submission is: PIN_297527_22040 # (PIN number is not an ACCESSION CODE) # Thank you for your submission. Your prediction has been accepted with an ACCESSION CODE: T0168TS007_2 Current information on models submitted in prediction T0168TS007 MODEL_INDEX PIN CODE DATE E-mail T0168TS007_2 PIN_297527_22040 6269-7633-6117 08/13/02 10:17:17 casp5@bialko.llnl.gov T0168TS007_3 PIN_290988_22039 6269-7633-6117 08/13/02 10:16:57 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 T0168 MODEL_INDEX PIN CODE DATE E-mail T0168TS007_2 PIN_297527_22040 6269-7633-6117 08/13/02 10:17:17 casp5@bialko.llnl.gov T0168TS007_3 PIN_290988_22039 6269-7633-6117 08/13/02 10:16:57 casp5@bialko.llnl.gov T0168SS007_1 PIN_137142_19699 6269-7633-6117 08/07/02 20:01:07 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 T0168 AUTHOR 6269-7633-6117 # Reading MODEL 2 PARENT 1GHP_A # Loading PARENT structure: 1ghp (chain: A) # Number of residues in PARENT structure: 257 # Reading prediction format TS (DONE) # Checking the TS prediction MODEL 2 # IMPORTANT NOTE! Not complete main chain atoms for residue I 38 # !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! # # 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 P 39 # IMPORTANT NOTE! Not complete main chain atoms for residue A 40 # IMPORTANT NOTE! Not complete main chain atoms for residue L 41 # IMPORTANT NOTE! Not complete main chain atoms for residue G 42 # IMPORTANT NOTE! Not complete main chain atoms for residue K 43 # IMPORTANT NOTE! Not complete main chain atoms for residue V 44 # IMPORTANT NOTE! Not complete main chain atoms for residue N 45 # IMPORTANT NOTE! Not complete main chain atoms for residue D 46 # IMPORTANT NOTE! Not complete main chain atoms for residue S 47 # IMPORTANT NOTE! Not complete main chain atoms for residue Q 48 # IMPORTANT NOTE! Not complete main chain atoms for residue L 49 # IMPORTANT NOTE! Not complete main chain atoms for residue G 50 # IMPORTANT NOTE! Not complete main chain atoms for residue I 51 # IMPORTANT NOTE! Not complete main chain atoms for residue C 52 # IMPORTANT NOTE! Not complete main chain atoms for residue V 53 # IMPORTANT NOTE! Not complete main chain atoms for residue L 54 # IMPORTANT NOTE! Not complete main chain atoms for residue E 55 # IMPORTANT NOTE! Not complete main chain atoms for residue P 56 # IMPORTANT NOTE! Not complete main chain atoms for residue D 57 # IMPORTANT NOTE! Not complete main chain atoms for residue G 58 # IMPORTANT NOTE! Not complete main chain atoms for residue T 59 # IMPORTANT NOTE! Not complete main chain atoms for residue M 60 # IMPORTANT NOTE! Not complete main chain atoms for residue I 61 # IMPORTANT NOTE! Not complete main chain atoms for residue H 62 # IMPORTANT NOTE! Not complete main chain atoms for residue A 63 # IMPORTANT NOTE! Not complete main chain atoms for residue G 64 # IMPORTANT NOTE! Not complete main chain atoms for residue