From mailer@bialko.llnl.gov Fri Aug 16 06:13:08 2002 Date: Fri, 16 Aug 2002 06:13:02 -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 Fri Aug 16 05:44:58 PDT 2002 by Adam Zemla # # The PIN number of your submission is: PIN_577677_25735 # (PIN number is not an ACCESSION CODE) # Thank you for your submission. Your prediction has been accepted with an ACCESSION CODE: T0189SS389_1 Current information on models submitted in prediction T0189SS389 MODEL_INDEX PIN CODE DATE E-mail T0189SS389_1 PIN_577677_25735 1549-8716-6404 08/16/02 05:44:58 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 T0189 MODEL_INDEX PIN CODE DATE E-mail T0189SS389_1 PIN_577677_25735 1549-8716-6404 08/16/02 05:44:58 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 T0189 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: 319 # Number of residues with nonzero confidence: 319 # Number of METHOD records: 65 # No errors. ################################ # # # SUBMISSION # # # ################################ # # # BEGIN # # # ################################ PFRMAT SS TARGET T0189 AUTHOR 1549-8716-6404 METHOD CAFASP METHOD samt02_dssp_ehl METHOD This file is the result of combining several RDB files, specifically METHOD T0189.t2k.dssp-ebghstl.rdb (weight 1.53986) METHOD T0189.t2k.stride-ebghtl.rdb (weight 1.24869) METHOD T0189.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 T0189.t2k.dssp-ebghstl.rdb METHOD ============================================ METHOD TARGET T0189 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 T0189.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 188 METHOD METHOD ============================================ METHOD Comments from T0189.t2k.stride-ebghtl.rdb METHOD ============================================ METHOD TARGET T0189 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 T0189.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 188 METHOD METHOD ============================================ METHOD Comments from T0189.t2k.str.rdb METHOD ============================================ METHOD TARGET T0189 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 T0189.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 188 METHOD METHOD ============================================ MODEL 1 M C 0.94 V E 0.60 L E 0.92 T E 0.97 V E 0.97 T E 0.86 L C 0.57 N C 0.74 P C 0.58 A E 0.50 L E 0.69 D E 0.76 R E 0.77 E E 0.81 I E 0.73 F E 0.64 I C 0.53 E C 0.75 D C 0.80 F C 0.83 Q C 0.90 V C 0.84 N C 0.83 R C 0.74 L C 0.56 Y C 0.51 R C 0.55 I C 0.60 N C 0.62 D C 0.66 L C 0.71 S C 0.81 K C 0.69 T C 0.55 Q C 0.50 M C 0.45 S C 0.69 P C 0.84 G C 0.87 G C 0.76 K H 0.72 G H 0.93 I H 0.97 N H 0.97 V H 0.98 S H 0.98 I H 0.98 A H 0.98 L H 0.98 S H 0.97 K H 0.92 L C 0.54 G C 0.98 V C 0.96 P C 0.77 S E 0.79 V E 0.95 A E 0.97 T E 0.95 G E 0.81 F E 0.63 V C 0.61 G C 0.86 G C 0.81 Y C 0.71 M H 0.58 G H 0.83 K H 0.95 I H 0.96 L H 0.96 V H 0.97 E H 0.97 E H 0.96 L H 0.94 R H 0.91 K H 0.79 I H 0.58 S C 0.70 K C 0.80 L C 0.88 I C 0.84 T C 0.80 T C 0.60 N C 0.59 F E 0.53 V E 0.83 Y E 0.89 V E 0.85 E E 0.51 G C 0.88 E C 0.91 T C 0.76 R C 0.66 E E 0.57 N E 0.73 I E 0.91 E E 0.97 I E 0.98 I E 0.98 D E 0.97 E E 0.94 K E 0.50 N C 0.92 K C 0.95 T C 0.88 I E 0.52 T E 0.89 A E 0.92 I E 0.93 N E 0.86 F E 0.69 P C 0.66 G C 0.86 P C 0.78 D C 0.65 V C 0.50 T H 0.55 D H 0.59 M H 0.58 D H 0.51 V H 0.78 N H 0.84 H H 0.87 F H 0.87 L H 0.87 R H 0.85 R H 0.79 Y H 0.79 K H 0.90 M H 0.88 T H 0.88 L H 0.85 S H 0.63 K C 0.67 V C 0.90 D C 0.88 C E 0.95 V E 0.98 V E 0.98 I E 0.94 S E 0.55 G C 0.80 S C 0.76 I C 0.77 P C 0.81 P C 0.82 G C 0.86 V C 0.89 N C 0.88 E H 0.88 G H 0.94 I H 0.96 C H 0.97 N H 0.98 E H 0.97 L H 0.98 V H 0.98 R H 0.97 L H 0.97 A H 0.97 R H 0.96 E H 0.90 R C 0.67 G C 0.98 V C 0.92 F E 0.69 V E 0.92 F E 0.94 V E 0.89 E C 0.55 Q C 0.91 T C 0.91 P C 0.78 R C 0.62 L H 0.55 L H 0.61 E H 0.66 R H 0.68 I H 0.76 Y H 0.83 E H 0.83 G H 0.84 P H 0.74 E H 0.52 F C 0.66 P C 0.88 N C 0.84 V E 0.84 V E 0.90 K E 0.84 P C 0.53 D C 0.84 L H 0.76 R H 0.93 G H 0.97 N H 0.97 H H 0.97 A H 0.97 S H 0.95 F H 0.93 L H 0.66 G C 0.89 V C 0.93 D C 0.87 L C 0.85 K C 0.90 T C 0.89 F H 0.68 D H 0.73 D H 0.80 Y H 0.94 V H 0.96 K H 0.96 L H 0.97 A H 0.97 E H 0.96 K H 0.96 L H 0.94 A H 0.87 E H 0.70 K C 0.65 S C 0.95 Q C 0.92 V E 0.77 S E 0.96 V E 0.98 V E 0.97 S E 0.91 Y E 0.60 E C 0.82 V C 0.85 K C 0.87 N C 0.67 D E 0.76 I E 0.95 V E 0.97 A E 0.96 T E 0.71 R C 0.92 E C 0.95 G C 0.69 V E 0.74 W E 0.91 L E 0.90 I E 0.78 R C 0.56 S C 0.67 K C 0.74 E C 0.78 E C 0.65 I E 0.51 D E 0.72 T E 0.78 S E 0.75 H E 0.58 L C 0.60 L C 0.70 G C 0.72 A C 0.50 G H 0.71 D H 0.92 A H 0.96 Y H 0.97 V H 0.97 A H 0.97 G H 0.98 M H 0.98 V H 0.97 Y H 0.96 Y H 0.94 F H 0.86 I H 0.69 K C 0.61 H C 0.85 G C 0.96 A C 0.93 N C 0.86 F H 0.94 L H 0.96 E H 0.97 M H 0.97 A H 0.97 K H 0.97 F H 0.96 G H 0.96 F H 0.96 A H 0.96 S H 0.96 A H 0.95 L H 0.94 A H 0.91 A H 0.85 T H 0.70 R H 0.53 R C 0.56 K C 0.77 E C 0.89 K C 0.86 Y C 0.84 M C 0.88 P C 0.93 D C 0.92 L H 0.92 E H 0.95 A H 0.96 I H 0.96 K H 0.95 K H 0.91 E H 0.86 Y H 0.78 D H 0.59 H C 0.57 F C 0.61 T E 0.62 V E 0.77 E E 0.80 R E 0.74 V C 0.59 K C 0.97 END END ################################ # # # END # # # ################################ From mailer@bialko.llnl.gov Thu Aug 22 13:38:20 2002 Date: Thu, 22 Aug 2002 13:38:14 -0700 (PDT) From: Automatic Reply To: karplus@soe.ucsc.edu Subject: T0189 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 22 13:09:44 PDT 2002 by Adam Zemla # # The PIN number of your submission is: PIN_246301_31430 # (PIN number is not an ACCESSION CODE) # Thank you for your submission. Your prediction has been accepted with an ACCESSION CODE: T0189TS189_1 Current information on models submitted in prediction T0189TS189 MODEL_INDEX PIN CODE DATE E-mail T0189TS189_1 PIN_246301_31430 5035-2079-5263 08/22/02 13:09:44 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 T0189 MODEL_INDEX PIN CODE DATE E-mail T0189TS189_1 PIN_246301_31430 5035-2079-5263 08/22/02 13:09:44 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 T0189 AUTHOR 5035-2079-5263 # Reading MODEL 1 PARENT 1RKD # Loading PARENT structure: 1rkd (chain: ) # Number of residues in PARENT structure: 306 # Reading prediction format TS (DONE) # Checking the TS prediction MODEL 1 # IMPORTANT NOTE! Not complete main chain atoms for residue V 2 # !