From mailer@bialko.llnl.gov Wed Jul 24 09:46:49 2002 Date: Wed, 24 Jul 2002 09:46:43 -0700 (PDT) From: Automatic Reply To: karplus@soe.ucsc.edu X-SpamBouncer: 1.4 (10/07/01) X-SBPass: NoBounce X-SBClass: OK # # Protein Structure Prediction Center, LLNL, Livermore, CA # Verification system Wed Jul 24 09:19:23 PDT 2002 by Adam Zemla # # The PIN number of your submission is: PIN_310794_13826 # (PIN number is not an ACCESSION CODE) # Thank you for your submission. Your prediction has been accepted with an ACCESSION CODE: T0161SS389_1 Current information on models submitted in prediction T0161SS389 MODEL_INDEX PIN CODE DATE E-mail T0161SS389_1 PIN_310794_13826 1549-8716-6404 07/24/02 09:19:23 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 T0161 MODEL_INDEX PIN CODE DATE E-mail T0161SS389_1 PIN_310794_13826 1549-8716-6404 07/24/02 09:19:23 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 T0161 AUTHOR 1549-8716-6404 # Reading MODEL 1 # Reading prediction format SS (DONE) # Checking the SS prediction MODEL 1 # Checking the SS prediction MODEL 1 (DONE) # MODEL index: 1 # Total number of residues in model: 156 # Number of residues with nonzero confidence: 156 # Number of METHOD records: 65 # No errors. ################################ # # # SUBMISSION # # # ################################ # # # BEGIN # # # ################################ PFRMAT SS TARGET T0161 AUTHOR 1549-8716-6404 METHOD CAFASP METHOD samt02_dssp_ehl METHOD This file is the result of combining several RDB files, specifically METHOD T0161.t2k.dssp-ebghstl.rdb (weight 1.53986) METHOD T0161.t2k.stride-ebghtl.rdb (weight 1.24869) METHOD T0161.t2k.str.rdb (weight 1.53983) METHOD These files were combined by translating their predictions into EHL METHOD predictions with tables generated by compare-real, and then combining METHOD those predictions with weights proportional to their mutual information METHOD with the EHL alphabet. The comments from the individual files follow. METHOD METHOD Comments from T0161.t2k.dssp-ebghstl.rdb METHOD ============================================ METHOD TARGET T0161 METHOD Using neural net t2k-5740-IDaaHr-5-15-7-15-9-15-13-ebghstl-seeded.net METHOD This is a 4-layer network, with METHOD window units METHOD 5 15 METHOD 7 15 METHOD 9 15 METHOD 13 7 (1 EBGHSTL ) METHOD The input amino acid frequencies were determined from METHOD alignment T0161.t2k-thin90.a2m.gz METHOD with weighted counts, using HenikoffWeight(-1 bits/column, 1) METHOD Counts were regularized to probabilities using METHOD /projects/compbio/lib/recode3.20comp METHOD Total sequence weight for alignment was 1 METHOD METHOD ============================================ METHOD Comments from T0161.t2k.stride-ebghtl.rdb METHOD ============================================ METHOD TARGET T0161 METHOD Using neural net t2k-5651-IDaaHr-5-15-7-15-9-15-13-ebghtl-seeded.net METHOD This is a 4-layer network, with METHOD window units METHOD 5 15 METHOD 7 15 METHOD 9 15 METHOD 13 6 (1 EBGHTL ) METHOD The input amino acid frequencies were determined from METHOD alignment T0161.t2k-thin90.a2m.gz METHOD with weighted counts, using HenikoffWeight(-1 bits/column, 1) METHOD Counts were regularized to probabilities using METHOD /projects/compbio/lib/recode3.20comp METHOD Total sequence weight for alignment was 1 METHOD METHOD ============================================ METHOD Comments from T0161.t2k.str.rdb METHOD ============================================ METHOD TARGET T0161 METHOD Using neural net t2k-5651-IDaaHr-5-15-7-15-9-15-13-str-seeded.net METHOD This is a 4-layer network, with METHOD window units METHOD 5 15 METHOD 7 15 METHOD 9 15 METHOD 13 13 (1 str ) METHOD The input amino acid frequencies were determined from METHOD alignment T0161.t2k-thin90.a2m.gz METHOD with weighted counts, using HenikoffWeight(-1 bits/column, 1) METHOD Counts were regularized to probabilities using METHOD /projects/compbio/lib/recode3.20comp METHOD Total sequence weight for alignment was 1 METHOD METHOD ============================================ MODEL 1 M C 0.94 S C 0.83 E H 0.50 T H 0.60 D H 0.67 L H 0.73 L H 0.75 L H 0.79 K H 0.76 M H 0.72 V H 0.61 R H 0.49 Q C 0.59 P C 0.60 V C 0.46 K C 0.34 L H 0.46 Y H 0.49 S H 0.48 V H 0.69 A H 0.73 T H 0.74 L H 0.75 F H 0.77 H H 0.78 E H 0.77 F H 0.84 S H 0.85 E H 0.87 V H 0.87 I H 0.85 T H 0.82 K H 0.78 L H 0.71 E H 0.65 H H 0.57 S H 0.49 V C 0.46 Q C 0.55 K C 0.58 E C 0.73 P C 0.71 T C 0.60 S C 0.51 L C 0.45 L C 0.51 S C 0.62 E H 0.52 E H 0.59 N H 0.58 W H 0.69 H H 0.78 K H 0.87 Q H 0.87 F H 0.88 L H 0.89 K H 0.87 F H 0.88 A H 0.84 Q H 0.75 A H 0.63 L C 0.60 P C 0.68 A C 0.64 H C 0.71 G C 0.78 S C 0.72 A C 0.54 S C 0.49 W H 0.41 L C 0.47 N C 0.60 L H 0.48 D H 0.62 D H 0.77 A H 0.84 L H 0.85 Q H 0.85 A H 0.84 V H 0.78 V H 0.64 G C 0.52 N C 0.63 S C 0.50 R H 0.68 S H 0.78 A H 0.85 F H 0.86 L H 0.91 H H 0.92 Q H 0.92 L H 0.94 I H 0.93 A H 0.90 K H 0.85 L H 0.76 K H 0.68 S H 0.60 R H 0.52 H C 0.44 L C 0.36 Q E 0.39 V E 0.52 L E 0.53 E E 0.51 L E 0.35 N C 0.49 K C 0.57 I C 0.68 G C 0.81 S C 0.82 E C 0.81 P C 0.75 L C 0.70 D C 0.71 L C 0.55 S C 0.64 N C 0.70 L C 0.84 P C 0.83 A C 0.76 P C 0.64 F E 0.48 Y E 0.68 V E 0.74 L E 0.66 L C 0.58 P C 0.65 E H 0.51 S H 0.57 F H 0.64 A H 0.67 A H 0.65 R H 0.62 I H 0.54 T H 0.53 L H 0.46 L E 0.45 V H 0.39 Q C 0.41 D C 0.55 K C 0.61 A C 0.63 L C 0.70 P C 0.62 Y E 0.49 V E 0.70 R E 0.78 V E 0.76 S E 0.67 F E 0.58 E E 0.52 Y E 0.46 W C 0.48 H C 0.75 A C 0.98 END ################################ # # # END # # # ################################ From mailer@bialko.llnl.gov Thu Aug 15 02:40:18 2002 Date: Thu, 15 Aug 2002 02:40:12 -0700 (PDT) From: Automatic Reply To: karplus@soe.ucsc.edu Subject: T0161 TS samt02.pdb 1 X-SpamBouncer: 1.4 (10/07/01) X-SBPass: NoBounce X-SBClass: OK # # Protein Structure Prediction Center, LLNL, Livermore, CA # Verification system Thu Aug 15 02:12:21 PDT 2002 by Adam Zemla # # The PIN number of your submission is: PIN_250859_24310 # (PIN number is not an ACCESSION CODE) # Thank you for your submission. Your prediction has been accepted with an ACCESSION CODE: T0161TS189_1 Current information on models submitted in prediction T0161TS189 MODEL_INDEX PIN CODE DATE E-mail T0161TS189_1 PIN_250859_24310 5035-2079-5263 08/15/02 02:12:21 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 T0161 MODEL_INDEX PIN CODE DATE E-mail T0161TS189_1 PIN_250859_24310 5035-2079-5263 08/15/02 02:12:21 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 T0161 AUTHOR 5035-2079-5263 # Reading MODEL 1 PARENT 1LPU_A # Loading PARENT structure: 1lpu (chain: A) # Number of residues in PARENT structure: 327 # Reading prediction format TS (DONE) # Checking the TS prediction MODEL 1 # IMPORTANT NOTE! Not complete main chain atoms for residue K 16 # !