D 65 # IMPORTANT NOTE! Not complete main chain atoms for residue W 66 # IMPORTANT NOTE! Not complete main chain atoms for residue N 67 # IMPORTANT NOTE! Not complete main chain atoms for residue V 68 # IMPORTANT NOTE! Not complete main chain atoms for residue S 69 # IMPORTANT NOTE! Not complete main chain atoms for residue F 70 # IMPORTANT NOTE! Not complete main chain atoms for residue T 71 # IMPORTANT NOTE! Not complete main chain atoms for residue M 72 # IMPORTANT NOTE! Not complete main chain atoms for residue Q 73 # IMPORTANT NOTE! Not complete main chain atoms for residue S 74 # IMPORTANT NOTE! Not complete main chain atoms for residue I 75 # IMPORTANT NOTE! Not complete main chain atoms for residue S 76 # IMPORTANT NOTE! Not complete main chain atoms for residue K 77 # IMPORTANT NOTE! Not complete main chain atoms for residue V 78 # IMPORTANT NOTE! Not complete main chain atoms for residue I 79 # IMPORTANT NOTE! Not complete main chain atoms for residue S 80 # IMPORTANT NOTE! Not complete main chain atoms for residue F 81 # IMPORTANT NOTE! Not complete main chain atoms for residue I 82 # IMPORTANT NOTE! Not complete main chain atoms for residue A 83 # IMPORTANT NOTE! Not complete main chain atoms for residue A 84 # IMPORTANT NOTE! Not complete main chain atoms for residue C 85 # Checking the TS prediction MODEL 2 (DONE) # MODEL index: 2 # Target name: T0168 # Total number of residues in target: 327 # Total number of residues in model: 48 # Total number of atoms in model: 48 # Number of atoms with 1.0 occupancy: 48 # Number of fragments in model: 1 # Number of METHOD records: 1 # No errors. # Number of Warnings: 48 ################################ # # # SUBMISSION # # # ################################ # # # BEGIN # # # ################################ PFRMAT TS TARGET T0168 AUTHOR 6269-7633-6117 METHOD CAFASP MODEL 2 PARENT 1GHP_A ATOM 33 CA ILE 38 26.305 -16.755 -18.248 1.00 1.00 ATOM 34 CA PRO 39 28.219 -18.131 -15.262 1.00 1.00 ATOM 35 CA ALA 40 30.107 -14.848 -15.378 1.00 1.00 ATOM 36 CA LEU 41 26.869 -12.891 -15.284 1.00 1.00 ATOM 37 CA GLY 42 25.801 -15.077 -12.354 1.00 1.00 ATOM 38 CA LYS 43 28.987 -13.867 -10.685 1.00 1.00 ATOM 39 CA VAL 44 28.641 -10.240 -11.706 1.00 1.00 ATOM 40 CA ASN 45 25.089 -9.998 -10.318 1.00 1.00 ATOM 41 CA ASP 46 25.338 -12.570 -7.549 1.00 1.00 ATOM 42 CA SER 47 22.185 -14.114 -8.962 1.00 1.00 ATOM 43 CA GLN 48 20.917 -17.289 -10.565 1.00 1.00 ATOM 44 CA LEU 49 20.061 -17.404 -14.271 1.00 1.00 ATOM 45 CA GLY 50 17.745 -19.872 -16.013 1.00 1.00 ATOM 46 CA ILE 51 17.797 -19.763 -19.803 1.00 1.00 ATOM 47 CA CYS 52 16.053 -21.513 -22.618 1.00 1.00 ATOM 48 CA VAL 53 16.019 -20.105 -26.130 1.00 1.00 ATOM 49 CA LEU 54 14.820 -21.687 -29.343 1.00 1.00 ATOM 50 CA GLU 55 15.281 -20.298 -32.823 1.00 1.00 ATOM 51 CA PRO 56 12.047 -21.694 -34.320 1.00 1.00 ATOM 52 CA ASP 57 13.535 -21.590 -37.866 1.00 1.00 ATOM 