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! # # It is requested that coordinate data be supplied for at least # # all non-hydrogen main chain atoms, i.e. the N, CA, C and O # # atoms of every residue. Specifically, if only CA atoms are # # predicted by the method, predictors are encouraged to build # # the main chain atoms for every residue before submission to # # CASP. If only CA atoms were submitted it would not be possible # # to run most of the analysis software, which would severely # # limit the evaluation of that prediction. # # !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! # # IMPORTANT NOTE! Not complete main chain atoms for residue L 3 # IMPORTANT NOTE! Not complete main chain atoms for residue T 4 # IMPORTANT NOTE! Not complete main chain atoms for residue V 5 # IMPORTANT NOTE! Not complete main chain atoms for residue T 6 # IMPORTANT NOTE! Not complete main chain atoms for residue L 7 # IMPORTANT NOTE! Not complete main chain atoms for residue N 8 # IMPORTANT NOTE! Not complete main chain atoms for residue P 9 # IMPORTANT NOTE! Not complete main chain atoms for residue A 10 # IMPORTANT NOTE! Not complete main chain atoms for residue L 11 # IMPORTANT NOTE! Not complete main chain atoms for residue D 12 # IMPORTANT NOTE! Not complete main chain atoms for residue R 13 # IMPORTANT NOTE! Not complete main chain atoms for residue E 14 # IMPORTANT NOTE! Not complete main chain atoms for residue I 15 # IMPORTANT NOTE! Not complete main chain atoms for residue F 16 # IMPORTANT NOTE! Not complete main chain atoms for residue I 17 # IMPORTANT NOTE! Not complete main chain atoms for residue E 18 # IMPORTANT NOTE! Not complete main chain atoms for residue D 19 # IMPORTANT NOTE! Not complete main chain atoms for residue F 20 # IMPORTANT NOTE! Not complete main chain atoms for residue Q 21 # IMPORTANT NOTE! Not complete main chain atoms for residue V 22 # IMPORTANT NOTE! Not complete main chain atoms for residue N 23 # IMPORTANT NOTE! Not complete main chain atoms for residue R 24 # IMPORTANT NOTE! Not complete main chain atoms for residue L 25 # IMPORTANT NOTE! Not complete main chain atoms for residue Y 26 # IMPORTANT NOTE! Not complete main chain atoms for residue R 27 # IMPORTANT NOTE! Not complete main chain atoms for residue I 28 # IMPORTANT NOTE! Not complete main chain atoms for residue S 32 # IMPORTANT NOTE! Not complete main chain atoms for residue K 33 # IMPORTANT NOTE! Not complete main chain atoms for residue T 34 # IMPORTANT NOTE! Not complete main chain atoms for residue Q 35 # IMPORTANT NOTE! Not complete main chain atoms for residue M 36 # IMPORTANT NOTE! Not complete main chain atoms for residue S 37 # IMPORTANT NOTE! Not complete main chain atoms for residue P 38 # IMPORTANT NOTE! Not complete main chain atoms for residue G 39 # IMPORTANT NOTE! Not complete main chain atoms for residue G 40 # IMPORTANT NOTE! Not complete main chain atoms for residue K 41 # IMPORTANT NOTE! Not complete main chain atoms for residue G 42 # IMPORTANT NOTE! Not complete main chain atoms for residue I 43 # IMPORTANT NOTE! Not complete main chain atoms for residue N 44 # IMPORTANT NOTE! Not complete main chain atoms for residue V 45 # IMPORTANT NOTE! Not complete main chain atoms for residue S 46 # IMPORTANT NOTE! Not complete main chain atoms for residue I 47 # IMPORTANT NOTE! Not complete main chain atoms for residue A 48 # IMPORTANT NOTE! Not complete main chain atoms for residue L 49 # IMPORTANT NOTE! Not complete main chain atoms for residue S 50 # IMPORTANT NOTE! Not complete main chain atoms for residue K 51 # IMPORTANT NOTE! Not complete main chain atoms for residue L 52 # IMPORTANT NOTE! Not complete main chain atoms for residue G 53 # IMPORTANT NOTE! Not complete main chain atoms for residue V 54 # IMPORTANT NOTE! Not complete main chain atoms for residue P 55 # IMPORTANT NOTE! Not complete main chain atoms for residue S 56 # IMPORTANT NOTE! Not complete main chain atoms for residue V 57 # IMPORTANT NOTE! Not complete main chain atoms for residue A 58 # IMPORTANT NOTE! Not complete main chain atoms for residue T 59 # IMPORTANT NOTE! Not complete main chain atoms for residue G 60 # IMPORTANT NOTE! Not complete main chain atoms for residue F 61 # IMPORTANT NOTE! Not complete main chain atoms for residue V 62 # IMPORTANT NOTE! Not complete main chain atoms for residue G 63 # IMPORTANT NOTE! Not complete main chain atoms for residue G 64 # IMPORTANT NOTE! Not complete main chain atoms for residue Y 65 # IMPORTANT NOTE! Not complete main chain atoms for residue M 66 # IMPORTANT NOTE! Not complete main chain atoms for residue G 67 # IMPORTANT NOTE! Not complete main chain atoms