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! # # 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 17 # IMPORTANT NOTE! Not complete main chain atoms for residue Y 18 # IMPORTANT NOTE! Not complete main chain atoms for residue S 19 # IMPORTANT NOTE! Not complete main chain atoms for residue V 20 # IMPORTANT NOTE! Not complete main chain atoms for residue A 21 # IMPORTANT NOTE! Not complete main chain atoms for residue T 22 # IMPORTANT NOTE! Not complete main chain atoms for residue L 23 # IMPORTANT NOTE! Not complete main chain atoms for residue F 24 # IMPORTANT NOTE! Not complete main chain atoms for residue S 28 # IMPORTANT NOTE! Not complete main chain atoms for residue E 29 # IMPORTANT NOTE! Not complete main chain atoms for residue V 30 # IMPORTANT NOTE! Not complete main chain atoms for residue I 31 # IMPORTANT NOTE! Not complete main chain atoms for residue V 38 # IMPORTANT NOTE! Not complete main chain atoms for residue Q 39 # IMPORTANT NOTE! Not complete main chain atoms for residue K 40 # IMPORTANT NOTE! Not complete main chain atoms for residue E 41 # IMPORTANT NOTE! Not complete main chain atoms for residue P 42 # IMPORTANT NOTE! Not complete main chain atoms for residue L 45 # IMPORTANT NOTE! Not complete main chain atoms for residue L 46 # IMPORTANT NOTE! Not complete main chain atoms for residue S 47 # IMPORTANT NOTE! Not complete main chain atoms for residue E 48 # IMPORTANT NOTE! Not complete main chain atoms for residue E 49 # IMPORTANT NOTE! Not complete main chain atoms for residue N 50 # IMPORTANT NOTE! Not complete main chain atoms for residue W 51 # IMPORTANT NOTE! Not complete main chain atoms for residue H 52 # IMPORTANT NOTE! Not complete main chain atoms for residue K 53 # IMPORTANT NOTE! Not complete main chain atoms for residue Q 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 K 57 # IMPORTANT NOTE! Not complete main chain atoms for residue F 58 # IMPORTANT NOTE! Not complete main chain atoms for residue A 59 # IMPORTANT NOTE! Not complete main chain atoms for residue Q 60 # IMPORTANT NOTE! Not complete main chain atoms for residue A 61 # IMPORTANT NOTE! Not complete main chain atoms for residue L 62 # IMPORTANT NOTE! Not complete main chain atoms for residue P 63 # IMPORTANT NOTE! Not complete main chain atoms for residue A 64 # IMPORTANT NOTE! Not complete main chain atoms for residue H 65 # IMPORTANT NOTE! Not complete main chain atoms for residue G 66 # IMPORTANT NOTE! Not complete main chain atoms for residue S 67 # IMPORTANT NOTE! Not complete main chain atoms for residue A 68 # IMPORTANT NOTE! Not complete main chain atoms for residue S 69 # IMPORTANT NOTE! Not complete main chain atoms for residue W 70 # IMPORTANT NOTE! Not complete main chain atoms for residue L 71 # IMPORTANT NOTE! Not complete main chain atoms for residue N 72 # IMPORTANT NOTE! Not complete main chain atoms for residue L 73 # IMPORTANT NOTE! Not complete main chain atoms for residue D 74 # IMPORTANT NOTE! Not complete main chain atoms for residue D 75 # IMPORTANT NOTE! Not complete main chain atoms for residue A 76 # IMPORTANT NOTE! Not complete main chain atoms for residue L 77 # IMPORTANT NOTE! Not complete main chain atoms for residue Q 78 # IMPORTANT NOTE! Not complete main chain atoms for residue A 79 # IMPORTANT NOTE! Not complete main chain atoms for residue V 80 # IMPORTANT NOTE! Not complete main chain atoms for residue V 81 # IMPORTANT NOTE! Not complete main chain atoms