53 CA GLY 58 16.603 -23.765 -37.208 1.00 1.00 ATOM 54 CA THR 59 15.475 -25.526 -34.079 1.00 1.00 ATOM 55 CA MET 60 18.724 -24.236 -32.513 1.00 1.00 ATOM 56 CA ILE 61 18.543 -24.013 -28.661 1.00 1.00 ATOM 57 CA HIS 62 20.618 -22.162 -26.011 1.00 1.00 ATOM 59 CA ALA 63 20.163 -23.682 -22.457 1.00 1.00 ATOM 60 CA GLY 64 21.683 -22.708 -19.064 1.00 1.00 ATOM 61 CA ASP 65 20.126 -24.023 -15.792 1.00 1.00 ATOM 62 CA TRP 66 17.283 -24.824 -18.275 1.00 1.00 ATOM 63 CA ASN 67 15.962 -27.727 -16.104 1.00 1.00 ATOM 64 CA VAL 68 16.114 -25.762 -12.859 1.00 1.00 ATOM 65 CA SER 69 12.815 -24.619 -11.287 1.00 1.00 ATOM 66 CA PHE 70 12.077 -20.883 -10.920 1.00 1.00 ATOM 67 CA THR 71 8.917 -18.950 -9.938 1.00 1.00 ATOM 68 CA MET 72 7.479 -17.911 -13.329 1.00 1.00 ATOM 69 CA GLN 73 5.510 -15.089 -11.647 1.00 1.00 ATOM 70 CA SER 74 3.628 -12.910 -14.182 1.00 1.00 ATOM 71 CA ILE 75 5.180 -14.604 -17.248 1.00 1.00 ATOM 72 CA SER 76 2.388 -17.167 -16.754 1.00 1.00 ATOM 73 CA LYS 77 -0.022 -14.410 -18.036 1.00 1.00 ATOM 74 CA VAL 78 1.217 -15.066 -21.622 1.00 1.00 ATOM 75 CA ILE 79 0.548 -18.771 -21.270 1.00 1.00 ATOM 76 CA SER 80 -3.013 -18.234 -19.816 1.00 1.00 ATOM 77 CA PHE 81 -3.763 -15.604 -22.443 1.00 1.00 ATOM 78 CA ILE 82 -2.708 -17.958 -25.246 1.00 1.00 ATOM 79 CA ALA 83 -4.745 -20.857 -23.857 1.00 1.00 ATOM 80 CA ALA 84 -7.898 -18.726 -23.712 1.00 1.00 ATOM 81 CA CYS 85 -7.180 -17.562 -27.312 1.00 1.00 TER END ################################ # # # END # # # ################################ From mailer@bialko.llnl.gov Tue Aug 13 10:53:28 2002 Date: Tue, 13 Aug 2002 10:53:23 -0700 (PDT) From: Automatic Reply To: karplus@soe.ucsc.edu Subject: T0168 TS samt99.pdb 5 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 Tue Aug 13 10:25:38 PDT 2002 by Adam Zemla # # The PIN number of your submission is: PIN_379651_22064 # (PIN number is not an ACCESSION CODE) # Thank you for your submission. Your prediction has been accepted with an ACCESSION CODE: T0168TS007_5 Current information on models submitted in prediction T0168TS007 MODEL_INDEX PIN CODE DATE E-mail T0168TS007_5 PIN_379651_22064 6269-7633-6117 08/13/02 10:25:38 casp5@bialko.llnl.gov T0168TS007_4 PIN_318953_22043 6269-7633-6117 08/13/02 10:18:14 casp5@bialko.llnl.gov T0168TS007_2 PIN_297527_22040 6269-7633-6117 08/13/02 10:17:17 casp5@bialko.llnl.gov T0168TS007_3 PIN_290988_22039 6269-7633-6117 08/13/02 10:16:57 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 T0168 MODEL_INDEX PIN CODE DATE E-mail T0168TS007_2 PIN_297527_22040 6269-7633-6117 08/13/02 10:17:17 casp5@bialko.llnl.gov T0168TS007_3 PIN_290988_22039 6269-7633-6117 08/13/02 10:16:57 casp5@bialko.llnl.gov T0168TS007_4 PIN_318953_22043 6269-7633-6117 08/13/02 10:18:14 casp5@bialko.llnl.gov T0168TS007_5 PIN_379651_22064 6269-7633-6117 08/13/02 10:25:38 casp5@bialko.llnl.gov T0168SS007_1 PIN_137142_19699 6269-7633-6117 08/07/02 20:01:07 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 T0168 AUTHOR 6269-7633-6117 # Reading MODEL 5 PARENT 1ERM_A # Loading PARENT structure: 1erm (chain: A) # Number of residues in PARENT structure: 262 # Reading prediction format TS (DONE) # Checking the TS prediction MODEL 5 # IMPORTANT NOTE! Not complete main chain atoms for residue I 38 # !