for residue K 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 V 71 # IMPORTANT NOTE! Not complete main chain atoms for residue E 72 # IMPORTANT NOTE! Not complete main chain atoms for residue E 73 # IMPORTANT NOTE! Not complete main chain atoms for residue L 74 # IMPORTANT NOTE! Not complete main chain atoms for residue R 75 # IMPORTANT NOTE! Not complete main chain atoms for residue K 76 # IMPORTANT NOTE! Not complete main chain atoms for residue K 79 # IMPORTANT NOTE! Not complete main chain atoms for residue L 80 # IMPORTANT NOTE! Not complete main chain atoms for residue I 81 # IMPORTANT NOTE! Not complete main chain atoms for residue T 82 # IMPORTANT NOTE! Not complete main chain atoms for residue T 83 # IMPORTANT NOTE! Not complete main chain atoms for residue N 84 # IMPORTANT NOTE! Not complete main chain atoms for residue F 85 # IMPORTANT NOTE! Not complete main chain atoms for residue V 86 # IMPORTANT NOTE! Not complete main chain atoms for residue Y 87 # IMPORTANT NOTE! Not complete main chain atoms for residue V 88 # IMPORTANT NOTE! Not complete main chain atoms for residue E 89 # IMPORTANT NOTE! Not complete main chain atoms for residue G 90 # IMPORTANT NOTE! Not complete main chain atoms for residue E 91 # IMPORTANT NOTE! Not complete main chain atoms for residue T 92 # IMPORTANT NOTE! Not complete main chain atoms for residue R 93 # IMPORTANT NOTE! Not complete main chain atoms for residue E 94 # IMPORTANT NOTE! Not complete main chain atoms for residue N 95 # IMPORTANT NOTE! Not complete main chain atoms for residue I 96 # IMPORTANT NOTE! Not complete main chain atoms for residue E 97 # IMPORTANT NOTE! Not complete main chain atoms for residue I 98 # IMPORTANT NOTE! Not complete main chain atoms for residue I 99 # IMPORTANT NOTE! Not complete main chain atoms for residue D 100 # IMPORTANT NOTE! Not complete main chain atoms for residue E 101 # IMPORTANT NOTE! Not complete main chain atoms for residue K 102 # IMPORTANT NOTE! Not complete main chain atoms for residue N 103 # IMPORTANT NOTE! Not complete main chain atoms for residue K 104 # IMPORTANT NOTE! Not complete main chain atoms for residue T 105 # IMPORTANT NOTE! Not complete main chain atoms for residue I 106 # IMPORTANT NOTE! Not complete main chain atoms for residue T 107 # IMPORTANT NOTE! Not complete main chain atoms for residue A 108 # IMPORTANT NOTE! Not complete main chain atoms for residue I 109 # IMPORTANT NOTE! Not complete main chain atoms for residue N 110 # IMPORTANT NOTE! Not complete main chain atoms for residue F 111 # IMPORTANT NOTE! Not complete main chain atoms for residue P 112 # IMPORTANT NOTE! Not complete main chain atoms for residue G 113 # IMPORTANT NOTE! Not complete main chain atoms for residue P 114 # IMPORTANT NOTE! Not complete main chain atoms for residue D 115 # IMPORTANT NOTE! Not complete main chain atoms for residue V 116 # IMPORTANT NOTE! Not complete main chain atoms for residue T 117 # IMPORTANT NOTE! Not complete main chain atoms for residue D 118 # IMPORTANT NOTE! Not complete main chain atoms for residue M 119 # IMPORTANT NOTE! Not complete main chain atoms for residue D 120 # IMPORTANT NOTE! Not complete main chain atoms for residue V 121 # IMPORTANT NOTE! Not complete main chain atoms for residue N 122 # IMPORTANT NOTE! Not complete main chain atoms for residue H 123 # IMPORTANT NOTE! Not complete main chain atoms for residue L 125 # IMPORTANT NOTE! Not complete main chain atoms for residue R 126 # IMPORTANT NOTE! Not complete main chain atoms for residue R 127 # IMPORTANT NOTE! Not complete main chain atoms for residue Y 128 # IMPORTANT NOTE! Not complete main chain atoms for residue K 129 # IMPORTANT NOTE! Not complete main chain atoms for residue M 130 # IMPORTANT NOTE! Not complete main chain atoms for residue T 131 # IMPORTANT NOTE! Not complete main chain atoms for residue L 132 # IMPORTANT NOTE! Not complete main chain atoms for residue S 133 # IMPORTANT NOTE! Not complete main chain atoms for residue K 134 # IMPORTANT NOTE! Not complete main chain atoms for residue V 135 # IMPORTANT NOTE! Not complete main chain atoms for residue D 136 # IMPORTANT NOTE! Not complete main chain atoms for residue C 137 # IMPORTANT NOTE! Not complete main chain atoms for residue V 138 # IMPORTANT NOTE! Not complete main chain atoms for residue V 139 # IMPORTANT NOTE! Not complete main chain atoms for residue I 140 # IMPORTANT NOTE! Not complete main chain atoms for residue S 141 # IMPORTANT NOTE! Not complete main chain atoms for residue P 146 # IMPORTANT NOTE! Not complete main chain atoms for residue G 147 # IMPORTANT NOTE! Not complete main chain atoms for residue V 148 # IMPORTANT NOTE! Not complete main chain atoms for residue N 149 # IMPORTANT NOTE! Not complete main chain atoms for residue E 150 # IMPORTANT NOTE! Not complete main chain atoms for residue G 151 # IMPORTANT NOTE! Not complete main chain atoms for residue I 152 # IMPORTANT NOTE! Not complete main chain atoms for residue C 153 # IMPORTANT NOTE! Not complete main chain atoms for residue N 154 # IMPORTANT NOTE! Not complete main chain atoms for residue E 155 # IMPORTANT NOTE! Not complete main chain atoms for residue L 156 # IMPORTANT NOTE! Not complete main chain atoms for residue V 157 # IMPORTANT NOTE! Not complete main chain atoms for residue R 158 # IMPORTANT NOTE! Not complete main chain atoms for residue L 159 # IMPORTANT NOTE! Not complete main chain atoms for residue A 160 # IMPORTANT NOTE! Not complete main chain atoms