for residue G 82 # IMPORTANT NOTE! Not complete main chain atoms for residue N 83 # IMPORTANT NOTE! Not complete main chain atoms for residue S 84 # Checking the TS prediction MODEL 1 (DONE) # MODEL index: 1 # Target name: T0161 # Total number of residues in target: 156 # Total number of residues in model: 58 # Total number of atoms in model: 58 # Number of atoms with 1.0 occupancy: 58 # Number of fragments in model: 1 # Number of METHOD records: 1 # No errors. # Number of Warnings: 58 ################################ # # # SUBMISSION # # # ################################ # # # BEGIN # # # ################################ PFRMAT TS TARGET T0161 AUTHOR 5035-2079-5263 METHOD CAFASP MODEL 1 PARENT 1LPU_A ATOM 214 CA LYS 16 15.447 -4.227 5.692 1.00 1.00 ATOM 215 CA LEU 17 11.935 -5.679 5.617 1.00 1.00 ATOM 216 CA TYR 18 13.069 -8.982 7.034 1.00 1.00 ATOM 217 CA SER 19 14.863 -7.061 9.779 1.00 1.00 ATOM 218 CA VAL 20 11.692 -5.056 10.508 1.00 1.00 ATOM 219 CA ALA 21 9.776 -8.341 10.595 1.00 1.00 ATOM 220 CA THR 22 12.187 -9.690 13.203 1.00 1.00 ATOM 221 CA LEU 23 11.640 -6.612 15.332 1.00 1.00 ATOM 222 CA PHE 24 7.912 -6.824 14.905 1.00 1.00 ATOM 223 CA SER 28 7.785 -10.549 15.845 1.00 1.00 ATOM 224 CA GLU 29 9.855 -9.676 18.922 1.00 1.00 ATOM 225 CA VAL 30 7.372 -7.036 19.975 1.00 1.00 ATOM 226 CA ILE 31 4.090 -8.940 19.458 1.00 1.00 ATOM 227 CA VAL 38 5.367 -12.217 20.890 1.00 1.00 ATOM 228 CA GLN 39 7.402 -10.440 23.627 1.00 1.00 ATOM 229 CA LYS 40 10.477 -12.385 22.674 1.00 1.00 ATOM 230 CA GLU 41 13.682 -10.433 22.297 1.00 1.00 ATOM 231 CA PRO 42 15.103 -11.165 20.041 1.00 1.00 ATOM 232 CA LEU 45 12.822 -13.549 18.159 1.00 1.00 ATOM 233 CA LEU 46 15.448 -15.580 16.246 1.00 1.00 ATOM 234 CA SER 47 18.235 -16.116 18.792 1.00 1.00 ATOM 235 CA GLU 48 21.163 -17.731 16.998 1.00 1.00 ATOM 236 CA GLU 49 24.662 -18.004 18.543 1.00 1.00 ATOM 237 CA ASN 50 26.497 -17.677 15.230 1.00 1.00 ATOM 238 CA TRP 51 25.486 -17.162 11.606 1.00 1.00 ATOM 239 CA HIS 52 24.890 -20.847 10.978 1.00 1.00 ATOM 240 CA LYS 53 22.816 -21.210 14.144 1.00 1.00 ATOM 241 CA GLN 54 20.904 -18.144 12.943 1.00 1.00 ATOM 242 CA PHE 55 19.654 -19.933 9.829 1.00 1.00 ATOM 243 CA LEU 56 18.903 -23.080 11.841 1.00 1.00 ATOM 244 CA LYS 57 16.645 -21.116 14.202 1.00 1.00 ATOM 245 CA PHE 58 14.884 -19.495 11.232 1.00 1.00 ATOM 246 CA ALA 59 14.457 -22.902 9.581 1.00 1.00 ATOM 247 CA GLN 60 12.937 -24.373 12.752 1.00 1.00 ATOM 248 CA ALA 61 10.150 -21.805 12.494 1.00 1.00 ATOM 249 CA LEU 62 9.606 -21.275 8.759 1.00 1.00 ATOM 250 CA PRO 63 10.308 -24.902 7.769 1.00 1.00 ATOM 251 CA ALA 64 12.917 -26.251 5.389 1.00 1.00 ATOM 252 CA HIS 65 10.500 -26.892 2.527 1.00 1.00 ATOM 253 CA GLY 66 10.311 -23.155 1.769 1.00 1.00 ATOM 254 CA SER 67 14.040 -22.896 2.372 1.00 1.00 ATOM 255 CA ALA 68 14.808 -25.425 -0.354 1.00 1.00 ATOM 256 CA SER 69 12.210 -23.822 -2.673 1.00 1.00 ATOM 257 CA TRP 70 14.044 -20.538 -2.083 1.00 1.00 ATOM 258 CA LEU 71 17.511 -22.058 -2.562 1.00 1.00 ATOM 259 CA ASN 72 16.423 -23.740 -5.786 1.00 1.00 ATOM 265 CA LEU 73 24.205 -24.471 1.019 1.00 1.00 ATOM 266 CA ASP 74 27.494 -25.399 2.630 1.00 1.00 ATOM 267 CA ASP 75 27.234 -29.134 3.406 1.00 1.00 ATOM 268 CA ALA 76 28.056 -28.391 7.072 1.00 1.00 ATOM 269 CA LEU 77 25.336 -25.728 7.214 1.00 1.00 ATOM 270 CA GLN 78 22.949 -27.985 5.306 1.00 1.00 ATOM 271 CA ALA 79 23.317 -30.638 8.003 1.00 1.00 ATOM 272 CA VAL 80 22.961 -28.241 10.940 1.00 1.00 ATOM 273 CA VAL 81 19.748 -26.996 9.374 1.00 1.00 ATOM 274 CA GLY 82 18.405 -30.493 8.829 1.00 1.00 ATOM 275 CA ASN 83 14.722 -30.872 8.129 1.00 1.00 ATOM 276 CA SER 84 11.854 -29.268 9.967 1.00 1.00 TER END ################################ # # # END # # # ################################ From mailer@bialko.llnl.gov Thu Aug 15 02:46:07 2002 Date: Thu, 15 Aug 2002 02:46:01 -0700 (PDT) From: Automatic Reply To: karplus@soe.ucsc.edu Subject: T0161 TS samt02.