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! # # 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 P 39 # IMPORTANT NOTE! Not complete main chain atoms for residue A 40 # IMPORTANT NOTE! Not complete main chain atoms for residue L 41 # IMPORTANT NOTE! Not complete main chain atoms for residue G 42 # IMPORTANT NOTE! Not complete main chain atoms for residue K 43 # IMPORTANT NOTE! Not complete main chain atoms for residue V 44 # IMPORTANT NOTE! Not complete main chain atoms for residue N 45 # IMPORTANT NOTE! Not complete main chain atoms for residue D 46 # IMPORTANT NOTE! Not complete main chain atoms for residue S 47 # IMPORTANT NOTE! Not complete main chain atoms for residue Q 48 # IMPORTANT NOTE! Not complete main chain atoms for residue L 49 # IMPORTANT NOTE! Not complete main chain atoms for residue G 50 # IMPORTANT NOTE! Not complete main chain atoms for residue I 51 # IMPORTANT NOTE! Not complete main chain atoms for residue C 52 # IMPORTANT NOTE! Not complete main chain atoms for residue V 53 # IMPORTANT NOTE! Not complete main chain atoms for residue L 54 # IMPORTANT NOTE! Not complete main chain atoms for residue E 55 # IMPORTANT NOTE! Not complete main chain atoms for residue P 56 # IMPORTANT NOTE! Not complete main chain atoms for residue D 57 # IMPORTANT NOTE! Not complete main chain atoms for residue G 58 # IMPORTANT NOTE! Not complete main chain atoms for residue T 59 # IMPORTANT NOTE! Not complete main chain atoms for residue M 60 # IMPORTANT NOTE! Not complete main chain atoms for residue I 61 # IMPORTANT NOTE! Not complete main chain atoms for residue H 62 # IMPORTANT NOTE! Not complete main chain atoms for residue A 63 # IMPORTANT NOTE! Not complete main chain atoms for residue G 64 # IMPORTANT NOTE! Not complete main chain atoms for residue D 65 # IMPORTANT NOTE! Not complete main chain atoms for residue W 66 # IMPORTANT NOTE! Not complete main chain atoms for residue N 67 # IMPORTANT NOTE! Not complete main chain atoms for residue V 68 # IMPORTANT NOTE! Not complete main chain atoms for residue S 69 # IMPORTANT NOTE! Not complete main chain atoms for residue F 70 # IMPORTANT NOTE! Not complete main chain atoms for residue T 71 # IMPORTANT NOTE! Not complete main chain atoms for residue M 72 # IMPORTANT NOTE! Not complete main chain atoms for residue Q 73 # IMPORTANT NOTE! Not complete main chain atoms for residue S 74 # IMPORTANT NOTE! Not complete main chain atoms for residue I 75 # IMPORTANT NOTE! Not complete main chain atoms for residue S 76 # IMPORTANT NOTE! Not complete