for residue R 161 # IMPORTANT NOTE! Not complete main chain atoms for residue E 162 # IMPORTANT NOTE! Not complete main chain atoms for residue R 163 # IMPORTANT NOTE! Not complete main chain atoms for residue G 164 # IMPORTANT NOTE! Not complete main chain atoms for residue V 165 # IMPORTANT NOTE! Not complete main chain atoms for residue F 166 # IMPORTANT NOTE! Not complete main chain atoms for residue V 167 # IMPORTANT NOTE! Not complete main chain atoms for residue F 168 # IMPORTANT NOTE! Not complete main chain atoms for residue V 169 # IMPORTANT NOTE! Not complete main chain atoms for residue E 170 # IMPORTANT NOTE! Not complete main chain atoms for residue Q 171 # IMPORTANT NOTE! Not complete main chain atoms for residue T 172 # IMPORTANT NOTE! Not complete main chain atoms for residue P 173 # IMPORTANT NOTE! Not complete main chain atoms for residue R 174 # IMPORTANT NOTE! Not complete main chain atoms for residue L 175 # IMPORTANT NOTE! Not complete main chain atoms for residue L 176 # IMPORTANT NOTE! Not complete main chain atoms for residue E 177 # IMPORTANT NOTE! Not complete main chain atoms for residue I 179 # IMPORTANT NOTE! Not complete main chain atoms for residue Y 180 # IMPORTANT NOTE! Not complete main chain atoms for residue E 181 # IMPORTANT NOTE! Not complete main chain atoms for residue G 182 # IMPORTANT NOTE! Not complete main chain atoms for residue P 183 # IMPORTANT NOTE! Not complete main chain atoms for residue E 184 # IMPORTANT NOTE! Not complete main chain atoms for residue F 185 # IMPORTANT NOTE! Not complete main chain atoms for residue P 186 # IMPORTANT NOTE! Not complete main chain atoms for residue N 187 # IMPORTANT NOTE! Not complete main chain atoms for residue V 188 # IMPORTANT NOTE! Not complete main chain atoms for residue V 189 # IMPORTANT NOTE! Not complete main chain atoms for residue K 190 # IMPORTANT NOTE! Not complete main chain atoms for residue P 191 # IMPORTANT NOTE! Not complete main chain atoms for residue D 192 # IMPORTANT NOTE! Not complete main chain atoms for residue R 194 # IMPORTANT NOTE! Not complete main chain atoms for residue G 195 # IMPORTANT NOTE! Not complete main chain atoms for residue N 196 # IMPORTANT NOTE! Not complete main chain atoms for residue H 197 # IMPORTANT NOTE! Not complete main chain atoms for residue A 198 # IMPORTANT NOTE! Not complete main chain atoms for residue S 199 # IMPORTANT NOTE! Not complete main chain atoms for residue F 200 # IMPORTANT NOTE! Not complete main chain atoms for residue L 201 # IMPORTANT NOTE! Not complete main chain atoms for residue G 202 # IMPORTANT NOTE! Not complete main chain atoms for residue V 203 # IMPORTANT NOTE! Not complete main chain atoms for residue D 204 # IMPORTANT NOTE! Not complete main chain atoms for residue L 205 # IMPORTANT NOTE! Not complete main chain atoms for residue K 206 # IMPORTANT NOTE! Not complete main chain atoms for residue T 207 # IMPORTANT NOTE! Not complete main chain atoms for residue F 208 # IMPORTANT NOTE! Not complete main chain atoms for residue D 209 # IMPORTANT NOTE! Not complete main chain atoms for residue D 210 # IMPORTANT NOTE! Not complete main chain atoms for residue Y 211 # IMPORTANT NOTE! Not complete main chain atoms for residue V 212 # IMPORTANT NOTE! Not complete main chain atoms for residue K 213 # IMPORTANT NOTE! Not complete main chain atoms for residue L 214 # IMPORTANT NOTE! Not complete main chain atoms for residue A 215 # IMPORTANT NOTE! Not complete main chain atoms for residue E 216 # IMPORTANT NOTE! Not complete main chain atoms for residue K 217 # IMPORTANT NOTE! Not complete main chain atoms for residue L 218 # IMPORTANT NOTE! Not complete main chain atoms for residue A 219 # IMPORTANT NOTE! Not complete main chain atoms for residue E 220 # IMPORTANT NOTE! Not complete main chain atoms for residue K 221 # IMPORTANT NOTE! Not complete main chain atoms for residue S 222 # IMPORTANT NOTE! Not complete main chain atoms for residue Q 223 # IMPORTANT NOTE! Not complete main chain atoms for residue V 224 # IMPORTANT NOTE! Not complete main chain atoms for residue S 225 # IMPORTANT NOTE! Not complete main chain atoms for residue V 226 # IMPORTANT NOTE! Not complete main chain atoms for residue V 227 # IMPORTANT NOTE! Not complete main chain atoms for residue S 228 # IMPORTANT NOTE! Not complete main chain atoms for residue Y 229 # IMPORTANT NOTE! Not complete main chain atoms for residue E 230 # IMPORTANT NOTE! Not complete main chain atoms for residue V 231 # IMPORTANT NOTE! Not complete main chain atoms for residue K 232 # IMPORTANT NOTE! Not complete main chain atoms for residue N 233 # IMPORTANT NOTE! Not complete main chain atoms for residue D 234 # IMPORTANT NOTE! Not complete main chain atoms for residue I 235 # IMPORTANT NOTE! Not complete main chain atoms for residue V 236 # IMPORTANT NOTE! Not complete main chain atoms for residue A 237 # IMPORTANT NOTE! Not complete main chain atoms for residue T 238 # IMPORTANT NOTE! Not complete main chain atoms for residue R 239 # IMPORTANT NOTE! Not complete main chain atoms for residue E 240 # IMPORTANT NOTE! Not complete main chain atoms for residue G 241 # IMPORTANT NOTE! Not complete main chain atoms for residue V 242 # IMPORTANT NOTE! Not complete main chain atoms for residue W 243 # IMPORTANT NOTE! Not complete main chain atoms for residue L 244 # IMPORTANT NOTE! Not complete main chain atoms for residue I 245 # IMPORTANT NOTE! Not complete main chain atoms for residue R 246 # IMPORTANT