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 02:18:04 PDT 2002 by Adam Zemla # # The PIN number of your submission is: PIN_311923_24327 # (PIN number is not an ACCESSION CODE) # Thank you for your submission. Your prediction has been accepted with an ACCESSION CODE: T0161TS189_2 Current information on models submitted in prediction T0161TS189 MODEL_INDEX PIN CODE DATE E-mail T0161TS189_2 PIN_311923_24327 5035-2079-5263 08/15/02 02:18:04 casp5@bialko.llnl.gov T0161TS189_1 PIN_250859_24310 5035-2079-5263 08/15/02 02:12:21 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 T0161 MODEL_INDEX PIN CODE DATE E-mail T0161TS189_1 PIN_250859_24310 5035-2079-5263 08/15/02 02:12:21 casp5@bialko.llnl.gov T0161TS189_2 PIN_311923_24327 5035-2079-5263 08/15/02 02:18:04 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 T0161 AUTHOR 5035-2079-5263 # Reading MODEL 2 PARENT 1CI9_A # Loading PARENT structure: 1ci9 (chain: A) # Number of residues in PARENT structure: 377 # Reading prediction format TS (DONE) # Checking the TS prediction MODEL 2 # IMPORTANT NOTE! Not complete main chain atoms for residue E 29 # !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! # # 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 V 30 # IMPORTANT NOTE! Not complete main chain atoms for residue I 31 # IMPORTANT NOTE! Not complete main chain atoms for residue T 32 # IMPORTANT NOTE! Not complete main chain atoms for residue K 33 # IMPORTANT NOTE! Not complete main chain atoms for residue L 34 # IMPORTANT NOTE! Not complete main chain atoms for residue E 35 # IMPORTANT NOTE! Not complete main chain atoms for residue H 36 # IMPORTANT NOTE! Not complete main chain atoms for residue S 37 # IMPORTANT NOTE! Not complete main chain atoms for residue V 38 # IMPORTANT NOTE! Not complete main chain atoms for residue Q 39 # IMPORTANT NOTE! Not complete main chain atoms for residue K 40 # IMPORTANT NOTE! Not complete main chain atoms for residue E 41 # IMPORTANT NOTE! Not complete main chain atoms for residue P 42 # IMPORTANT NOTE! Not complete main chain atoms for residue T 43 # IMPORTANT NOTE! Not complete main chain atoms for residue S 44 # IMPORTANT NOTE! Not complete main chain atoms for residue L 45 # IMPORTANT NOTE! Not complete main chain atoms for residue N 50 # IMPORTANT NOTE! Not complete main chain atoms for residue W 51 # IMPORTANT NOTE! Not complete main chain atoms for residue H 52 # IMPORTANT NOTE! Not complete main chain atoms for residue K 53 # IMPORTANT NOTE! Not complete main chain atoms for residue Q 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 K 57 # IMPORTANT NOTE! Not complete main chain atoms for residue F 58 # IMPORTANT NOTE! Not complete main chain atoms for residue A 59 # IMPORTANT NOTE! Not complete main chain atoms for residue Q 60 # IMPORTANT NOTE! Not complete main chain atoms for residue A 61 # IMPORTANT NOTE! Not complete main chain atoms for residue L 62 # IMPORTANT NOTE! Not