main chain atoms for residue K 77 # IMPORTANT NOTE! Not complete main chain atoms for residue V 78 # IMPORTANT NOTE! Not complete main chain atoms for residue I 79 # IMPORTANT NOTE! Not complete main chain atoms for residue S 80 # IMPORTANT NOTE! Not complete main chain atoms for residue F 81 # IMPORTANT NOTE! Not complete main chain atoms for residue I 82 # IMPORTANT NOTE! Not complete main chain atoms for residue A 83 # IMPORTANT NOTE! Not complete main chain atoms for residue A 84 # IMPORTANT NOTE! Not complete main chain atoms for residue C 85 # Checking the TS prediction MODEL 5 (DONE) # MODEL index: 5 # Target name: T0168 # Total number of residues in target: 327 # Total number of residues in model: 48 # Total number of atoms in model: 48 # Number of atoms with 1.0 occupancy: 48 # Number of fragments in model: 1 # Number of METHOD records: 1 # No errors. # Number of Warnings: 48 ################################ # # # SUBMISSION # # # ################################ # # # BEGIN # # # ################################ PFRMAT TS TARGET T0168 AUTHOR 6269-7633-6117 METHOD CAFASP MODEL 5 PARENT 1ERM_A ATOM 33 CA ILE 38 37.558 14.200 32.940 1.00 1.00 ATOM 34 CA PRO 39 37.156 12.327 36.214 1.00 1.00 ATOM 35 CA ALA 40 40.961 11.975 36.416 1.00 1.00 ATOM 36 CA LEU 41 41.269 15.779 35.952 1.00 1.00 ATOM 37 CA GLY 42 38.808 16.329 38.848 1.00 1.00 ATOM 38 CA LYS 43 41.020 14.029 40.930 1.00 1.00 ATOM 39 CA VAL 44 44.201 15.799 39.896 1.00 1.00 ATOM 40 CA ASN 45 42.779 19.279 40.391 1.00 1.00 ATOM 41 CA ASP 46 40.805 18.565 43.567 1.00 1.00 ATOM 42 CA SER 47 37.912 20.424 41.915 1.00 1.00 ATOM 43 CA GLN 48 34.688 20.141 39.872 1.00 1.00 ATOM 44 CA LEU 49 35.042 19.907 36.072 1.00 1.00 ATOM 45 CA GLY 50 32.014 20.437 33.837 1.00 1.00 ATOM 46 CA ILE 51 32.241 19.190 30.295 1.00 1.00 ATOM 47 CA CYS 52 30.082 18.851 27.250 1.00 1.00 ATOM 48 CA VAL 53 30.560 17.707 23.657 1.00 1.00 ATOM 49 CA LEU 54 27.843 18.774 21.272 1.00 1.00 ATOM 50 CA GLU 55 27.177 17.964 17.619 1.00 1.00 ATOM 51 CA PRO 56 27.228 21.222 15.696 1.00 1.00 ATOM 52 CA ASP 57 24.866 20.194 13.020 1.00 1.00 ATOM 54 CA GLY 58 22.723 19.764 18.373 1.00 1.00 ATOM 55 CA THR 59 22.806 16.349 19.966 1.00 1.00 ATOM 56 CA MET 60 24.735 15.899 23.212 1.00 1.00 ATOM 57 CA ILE 61 27.559 13.487 22.586 1.00 1.00 ATOM 58 CA HIS 62 29.130 13.327 25.971 1.00 1.00 ATOM 59 CA ALA 63 28.722 15.230 29.229 1.00 1.00 ATOM 60 CA GLY 64 29.998 15.529 32.776 1.00 1.00 ATOM 61 CA ASP 65 28.141 17.779 35.265 1.00 1.00 ATOM 62 CA TRP 66 26.260 19.358 32.304 1.00 1.00 ATOM 63 CA ASN 67 23.762 21.222 34.447 1.00 1.00 ATOM 64 CA VAL 68 25.874 22.478 37.313 1.00 1.00 ATOM 65 CA SER 69 26.682 26.157 37.305 1.00 1.00 ATOM 66 CA PHE 70 30.205 27.442 36.705 1.00 1.00 ATOM 67 CA THR 71 31.569 31.010 36.445 1.00 1.00 ATOM 68 CA MET 72 31.867 32.000 32.808 1.00 1.00 ATOM 69 CA GLN 73 34.875 34.284 33.321 1.00 1.00 ATOM 70 