NOTE! Not complete main chain atoms for residue S 247 # IMPORTANT NOTE! Not complete main chain atoms for residue E 249 # IMPORTANT NOTE! Not complete main chain atoms for residue E 250 # IMPORTANT NOTE! Not complete main chain atoms for residue I 251 # IMPORTANT NOTE! Not complete main chain atoms for residue D 252 # IMPORTANT NOTE! Not complete main chain atoms for residue T 253 # IMPORTANT NOTE! Not complete main chain atoms for residue S 254 # IMPORTANT NOTE! Not complete main chain atoms for residue H 255 # IMPORTANT NOTE! Not complete main chain atoms for residue L 256 # IMPORTANT NOTE! Not complete main chain atoms for residue L 257 # IMPORTANT NOTE! Not complete main chain atoms for residue G 258 # IMPORTANT NOTE! Not complete main chain atoms for residue A 259 # IMPORTANT NOTE! Not complete main chain atoms for residue G 260 # IMPORTANT NOTE! Not complete main chain atoms for residue D 261 # IMPORTANT NOTE! Not complete main chain atoms for residue A 262 # IMPORTANT NOTE! Not complete main chain atoms for residue Y 263 # IMPORTANT NOTE! Not complete main chain atoms for residue V 264 # IMPORTANT NOTE! Not complete main chain atoms for residue A 265 # IMPORTANT NOTE! Not complete main chain atoms for residue G 266 # IMPORTANT NOTE! Not complete main chain atoms for residue M 267 # IMPORTANT NOTE! Not complete main chain atoms for residue V 268 # IMPORTANT NOTE! Not complete main chain atoms for residue Y 269 # IMPORTANT NOTE! Not complete main chain atoms for residue Y 270 # IMPORTANT NOTE! Not complete main chain atoms for residue F 271 # IMPORTANT NOTE! Not complete main chain atoms for residue K 273 # IMPORTANT NOTE! Not complete main chain atoms for residue H 274 # IMPORTANT NOTE! Not complete main chain atoms for residue G 275 # IMPORTANT NOTE! Not complete main chain atoms for residue A 276 # IMPORTANT NOTE! Not complete main chain atoms for residue N 277 # IMPORTANT NOTE! Not complete main chain atoms for residue F 278 # IMPORTANT NOTE! Not complete main chain atoms for residue L 279 # IMPORTANT NOTE! Not complete main chain atoms for residue E 280 # IMPORTANT NOTE! Not complete main chain atoms for residue M 281 # IMPORTANT NOTE! Not complete main chain atoms for residue A 282 # IMPORTANT NOTE! Not complete main chain atoms for residue K 283 # IMPORTANT NOTE! Not complete main chain atoms for residue F 284 # IMPORTANT NOTE! Not complete main chain atoms for residue G 285 # IMPORTANT NOTE! Not complete main chain atoms for residue F 286 # IMPORTANT NOTE! Not complete main chain atoms for residue A 287 # IMPORTANT NOTE! Not complete main chain atoms for residue S 288 # IMPORTANT NOTE! Not complete main chain atoms for residue A 289 # IMPORTANT NOTE! Not complete main chain atoms for residue L 290 # IMPORTANT NOTE! Not complete main chain atoms for residue A 291 # IMPORTANT NOTE! Not complete main chain atoms for residue A 292 # IMPORTANT NOTE! Not complete main chain atoms for residue T 293 # IMPORTANT NOTE! Not complete main chain atoms for residue R 294 # IMPORTANT NOTE! Not complete main chain atoms for residue R 295 # IMPORTANT NOTE! Not complete main chain atoms for residue K 296 # IMPORTANT NOTE! Not complete main chain atoms for residue E 297 # IMPORTANT NOTE! Not complete main chain atoms for residue K 298 # IMPORTANT NOTE! Not complete main chain atoms for residue Y 299 # IMPORTANT NOTE! Not complete main chain atoms for residue M 300 # IMPORTANT NOTE! Not complete main chain atoms for residue P 301 # IMPORTANT NOTE! Not complete main chain atoms for residue D 302 # IMPORTANT NOTE! Not complete main chain atoms for residue L 303 # IMPORTANT NOTE! Not complete main chain atoms for residue E 304 # IMPORTANT NOTE! Not complete main chain atoms for residue A 305 # IMPORTANT NOTE! Not complete main chain atoms for residue I 306 # IMPORTANT NOTE! Not complete main chain atoms for residue K 307 # IMPORTANT NOTE! Not complete main chain atoms for residue K 308 # IMPORTANT NOTE! Not complete main chain atoms for residue E 309 # IMPORTANT NOTE! Not complete main chain atoms for residue Y 310 # IMPORTANT NOTE! Not complete main chain atoms for residue D 311 # IMPORTANT NOTE! Not complete main chain atoms for residue H 312 # Checking the TS prediction MODEL 1 (DONE) # MODEL index: 1 # Target name: T0189 # Total number of residues in target: 319 # Total number of residues in model: 297 # Total number of atoms in model: 297 # Number of atoms with 1.0 occupancy: 297 # Number of fragments in model: 1 # Number of METHOD records: 1 # No errors. # Number of Warnings: 297 ################################ # # # SUBMISSION # # # ################################ # # # BEGIN # # # ################################ PFRMAT TS TARGET T0189 AUTHOR 5035-2079-5263 METHOD CAFASP MODEL 1 PARENT 1RKD ATOM 6 CA VAL 2 -30.063 -1.711 29.443 1.00 1.00 ATOM 7 CA LEU 3 -28.382 1.397 30.797 1.00 1.00 ATOM 8 CA THR 4 -24.845 2.696 30.310 1.00 1.00 ATOM 9 CA VAL 5 -23.563 5.259 32.771 1.00 1.00 ATOM 10 CA THR 6 -20.377 7.135 31.689 1.00 1.00 ATOM 11 CA LEU 7 -18.761 9.402 34.251 1.00 1.00 ATOM 12 CA ASN 8 -16.415 10.022 37.146 1.00 1.00 ATOM 13 CA PRO 9 -15.097 8.029 40.067 1.00 1.00 ATOM 14 CA ALA 10 -13.674 10.032 42.979 1.00 1.00 ATOM 15 CA LEU 11 -12.231 9.310 46.429 1.00 1.00 ATOM 16 CA ASP 12 -14.352 11.578 48.602 1.00 1.00 ATOM 17 CA ARG 13 -12.753 13.086 51.673 1.00 1.00 ATOM 18 CA GLU 14 -15.597 14.495 53.747 1.00 1.00 ATOM 19 CA ILE 15 -15.357 16.588 56.896 1.00 1.00 ATOM 20 CA PHE 16 -18.452 17.508 58.921 