complete main chain atoms for residue P 63 # IMPORTANT NOTE! Not complete main chain atoms for residue A 64 # IMPORTANT NOTE! Not complete main chain atoms for residue H 65 # IMPORTANT NOTE! Not complete main chain atoms for residue G 66 # IMPORTANT NOTE! Not complete main chain atoms for residue S 67 # IMPORTANT NOTE! Not complete main chain atoms for residue A 68 # IMPORTANT NOTE! Not complete main chain atoms for residue S 69 # IMPORTANT NOTE! Not complete main chain atoms for residue W 70 # IMPORTANT NOTE! Not complete main chain atoms for residue L 71 # IMPORTANT NOTE! Not complete main chain atoms for residue N 72 # IMPORTANT NOTE! Not complete main chain atoms for residue L 73 # IMPORTANT NOTE! Not complete main chain atoms for residue D 74 # IMPORTANT NOTE! Not complete main chain atoms for residue D 75 # IMPORTANT NOTE! Not complete main chain atoms for residue A 76 # IMPORTANT NOTE! Not complete main chain atoms for residue L 77 # IMPORTANT NOTE! Not complete main chain atoms for residue Q 78 # IMPORTANT NOTE! Not complete main chain atoms for residue A 79 # IMPORTANT NOTE! Not complete main chain atoms for residue V 80 # IMPORTANT NOTE! Not complete main chain atoms for residue V 81 # IMPORTANT NOTE! Not complete main chain atoms for residue G 82 # IMPORTANT NOTE! Not complete main chain atoms for residue N 83 # IMPORTANT NOTE! Not complete main chain atoms for residue S 84 # IMPORTANT NOTE! Not complete main chain atoms for residue R 85 # IMPORTANT NOTE! Not complete main chain atoms for residue S 86 # IMPORTANT NOTE! Not complete main chain atoms for residue A 87 # IMPORTANT NOTE! Not complete main chain atoms for residue F 88 # IMPORTANT NOTE! Not complete main chain atoms for residue L 89 # IMPORTANT NOTE! Not complete main chain atoms for residue H 90 # IMPORTANT NOTE! Not complete main chain atoms for residue Q 91 # IMPORTANT NOTE! Not complete main chain atoms for residue L 92 # IMPORTANT NOTE! Not complete main chain atoms for residue I 93 # IMPORTANT NOTE! Not complete main chain atoms for residue A 94 # IMPORTANT NOTE! Not complete main chain atoms for residue K 95 # IMPORTANT NOTE! Not complete main chain atoms for residue R 99 # IMPORTANT NOTE! Not complete main chain atoms for residue H 100 # IMPORTANT NOTE! Not complete main chain atoms for residue L 101 # IMPORTANT NOTE! Not complete main chain atoms for residue Q 102 # IMPORTANT NOTE! Not complete main chain atoms for residue V 103 # IMPORTANT NOTE! Not complete main chain atoms for residue L 104 # IMPORTANT NOTE! Not complete main chain atoms for residue E 105 # IMPORTANT NOTE! Not complete main chain atoms for residue L 106 # IMPORTANT NOTE! Not complete main chain atoms for residue N 107 # IMPORTANT NOTE! Not complete main chain atoms for residue K 108 # IMPORTANT NOTE! Not complete main chain atoms for residue I 109 # IMPORTANT NOTE! Not complete main chain atoms for residue G 110 # IMPORTANT NOTE! Not complete main chain atoms for residue S 111 # IMPORTANT NOTE! Not complete main chain atoms for residue E 112 # IMPORTANT NOTE! Not complete main chain atoms for residue P 113 # IMPORTANT NOTE! Not complete main chain atoms for residue L 114 # IMPORTANT NOTE! Not complete main chain atoms for residue D 115 # IMPORTANT NOTE! Not complete main chain atoms for residue L 116 # IMPORTANT NOTE! Not complete main chain atoms for residue S 117 # IMPORTANT NOTE! Not complete main