CA SER 74 36.206 35.723 30.034 1.00 1.00 ATOM 71 CA ILE 75 34.339 33.240 27.912 1.00 1.00 ATOM 72 CA SER 76 31.397 35.693 28.149 1.00 1.00 ATOM 73 CA LYS 77 33.305 37.925 25.710 1.00 1.00 ATOM 74 CA VAL 78 32.005 35.873 22.818 1.00 1.00 ATOM 75 CA ILE 79 28.434 36.385 23.928 1.00 1.00 ATOM 76 CA SER 80 29.076 40.129 24.287 1.00 1.00 ATOM 77 CA PHE 81 30.348 40.518 20.708 1.00 1.00 ATOM 78 CA ILE 82 27.421 38.405 19.603 1.00 1.00 ATOM 79 CA ALA 83 25.056 40.965 21.086 1.00 1.00 ATOM 80 CA ALA 84 27.081 43.736 19.528 1.00 1.00 ATOM 81 CA CYS 85 26.854 42.073 16.154 1.00 1.00 TER END ################################ # # # END # # # ################################ From mailer@bialko.llnl.gov Tue Aug 13 10:56:28 2002 Date: Tue, 13 Aug 2002 10:56:23 -0700 (PDT) From: Automatic Reply To: karplus@soe.ucsc.edu Subject: T0168 TS samt99.pdb 1 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 Tue Aug 13 10:28:51 PDT 2002 by Adam Zemla # # The PIN number of your submission is: PIN_410961_22074 # (PIN number is not an ACCESSION CODE) # Thank you for your submission. Your prediction has been accepted with an ACCESSION CODE: T0168TS007_1 Current information on models submitted in prediction T0168TS007 MODEL_INDEX PIN CODE DATE E-mail T0168TS007_1 PIN_410961_22074 6269-7633-6117 08/13/02 10:28:51 casp5@bialko.llnl.gov T0168TS007_5 PIN_379651_22064 6269-7633-6117 08/13/02 10:25:38 casp5@bialko.llnl.gov T0168TS007_4 PIN_318953_22043 6269-7633-6117 08/13/02 10:18:14 casp5@bialko.llnl.gov T0168TS007_2 PIN_297527_22040 6269-7633-6117 08/13/02 10:17:17 casp5@bialko.llnl.gov T0168TS007_3 PIN_290988_22039 6269-7633-6117 08/13/02 10:16:57 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 T0168 MODEL_INDEX PIN CODE DATE E-mail T0168TS007_1 PIN_410961_22074 6269-7633-6117 08/13/02 10:28:51 casp5@bialko.llnl.gov T0168TS007_2 PIN_297527_22040 6269-7633-6117 08/13/02 10:17:17 casp5@bialko.llnl.gov T0168TS007_3 PIN_290988_22039 6269-7633-6117 08/13/02 10:16:57 casp5@bialko.llnl.gov T0168TS007_4 PIN_318953_22043 6269-7633-6117 08/13/02 10:18:14 casp5@bialko.llnl.gov T0168TS007_5 PIN_379651_22064 6269-7633-6117 08/13/02 10:25:38 casp5@bialko.llnl.gov T0168SS007_1 PIN_137142_19699 6269-7633-6117 08/07/02 20:01:07 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 T0168 AUTHOR 6269-7633-6117 # Reading MODEL 1 PARENT 1PIO_A # Loading PARENT structure: 1pio (chain: A) # Number of residues in PARENT structure: 256 # Reading prediction format TS (DONE) # Checking the TS prediction MODEL 1 # IMPORTANT NOTE! Not complete main chain atoms for residue I 38 # !