1.00 1.00 ATOM 21 CA ILE 17 -18.216 20.881 60.632 1.00 1.00 ATOM 22 CA GLU 18 -20.648 23.423 62.122 1.00 1.00 ATOM 23 CA ASP 19 -20.104 26.258 59.641 1.00 1.00 ATOM 24 CA PHE 20 -18.046 26.414 56.430 1.00 1.00 ATOM 25 CA GLN 21 -14.717 28.209 56.926 1.00 1.00 ATOM 27 CA VAL 22 -11.346 33.025 53.807 1.00 1.00 ATOM 28 CA ASN 23 -8.144 32.750 55.842 1.00 1.00 ATOM 29 CA ARG 24 -9.895 30.872 58.623 1.00 1.00 ATOM 30 CA LEU 25 -9.302 27.418 60.078 1.00 1.00 ATOM 31 CA TYR 26 -12.349 25.601 61.457 1.00 1.00 ATOM 32 CA ARG 27 -12.200 22.489 63.656 1.00 1.00 ATOM 33 CA ILE 28 -14.523 19.852 62.257 1.00 1.00 ATOM 34 CA SER 32 -15.868 16.675 63.768 1.00 1.00 ATOM 35 CA LYS 33 -16.455 13.490 61.794 1.00 1.00 ATOM 36 CA THR 34 -14.106 12.607 58.946 1.00 1.00 ATOM 37 CA GLN 35 -14.572 9.927 56.315 1.00 1.00 ATOM 38 CA MET 36 -12.925 8.699 53.136 1.00 1.00 ATOM 39 CA SER 37 -15.474 6.961 50.863 1.00 1.00 ATOM 40 CA PRO 38 -15.960 6.168 47.147 1.00 1.00 ATOM 41 CA GLY 39 -17.898 8.848 45.257 1.00 1.00 ATOM 42 CA GLY 40 -17.908 10.804 41.979 1.00 1.00 ATOM 43 CA LYS 41 -21.138 11.879 40.174 1.00 1.00 ATOM 44 CA GLY 42 -20.657 9.030 37.675 1.00 1.00 ATOM 45 CA ILE 43 -20.224 6.308 40.304 1.00 1.00 ATOM 46 CA ASN 44 -22.964 7.740 42.524 1.00 1.00 ATOM 47 CA VAL 45 -25.467 7.663 39.601 1.00 1.00 ATOM 48 CA SER 46 -24.258 4.178 38.563 1.00 1.00 ATOM 49 CA ILE 47 -24.823 2.997 42.146 1.00 1.00 ATOM 50 CA ALA 48 -28.235 4.699 42.358 1.00 1.00 ATOM 51 CA LEU 49 -29.231 2.885 39.131 1.00 1.00 ATOM 52 CA SER 50 -27.785 -0.503 40.119 1.00 1.00 ATOM 53 CA LYS 51 -29.205 -0.455 43.655 1.00 1.00 ATOM 54 CA LEU 52 -32.646 0.648 42.447 1.00 1.00 ATOM 55 CA GLY 53 -32.894 -2.257 39.931 1.00 1.00 ATOM 56 CA VAL 54 -31.383 -1.091 36.631 1.00 1.00 ATOM 57 CA PRO 55 -29.533 -3.374 34.214 1.00 1.00 ATOM 58 CA SER 56 -26.441 -1.075 34.181 1.00 1.00 ATOM 59 CA VAL 57 -22.803 -1.036 32.946 1.00 1.00 ATOM 60 CA ALA 58 -20.417 1.812 33.842 1.00 1.00 ATOM 61 CA THR 59 -17.749 3.371 31.570 1.00 1.00 ATOM 62 CA GLY 60 -15.226 5.121 33.826 1.00 1.00 ATOM 63 CA PHE 61 -11.517 5.411 34.572 1.00 1.00 ATOM 64 CA VAL 62 -9.818 4.964 37.931 1.00 1.00 ATOM 65 CA GLY 63 -6.100 5.338 38.794 1.00 1.00 ATOM 66 CA GLY 64 -4.025 2.404 40.050 1.00 1.00 ATOM 67 CA TYR 65 -3.550 3.890 43.499 1.00 1.00 ATOM 69 CA MET 66 -8.469 3.281 46.188 1.00 1.00 ATOM 70 CA GLY 67 -8.559 2.808 42.389 1.00 1.00 ATOM 71 CA LYS 68 -7.770 -0.869 42.757 1.00 1.00 ATOM 72 CA ILE 69 -10.489 -1.342 45.427 1.00 1.00 ATOM 73 CA LEU 70 -13.359 0.670 43.891 1.00 1.00 ATOM 74 CA VAL 71 -14.287 -1.712 41.047 1.00 1.00 ATOM 75 CA GLU 72 -14.780 -4.532 43.523 1.00 1.00 ATOM 76 CA GLU 73 -17.033 -2.310 45.583 1.00 1.00 ATOM 77 CA LEU 74 -19.039 -1.134 42.577 1.00 1.00 ATOM 78 CA ARG 75 -19.583 -4.692 41.257 1.00 1.00 ATOM 79 CA LYS 76 -21.550 -5.427 44.471 1.00 1.00 ATOM 80 CA LYS 79 -24.017 -2.650 43.615 1.00 1.00 ATOM 81 CA LEU 80 -25.275 -4.665 40.599 1.00 1.00 ATOM 82 CA ILE 81 -23.042 -2.688 38.223 1.00 1.00 ATOM 83 CA THR 82 -21.232 -4.358 35.325 1.00 1.00 ATOM 84 CA THR 83 -17.721 -2.917 35.880 1.00 1.00 ATOM 85 CA ASN 84 -16.213 -4.399 32.722 1.00 1.00 ATOM 86 CA PHE 85 -15.851 -0.945 31.137 1.00 1.00 ATOM 87 CA VAL 86 -14.230 0.619 34.221 1.00 1.00 ATOM 88 CA TYR 87 -10.618 0.987 33.104 1.00 1.00 ATOM 89 CA VAL 88 -7.644 1.227 35.512 1.00 1.00 ATOM 90 CA GLU 89 -5.135 3.842 34.239 1.00 1.00 ATOM 91 CA GLY 90 -1.540 2.925 35.133 1.00 1.00 ATOM 92 CA GLU 91 0.700 5.689 36.416 1.00 1.00 ATOM 93 CA THR 92 -2.267 7.844 37.536 1.00 1.00 ATOM 94 CA ARG 93 -4.275 8.444 40.712 1.00 1.00 ATOM 95 CA GLU 94 -8.045 8.268 41.114 1.00 1.00 ATOM 96 CA ASN 95 -9.960 11.569 40.995 1.00 1.00 ATOM 97 CA ILE 96 -10.406 13.203 44.438 1.00 1.00 ATOM 98 CA GLU 97 -13.140 15.309 46.064 1.00 1.00 ATOM 99 CA ILE 98 -12.602 17.423 49.219 1.00 1.00 ATOM 100 CA ILE 99 -15.977 18.052 50.820 1.00 1.00 ATOM 101 CA ASP 100 -17.193 20.053 53.825 1.00 1.00 ATOM 102 CA GLU 101 -20.688 19.277 55.198 1.00 1.00 ATOM 103 CA LYS 102 -22.157 21.903 57.568 1.00 1.00 ATOM 104 CA ASN 103 -24.431 21.619 60.594 1.00 1.00 ATOM 105 CA LYS 104 -27.513 22.132 58.404 1.00 1.00 ATOM 106 CA THR 105 -26.481 19.368 55.979 1.00 1.00 ATOM 107 CA ILE 106 -25.357 21.604 53.127 1.00 1.00 ATOM 108 CA THR 107 -22.038 20.852 51.431 1.00 1.00 ATOM 109 CA ALA 108 -19.302 22.530 49.406 1.00 1.00 ATOM 110 CA ILE 109 -17.174 20.348 47.058 1.00 1.00 ATOM 111 CA ASN 110 -13.844 20.880 45.281 1.00 1.00 ATOM 112 CA PHE 111 -12.719 18.135 42.846 1.00 1.00 ATOM 113 CA PRO 112 -9.465 17.132 41.157 1.00 1.00 ATOM 114 CA GLY 113 -9.962 15.132 37.956 1.00 1.00 ATOM 115 CA PRO 114 -7.026 12.737 38.221 1.00 1.00 ATOM 116 CA ASP 115 -7.635 9.573 36.147 1.00 1.00 ATOM 117 CA VAL 116 -11.181 10.682 35.261 1.00 1.00 ATOM 118 CA THR 117 -9.406 12.925 32.736 1.00 1.00 ATOM 119 CA ASP 118 -8.107 9.797 30.910 1.00 1.00 ATOM 120 CA MET 119 -11.643 8.756 29.905 1.00 1.00 ATOM 121 CA ASP 120 -11.078 9.949 26.343 1.00 1.00 ATOM 122 CA VAL 121 -12.841 9.892 22.974 1.00 1.00 ATOM 123 CA ASN 122 -10.736 6.820 22.092 1.00 1.00 ATOM 124 CA HIS 123 -11.940 4.916 25.162 1.00 1.00 ATOM 125 CA LEU 125 -15.531 5.999 24.265 1.00 1.00 ATOM 126 CA ARG 126 -15.043 4.766 20.715 1.00 1.00 ATOM 127 CA ARG 127 -13.917 1.398 22.104 1.00 1.00 ATOM 128 CA TYR 128 -17.375 1.174 23.768 1.00 1.00 ATOM 129 CA LYS 129 -19.336 2.053 20.583 1.00 1.00 ATOM 130 CA MET 130 -21.233 -1.264 20.394 1.00 1.00 ATOM 131 CA THR 131 -22.077 -1.162 24.109 1.00 1.00 ATOM 132 CA LEU 132 -23.511 2.357 23.769 1.00 1.00 ATOM 