chain atoms for residue N 118 # IMPORTANT NOTE! Not complete main chain atoms for residue L 119 # IMPORTANT NOTE! Not complete main chain atoms for residue P 120 # IMPORTANT NOTE! Not complete main chain atoms for residue A 121 # IMPORTANT NOTE! Not complete main chain atoms for residue P 122 # IMPORTANT NOTE! Not complete main chain atoms for residue F 123 # IMPORTANT NOTE! Not complete main chain atoms for residue Y 124 # IMPORTANT NOTE! Not complete main chain atoms for residue V 125 # IMPORTANT NOTE! Not complete main chain atoms for residue L 126 # IMPORTANT NOTE! Not complete main chain atoms for residue L 127 # IMPORTANT NOTE! Not complete main chain atoms for residue P 128 # IMPORTANT NOTE! Not complete main chain atoms for residue E 129 # IMPORTANT NOTE! Not complete main chain atoms for residue S 130 # IMPORTANT NOTE! Not complete main chain atoms for residue F 131 # IMPORTANT NOTE! Not complete main chain atoms for residue A 132 # IMPORTANT NOTE! Not complete main chain atoms for residue A 133 # IMPORTANT NOTE! Not complete main chain atoms for residue R 134 # Checking the TS prediction MODEL 2 (DONE) # MODEL index: 2 # Target name: T0161 # Total number of residues in target: 156 # Total number of residues in model: 99 # Total number of atoms in model: 99 # Number of atoms with 1.0 occupancy: 99 # Number of fragments in model: 1 # Number of METHOD records: 1 # No errors. # Number of Warnings: 99 ################################ # # # SUBMISSION # # # ################################ # # # BEGIN # # # ################################ PFRMAT TS TARGET T0161 AUTHOR 5035-2079-5263 METHOD CAFASP MODEL 2 PARENT 1CI9_A ATOM 141 CA GLU 29 -27.472 38.273 71.311 1.00 1.00 ATOM 142 CA VAL 30 -24.124 36.569 70.922 1.00 1.00 ATOM 143 CA ILE 31 -23.860 35.989 74.677 1.00 1.00 ATOM 144 CA THR 32 -27.437 34.692 74.709 1.00 1.00 ATOM 145 CA LYS 33 -26.598 32.257 71.890 1.00 1.00 ATOM 146 CA LEU 34 -23.583 31.051 73.794 1.00 1.00 ATOM 147 CA GLU 35 -25.499 30.569 77.075 1.00 1.00 ATOM 148 CA HIS 36 -23.187 32.897 78.985 1.00 1.00 ATOM 149 CA SER 37 -24.357 33.804 82.487 1.00 1.00 ATOM 150 CA VAL 38 -23.989 37.148 84.240 1.00 1.00 ATOM 151 CA GLN 39 -23.741 35.465 87.662 1.00 1.00 ATOM 152 CA LYS 40 -27.104 36.593 89.104 1.00 1.00 ATOM 153 CA GLU 41 -29.170 33.695 87.848 1.00 1.00 ATOM 154 CA PRO 42 -28.870 30.072 88.882 1.00 1.00 ATOM 155 CA THR 43 -27.426 27.706 86.250 1.00 1.00 ATOM 156 CA SER 44 -26.497 24.012 86.373 1.00 1.00 ATOM 157 CA LEU 45 -22.775 24.370 85.547 1.00 1.00 ATOM 158 CA ASN 50 -19.597 25.715 87.186 1.00 1.00 ATOM 159 CA TRP 51 -17.341 28.741 86.737 1.00 1.00 ATOM 160 CA HIS 52 -14.878 26.983 84.413 1.00 1.00 ATOM 161 CA LYS 53 -17.830 26.107 82.154 1.00 1.00 ATOM 162 CA GLN 54 -19.132 29.660 82.131 1.00 1.00 ATOM 163 CA PHE 55 -15.619 30.928 81.327 1.00 1.00 ATOM 164 CA LEU 56 -15.219 28.392 78.535 1.00 1.00 ATOM 165 CA LYS 57 -18.431 29.730 77.000 1.00 1.00 ATOM 166 CA PHE 58 -17.266 33.295 77.502 1.00 1.00 ATOM 167 CA ALA 59 -13.876 32.742 75.910 1.00 1.00 ATOM 168 CA GLN 60 -15.624 31.406 72.815 1.00 1.00 ATOM 169 CA ALA 61 -17.373 34.701 72.130 1.00 1.00 ATOM 170 CA LEU 62 -15.542 37.276 70.024 1.00 1.00 ATOM 171 CA PRO 63 -14.127 40.267 71.878 1.00 1.00 ATOM 172 CA ALA 64 -15.999 43.518 71.141 1.00 1.00 ATOM 173 CA HIS 65 -12.818 45.526 70.526 1.00 1.00 ATOM 174 CA GLY 66 -9.063 45.340 71.000 1.00 1.00 ATOM 175 CA SER 67 -7.924 45.172 