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! # # 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 P 39 # IMPORTANT NOTE! Not complete main chain atoms for residue A 40 # IMPORTANT NOTE! Not complete main chain atoms for residue L 41 # IMPORTANT NOTE! Not complete main chain atoms for residue G 42 # IMPORTANT NOTE! Not complete main chain atoms for residue K 43 # IMPORTANT NOTE! Not complete main chain atoms for residue V 44 # IMPORTANT NOTE! Not complete main chain atoms for residue N 45 # IMPORTANT NOTE! Not complete main chain atoms for residue D 46 # IMPORTANT NOTE! Not complete main chain atoms for residue S 47 # IMPORTANT NOTE! Not complete main chain atoms for residue Q 48 # IMPORTANT NOTE! Not complete main chain atoms for residue L 49 # IMPORTANT NOTE! Not complete main chain atoms for residue G 50 # IMPORTANT NOTE! Not complete main chain atoms for residue I 51 # IMPORTANT NOTE! Not complete main chain atoms for residue C 52 # IMPORTANT NOTE! Not complete main chain atoms for residue V 53 # IMPORTANT NOTE! Not complete main chain atoms for residue L 54 # IMPORTANT NOTE! Not complete main chain atoms for residue E 55 # IMPORTANT NOTE! Not complete main chain atoms for residue P 56 # IMPORTANT NOTE! Not complete main chain atoms for residue D 57 # IMPORTANT NOTE! Not complete main chain atoms for residue G 58 # IMPORTANT NOTE! Not complete main chain atoms for residue T 59 # IMPORTANT NOTE! Not complete main chain atoms for residue M 60 # IMPORTANT NOTE! Not complete main chain atoms for residue I 61 # IMPORTANT NOTE! Not complete main chain atoms for residue H 62 # IMPORTANT NOTE! Not complete main chain atoms for residue A 63 # IMPORTANT NOTE! Not complete main chain atoms for residue G 64 # IMPORTANT NOTE! Not complete main chain atoms for residue D 65 # IMPORTANT NOTE! Not complete main chain atoms for residue W 66 # IMPORTANT NOTE! Not complete main chain atoms for residue N 67 # IMPORTANT NOTE! Not complete main chain atoms for residue V 68 # IMPORTANT NOTE! Not complete main chain atoms for residue S 69 # IMPORTANT NOTE! Not complete main chain atoms for residue F 70 # IMPORTANT NOTE! Not complete main chain atoms for residue T 71 # IMPORTANT NOTE! Not complete main chain atoms for residue M 72 # IMPORTANT NOTE! Not complete main chain atoms for residue Q 73 # IMPORTANT NOTE! Not complete main chain atoms for residue S 74 # IMPORTANT NOTE! Not complete main chain atoms for residue I 75 # IMPORTANT NOTE! Not complete main chain atoms for residue S 76 # IMPORTANT NOTE! Not complete main chain atoms for residue K 77 # IMPORTANT NOTE! Not complete main chain atoms for residue V 78 # IMPORTANT NOTE! Not complete main chain atoms for residue I 79 # IMPORTANT NOTE! Not complete main chain atoms for residue S 80 # IMPORTANT NOTE! Not complete main chain atoms for residue F 81 # IMPORTANT NOTE! Not complete main chain atoms for residue I 82 # IMPORTANT NOTE! Not complete main chain atoms for residue A 83 # IMPORTANT NOTE! Not complete main chain atoms for residue A 84 # IMPORTANT NOTE! Not complete main chain atoms for residue C 85 # Checking the TS prediction MODEL 1 (DONE) # MODEL index: 1 # Target name: T0168 # Total number of residues