133 CA SER 133 -25.291 1.516 20.488 1.00 1.00 ATOM 134 CA LYS 134 -26.950 -1.555 22.053 1.00 1.00 ATOM 135 CA VAL 135 -28.080 0.262 25.214 1.00 1.00 ATOM 136 CA ASP 136 -31.543 1.731 25.691 1.00 1.00 ATOM 137 CA CYS 137 -30.158 4.754 27.550 1.00 1.00 ATOM 138 CA VAL 138 -26.853 6.515 28.273 1.00 1.00 ATOM 139 CA VAL 139 -26.575 8.645 31.431 1.00 1.00 ATOM 140 CA ILE 140 -23.720 11.174 31.787 1.00 1.00 ATOM 141 CA SER 141 -22.567 14.100 33.927 1.00 1.00 ATOM 142 CA PRO 146 -19.878 16.827 33.525 1.00 1.00 ATOM 143 CA GLY 147 -17.087 15.354 35.653 1.00 1.00 ATOM 144 CA VAL 148 -15.702 13.616 32.523 1.00 1.00 ATOM 145 CA ASN 149 -13.943 15.407 29.621 1.00 1.00 ATOM 146 CA GLU 150 -16.403 17.378 27.457 1.00 1.00 ATOM 147 CA GLY 151 -14.992 15.726 24.351 1.00 1.00 ATOM 148 CA ILE 152 -15.798 12.253 25.661 1.00 1.00 ATOM 149 CA CYS 153 -19.325 13.281 26.694 1.00 1.00 ATOM 150 CA ASN 154 -19.750 14.602 23.143 1.00 1.00 ATOM 151 CA GLU 155 -18.286 11.470 21.547 1.00 1.00 ATOM 152 CA LEU 156 -20.669 9.265 23.538 1.00 1.00 ATOM 153 CA VAL 157 -23.747 11.443 22.954 1.00 1.00 ATOM 154 CA ARG 158 -23.045 11.191 19.210 1.00 1.00 ATOM 155 CA LEU 159 -22.841 7.370 19.214 1.00 1.00 ATOM 156 CA ALA 160 -26.015 7.167 21.287 1.00 1.00 ATOM 157 CA ARG 161 -27.807 9.658 19.029 1.00 1.00 ATOM 158 CA GLU 162 -26.936 7.643 15.920 1.00 1.00 ATOM 159 CA ARG 163 -28.257 4.384 17.431 1.00 1.00 ATOM 160 CA GLY 164 -31.461 5.683 19.047 1.00 1.00 ATOM 161 CA VAL 165 -29.996 5.282 22.542 1.00 1.00 ATOM 162 CA PHE 166 -31.630 7.812 24.873 1.00 1.00 ATOM 163 CA VAL 167 -29.148 10.460 25.988 1.00 1.00 ATOM 164 CA PHE 168 -29.698 11.607 29.549 1.00 1.00 ATOM 165 CA VAL 169 -27.362 14.375 30.714 1.00 1.00 ATOM 166 CA GLU 170 -27.153 15.669 34.290 1.00 1.00 ATOM 167 CA GLN 171 -25.249 18.915 33.485 1.00 1.00 ATOM 168 CA THR 172 -23.319 19.052 36.735 1.00 1.00 ATOM 169 CA PRO 173 -21.186 20.645 37.787 1.00 1.00 ATOM 170 CA ARG 174 -22.411 23.763 36.025 1.00 1.00 ATOM 171 CA LEU 175 -20.776 25.047 32.833 1.00 1.00 ATOM 172 CA LEU 176 -21.954 26.352 29.456 1.00 1.00 ATOM 173 CA GLU 177 -22.155 23.652 26.774 1.00 1.00 ATOM 174 CA ILE 179 -21.842 23.877 23.001 1.00 1.00 ATOM 175 CA TYR 180 -25.070 23.735 20.979 1.00 1.00 ATOM 176 CA GLU 181 -23.583 20.727 19.200 1.00 1.00 ATOM 177 CA GLY 182 -23.765 18.741 22.454 1.00 1.00 ATOM 178 CA PRO 183 -27.163 20.086 23.618 1.00 1.00 ATOM 179 CA GLU 184 -28.738 19.021 20.289 1.00 1.00 ATOM 180 CA PHE 185 -27.835 15.397 21.042 1.00 1.00 ATOM 181 CA PRO 186 -29.435 15.298 24.531 1.00 1.00 ATOM 182 CA ASN 187 -32.893 13.729 25.005 1.00 1.00 ATOM 183 CA VAL 188 -33.335 14.230 28.744 1.00 1.00 ATOM 184 CA VAL 189 -31.525 17.027 30.624 1.00 1.00 ATOM 185 CA LYS 190 -31.622 17.419 34.429 1.00 1.00 ATOM 186 CA PRO 191 -30.188 20.719 35.624 1.00 1.00 ATOM 187 CA ASP 192 -30.572 22.126 39.090 1.00 1.00 ATOM 188 CA ARG 194 -31.429 25.866 39.261 1.00 1.00 ATOM 189 CA GLY 195 -27.795 27.033 39.064 1.00 1.00 ATOM 190 CA ASN 196 -27.096 24.826 36.032 1.00 1.00 ATOM 191 CA HIS 197 -30.278 25.922 34.245 1.00 1.00 ATOM 192 CA ALA 198 -29.118 29.517 34.602 1.00 1.00 ATOM 193 CA SER 199 -25.617 28.714 33.428 1.00 1.00 ATOM 194 CA PHE 200 -27.028 26.941 30.362 1.00 1.00 ATOM 195 CA LEU 201 -29.685 29.465 29.349 1.00 1.00 ATOM 196 CA GLY 202 -28.920 32.716 31.174 1.00 1.00 ATOM 197 CA VAL 203 -32.269 32.672 32.994 1.00 1.00 ATOM 198 CA ASP 204 -32.166 32.688 36.795 1.00 1.00 ATOM 199 CA LEU 205 -34.687 30.148 38.130 1.00 1.00 ATOM 200 CA LYS 206 -36.378 31.112 41.391 1.00 1.00 ATOM 201 CA THR 207 -39.954 30.063 40.600 1.00 1.00 ATOM 202 CA PHE 208 -42.100 27.925 38.297 1.00 1.00 ATOM 203 CA ASP 209 -42.437 30.826 35.848 1.00 1.00 ATOM 204 CA ASP 210 -38.659 31.169 35.526 1.00 1.00 ATOM 205 CA TYR 211 -38.373 27.366 35.288 1.00 1.00 ATOM 206 CA VAL 212 -40.702 27.336 32.277 1.00 1.00 ATOM 207 CA LYS 213 -38.655 30.153 30.670 1.00 1.00 ATOM 208 CA LEU 214 -35.355 28.275 31.108 1.00 1.00 ATOM 209 CA ALA 215 -36.953 25.006 30.000 1.00 1.00 ATOM 210 CA GLU 216 -38.067 26.654 26.764 1.00 1.00 ATOM 211 CA LYS 217 -34.523 27.750 25.854 1.00 1.00 ATOM 212 CA LEU 218 -33.382 24.165 26.372 1.00 1.00 ATOM 213 CA ALA 219 -36.274 22.830 24.270 1.00 1.00 ATOM 214 CA GLU 220 -35.145 25.373 21.642 1.00 1.00 ATOM 215 CA LYS 221 -31.704 23.688 21.715 1.00 1.00 ATOM 216 CA SER 222 -33.217 20.354 20.616 1.00 1.00 ATOM 218 CA GLN 223 -37.362 17.270 24.347 1.00 1.00 ATOM 219 CA VAL 224 -37.468 16.426 28.055 1.00 1.00 ATOM 220 CA SER 225 -36.288 19.100 30.475 1.00 1.00 ATOM 221 CA VAL 226 -36.318 18.400 34.199 1.00 1.00 ATOM 222 CA VAL 227 -35.195 21.390 36.300 1.00 1.00 ATOM 223 CA SER 228 -34.702 20.266 39.904 1.00 1.00 ATOM 224 CA TYR 229 -35.841 22.763 42.551 1.00 1.00 ATOM 225 CA GLU 230 -34.324 21.425 45.803 1.00 1.00 ATOM 226 CA VAL 231 -37.047 20.789 48.410 1.00 1.00 ATOM 227 CA LYS 232 -39.635 22.133 45.946 1.00 1.00 ATOM 228 CA ASN 233 -39.328 19.067 43.680 1.00 1.00 ATOM 229 CA ASP 234 -38.887 19.396 39.917 1.00 1.00 ATOM 230 CA ILE 235 -40.239 21.387 36.993 1.00 1.00 ATOM 231 CA VAL 236 -40.969 18.688 34.415 1.00 1.00 ATOM 232 CA ALA 237 -41.290 19.849 30.795 1.00 1.00 ATOM 233 CA THR 238 -41.807 17.749 27.678 1.00 1.00 ATOM 234 CA ARG 239 -41.527 19.657 24.395 1.00 1.00 ATOM 235 CA GLU 240 -43.065 22.789 25.923 1.00 1.00 ATOM 236 CA GLY 241 -45.777 21.480 28.301 1.00 1.00 ATOM 237 CA VAL 242 -44.636 21.686 31.916 1.00 1.00 ATOM 238 CA TRP 243 -45.678 20.952 35.478 1.00 1.00 ATOM 239 CA LEU 244 -44.169 20.908 38.964 1.00 1.00 ATOM 240 CA