74.654 1.00 1.00 ATOM 176 CA ALA 68 -7.059 48.641 75.848 1.00 1.00 ATOM 177 CA SER 69 -8.864 50.377 72.980 1.00 1.00 ATOM 178 CA TRP 70 -12.183 51.048 74.697 1.00 1.00 ATOM 179 CA LEU 71 -14.409 50.612 77.764 1.00 1.00 ATOM 180 CA ASN 72 -17.266 48.152 78.214 1.00 1.00 ATOM 181 CA LEU 73 -18.795 46.810 81.431 1.00 1.00 ATOM 182 CA ASP 74 -18.067 43.094 81.564 1.00 1.00 ATOM 186 CA ASP 75 -15.705 36.757 87.075 1.00 1.00 ATOM 187 CA ALA 76 -12.611 35.906 85.030 1.00 1.00 ATOM 188 CA LEU 77 -10.469 37.404 87.794 1.00 1.00 ATOM 189 CA GLN 78 -12.254 35.248 90.412 1.00 1.00 ATOM 190 CA ALA 79 -10.962 32.188 88.596 1.00 1.00 ATOM 191 CA VAL 80 -7.476 33.733 88.458 1.00 1.00 ATOM 192 CA VAL 81 -7.546 34.248 92.205 1.00 1.00 ATOM 193 CA GLY 82 -8.466 30.595 92.690 1.00 1.00 ATOM 194 CA ASN 83 -5.513 29.475 90.516 1.00 1.00 ATOM 195 CA SER 84 -3.066 31.850 92.174 1.00 1.00 ATOM 196 CA ARG 85 -4.026 30.915 95.741 1.00 1.00 ATOM 197 CA SER 86 -4.954 27.239 95.361 1.00 1.00 ATOM 198 CA ALA 87 -8.178 28.009 97.237 1.00 1.00 ATOM 199 CA PHE 88 -11.859 28.360 96.286 1.00 1.00 ATOM 200 CA LEU 89 -12.784 32.020 95.721 1.00 1.00 ATOM 201 CA HIS 90 -14.775 32.329 98.924 1.00 1.00 ATOM 202 CA GLN 91 -11.840 31.189 101.059 1.00 1.00 ATOM 203 CA LEU 92 -9.402 33.316 99.108 1.00 1.00 ATOM 204 CA ILE 93 -11.502 36.504 99.515 1.00 1.00 ATOM 205 CA ALA 94 -11.885 35.666 103.199 1.00 1.00 ATOM 206 CA LYS 95 -8.141 35.426 103.667 1.00 1.00 ATOM 207 CA ARG 99 -7.074 38.337 101.464 1.00 1.00 ATOM 208 CA HIS 100 -9.732 40.879 102.400 1.00 1.00 ATOM 209 CA LEU 101 -12.466 39.978 104.868 1.00 1.00 ATOM 210 CA GLN 102 -10.222 38.691 107.682 1.00 1.00 ATOM 211 CA VAL 103 -7.710 41.576 107.583 1.00 1.00 ATOM 212 CA LEU 104 -10.545 44.172 107.420 1.00 1.00 ATOM 213 CA GLU 105 -12.726 42.634 110.111 1.00 1.00 ATOM 214 CA LEU 106 -15.570 41.795 107.684 1.00 1.00 ATOM 215 CA ASN 107 -17.333 39.093 109.688 1.00 1.00 ATOM 216 CA LYS 108 -20.704 38.879 107.938 1.00 1.00 ATOM 217 CA ILE 109 -19.957 38.387 104.237 1.00 1.00 ATOM 218 CA GLY 110 -19.394 35.407 101.905 1.00 1.00 ATOM 219 CA SER 111 -20.650 33.636 98.759 1.00 1.00 ATOM 220 CA GLU 112 -23.047 31.007 100.147 1.00 1.00 ATOM 221 CA PRO 113 -25.251 31.411 103.249 1.00 1.00 ATOM 222 CA LEU 114 -27.361 28.927 105.219 1.00 1.00 ATOM 223 CA ASP 115 -29.338 31.641 107.028 1.00 1.00 ATOM 224 CA LEU 116 -32.209 33.006 104.912 1.00 1.00 ATOM 225 CA SER 117 -33.891 34.533 108.011 1.00 1.00 ATOM 226 CA ASN 118 -31.144 37.155 108.124 1.00 1.00 ATOM 227 CA LEU 119 -31.660 38.405 104.553 1.00 1.00 ATOM 228 CA PRO 120 -33.421 41.259 102.892 1.00 1.00 ATOM 229 CA ALA 121 -35.987 39.643 100.533 1.00 1.00 ATOM 230 CA PRO 122 -35.590 40.910 96.924 1.00 1.00 ATOM 231 CA PHE 123 -38.401 42.956 95.355 1.00 1.00 ATOM 232 CA TYR 124 -38.600 44.691 91.953 1.00 1.00 ATOM 233 CA VAL 125 -40.136 48.115 91.236 1.00 1.00 ATOM 234 CA LEU 126 -43.877 48.110 90.767 1.00 1.00 ATOM 235 CA LEU 127 -47.206 49.909 91.194 1.00 1.00 ATOM 236 CA PRO 128 -49.104 49.960 93.441 1.00 1.00 ATOM 237 CA GLU 129 -46.166 48.325 95.259 1.00 1.00 ATOM 238 CA SER 130 -42.864 46.525 94.675 1.00 1.00 ATOM 239 CA PHE 131 -43.256 42.797 93.989 1.00 1.00 ATOM 240 CA ALA 132 -41.404 39.892 95.623 1.00 1.00 ATOM 241 CA ALA 133 -39.116 38.097 93.150 1.00 1.00 ATOM 242 CA ARG 134 -38.891 34.322 92.496 1.00 1.00 TER END ################################ # # # END # # # ################################