in target: 327 # Total number of residues in model: 48 # Total number of atoms in model: 48 # Number of atoms with 1.0 occupancy: 48 # Number of fragments in model: 1 # Number of METHOD records: 1 # No errors. # Number of Warnings: 48 ################################ # # # SUBMISSION # # # ################################ # # # BEGIN # # # ################################ PFRMAT TS TARGET T0168 AUTHOR 6269-7633-6117 METHOD CAFASP MODEL 1 PARENT 1PIO_A ATOM 33 CA ILE 38 30.636 34.529 52.748 1.00 1.00 ATOM 34 CA PRO 39 29.760 32.346 55.763 1.00 1.00 ATOM 35 CA ALA 40 32.485 33.912 57.880 1.00 1.00 ATOM 36 CA LEU 41 31.206 37.322 56.742 1.00 1.00 ATOM 37 CA GLY 42 27.933 36.566 58.571 1.00 1.00 ATOM 38 CA LYS 43 29.633 35.525 61.827 1.00 1.00 ATOM 39 CA VAL 44 31.831 38.573 61.511 1.00 1.00 ATOM 40 CA ASN 45 28.949 40.994 60.883 1.00 1.00 ATOM 41 CA ASP 46 26.069 39.189 62.562 1.00 1.00 ATOM 42 CA SER 47 23.878 39.718 59.498 1.00 1.00 ATOM 43 CA GLN 48 22.421 37.459 56.797 1.00 1.00 ATOM 44 CA LEU 49 23.650 37.218 53.241 1.00 1.00 ATOM 45 CA GLY 50 21.705 36.588 50.077 1.00 1.00 ATOM 46 CA ILE 51 23.928 36.378 46.979 1.00 1.00 ATOM 47 CA CYS 52 23.441 35.533 43.277 1.00 1.00 ATOM 48 CA VAL 53 26.025 36.294 40.622 1.00 1.00 ATOM 49 CA LEU 54 25.387 35.153 37.074 1.00 1.00 ATOM 50 CA GLU 55 28.065 35.615 34.511 1.00 1.00 ATOM 51 CA PRO 56 26.340 36.670 31.279 1.00 1.00 ATOM 52 CA ASP 57 29.332 35.414 29.274 1.00 1.00 ATOM 53 CA GLY 58 30.308 32.077 30.884 1.00 1.00 ATOM 54 CA THR 59 26.961 31.552 32.574 1.00 1.00 ATOM 55 CA MET 60 28.739 30.753 35.838 1.00 1.00 ATOM 56 CA ILE 61 26.509 31.285 38.896 1.00 1.00 ATOM 57 CA HIS 62 27.963 31.959 42.288 1.00 1.00 ATOM 59 CA ALA 63 25.362 31.827 45.041 1.00 1.00 ATOM 60 CA GLY 64 25.021 31.874 48.805 1.00 1.00 ATOM 61 CA ASP 65 21.438 31.828 50.202 1.00 1.00 ATOM 62 CA TRP 66 20.048 32.747 46.746 1.00 1.00 ATOM 63 CA ASN 67 16.737 30.972 47.573 1.00 1.00 ATOM 64 CA VAL 68 15.994 32.942 50.720 1.00 1.00 ATOM 65 CA SER 69 13.405 35.664 50.791 1.00 1.00 ATOM 66 CA PHE 70 14.614 39.191 51.740 1.00 1.00 ATOM 67 CA THR 71 13.084 42.658 51.355 1.00 1.00 ATOM 68 CA MET 72 14.520 43.930 48.045 1.00 1.00 ATOM 69 CA GLN 73 13.696 47.584 48.955 1.00 1.00 ATOM 70 CA SER 74 14.256 50.437 46.512 1.00 1.00 ATOM 71 CA ILE 75 16.260 48.152 44.173 1.00 1.00 ATOM 72 CA SER 76 12.810 47.343 42.790 1.00 1.00 ATOM 73 CA LYS 77 13.017 50.580 40.749 1.00 1.00 ATOM 74 CA VAL 78 15.247 48.775 38.244 1.00 1.00 ATOM 75 CA ILE 79 12.427 46.304 37.567 1.00 1.00 ATOM 76 CA SER 80 9.701 49.004 37.538 1.00 1.00 ATOM 77 CA PHE 81 11.518 51.264 35.080 1.00 1.00 ATOM 78 CA ILE 82 12.875 48.419 32.917 1.00 1.00 ATOM 79 CA ALA 83 9.220 47.324 32.419 1.00 1.00 ATOM 80 CA ALA 84 8.083 50.836 31.429 1.00 1.00 ATOM 81 CA CYS 85 10.900 50.917 28.890 1.00 1.00 TER END ################################ # # # END # # # ################################