ILE 245 -43.870 17.492 40.639 1.00 1.00 ATOM 241 CA ARG 246 -43.275 18.059 44.356 1.00 1.00 ATOM 242 CA SER 247 -40.717 15.927 46.181 1.00 1.00 ATOM 243 CA GLU 249 -41.318 14.247 49.559 1.00 1.00 ATOM 244 CA GLU 250 -41.257 16.208 52.844 1.00 1.00 ATOM 245 CA ILE 251 -38.452 14.708 54.946 1.00 1.00 ATOM 246 CA ASP 252 -35.986 15.802 57.638 1.00 1.00 ATOM 247 CA THR 253 -32.796 16.469 55.694 1.00 1.00 ATOM 248 CA SER 254 -29.592 15.704 57.587 1.00 1.00 ATOM 249 CA HIS 255 -27.187 15.561 54.617 1.00 1.00 ATOM 250 CA LEU 256 -28.222 16.665 51.113 1.00 1.00 ATOM 251 CA LEU 257 -25.121 15.328 49.324 1.00 1.00 ATOM 252 CA GLY 258 -25.743 12.951 46.428 1.00 1.00 ATOM 253 CA ALA 259 -29.424 13.944 46.294 1.00 1.00 ATOM 254 CA GLY 260 -29.141 14.861 42.655 1.00 1.00 ATOM 255 CA ASP 261 -27.096 11.778 41.814 1.00 1.00 ATOM 256 CA ALA 262 -29.673 9.487 43.430 1.00 1.00 ATOM 257 CA TYR 263 -32.521 11.271 41.629 1.00 1.00 ATOM 258 CA VAL 264 -30.811 10.736 38.259 1.00 1.00 ATOM 259 CA ALA 265 -29.853 7.060 38.562 1.00 1.00 ATOM 260 CA GLY 266 -33.276 6.071 39.996 1.00 1.00 ATOM 261 CA MET 267 -35.105 8.260 37.453 1.00 1.00 ATOM 262 CA VAL 268 -33.523 6.336 34.562 1.00 1.00 ATOM 263 CA TYR 269 -34.170 2.964 36.205 1.00 1.00 ATOM 264 CA TYR 270 -37.912 3.764 36.373 1.00 1.00 ATOM 265 CA PHE 271 -37.973 5.084 32.768 1.00 1.00 ATOM 266 CA LYS 273 -36.296 1.880 31.496 1.00 1.00 ATOM 267 CA HIS 274 -38.958 -0.154 33.321 1.00 1.00 ATOM 268 CA GLY 275 -41.446 1.779 31.118 1.00 1.00 ATOM 269 CA ALA 276 -42.928 3.853 33.965 1.00 1.00 ATOM 270 CA ASN 277 -44.313 7.058 32.463 1.00 1.00 ATOM 271 CA PHE 278 -42.396 10.222 33.310 1.00 1.00 ATOM 272 CA LEU 279 -44.441 11.505 36.276 1.00 1.00 ATOM 273 CA GLU 280 -44.290 8.100 37.972 1.00 1.00 ATOM 274 CA MET 281 -40.544 7.762 37.231 1.00 1.00 ATOM 275 CA ALA 282 -39.968 11.224 38.818 1.00 1.00 ATOM 276 CA LYS 283 -41.950 10.173 41.916 1.00 1.00 ATOM 277 CA PHE 284 -39.848 6.979 42.189 1.00 1.00 ATOM 278 CA GLY 285 -36.676 9.112 41.871 1.00 1.00 ATOM 279 CA PHE 286 -38.010 11.679 44.367 1.00 1.00 ATOM 280 CA ALA 287 -38.529 8.770 46.835 1.00 1.00 ATOM 281 CA SER 288 -34.963 7.468 46.340 1.00 1.00 ATOM 282 CA ALA 289 -33.500 10.977 46.747 1.00 1.00 ATOM 283 CA LEU 290 -35.693 11.695 49.774 1.00 1.00 ATOM 284 CA ALA 291 -34.232 8.629 51.517 1.00 1.00 ATOM 285 CA ALA 292 -30.707 9.673 50.493 1.00 1.00 ATOM 286 CA THR 293 -31.031 13.158 52.051 1.00 1.00 ATOM 287 CA ARG 294 -32.041 11.590 55.380 1.00 1.00 ATOM 288 CA ARG 295 -28.724 9.694 55.442 1.00 1.00 ATOM 289 CA LYS 296 -25.115 10.696 56.045 1.00 1.00 ATOM 290 CA GLU 297 -22.489 10.523 53.312 1.00 1.00 ATOM 291 CA LYS 298 -22.856 10.563 49.540 1.00 1.00 ATOM 292 CA TYR 299 -22.524 7.147 47.919 1.00 1.00 ATOM 295 CA MET 300 -28.035 5.764 48.112 1.00 1.00 ATOM 296 CA PRO 301 -31.015 3.484 48.758 1.00 1.00 ATOM 297 CA ASP 302 -31.772 -0.040 47.541 1.00 1.00 ATOM 298 CA LEU 303 -34.896 -1.018 45.525 1.00 1.00 ATOM 299 CA GLU 304 -36.669 -2.671 48.474 1.00 1.00 ATOM 300 CA ALA 305 -36.227 0.507 50.588 1.00 1.00 ATOM 301 CA ILE 306 -37.525 2.804 47.851 1.00 1.00 ATOM 302 CA LYS 307 -40.651 0.666 47.380 1.00 1.00 ATOM 303 CA LYS 308 -41.232 0.480 51.150 1.00 1.00 ATOM 304 CA GLU 309 -41.056 4.284 51.273 1.00 1.00 ATOM 305 CA TYR 310 -43.504 4.637 48.393 1.00 1.00 ATOM 306 CA ASP 311 -45.843 2.011 49.911 1.00 1.00 ATOM 307 CA HIS 312 -46.045 4.075 53.146 1.00 1.00 TER END ################################ # # # END # # # ################################ From mailer@bialko.llnl.gov Thu Aug 22 13:39:08 2002 Date: Thu, 22 Aug 2002 13:39:02 -0700 (PDT) From: Automatic Reply To: karplus@soe.ucsc.edu Subject: T0189 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 22 13:10:51 PDT 2002 by Adam Zemla # # The PIN number of your submission is: PIN_256335_31432 # (PIN number is not an ACCESSION CODE) # Thank you for your submission. Your prediction has been accepted with an ACCESSION CODE: T0189TS189_2 Current information on models submitted in prediction T0189TS189 MODEL_INDEX PIN CODE DATE E-mail T0189TS189_2 PIN_256335_31432 5035-2079-5263 08/22/02 13:10:51 casp5@bialko.llnl.gov T0189TS189_1 PIN_246301_31430 5035-2079-5263 08/22/02 13:09:44 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 T0189 MODEL_INDEX PIN CODE DATE E-mail T0189TS189_1 PIN_246301_31430 5035-2079-5263 08/22/02 13:09:44 casp5@bialko.llnl.gov T0189TS189_2 PIN_256335_31432 5035-2079-5263 08/22/02 13:10:51 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 T0189 AUTHOR 5035-2079-5263 # Reading MODEL 2 PARENT 1BX4_A # Loading PARENT structure: 1bx4 (chain: A) # Number of residues in PARENT structure: 342 # Reading prediction format TS (DONE) # Checking the TS prediction MODEL 2 # IMPORTANT NOTE! Not complete main chain atoms for residue V 2 # !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! # # It is requested that coordinate data be supplied for at least # # all non-hydrogen main chain atoms, i.e. the N, CA, C and O # # atoms of every residue. Specifically, if only CA atoms are # # predicted by the method, predictors are encouraged to build # # the main chain atoms for every residue before submission to # # CASP. If only CA atoms were submitted it would not be possible # # to run most of the analysis software, which would severely # # limit the evaluation of that prediction. # # !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! # # IMPORTANT NOTE! Not complete main chain atoms for residue L 3 # IMPORTANT NOTE! Not complete main chain atoms for residue T 4 # IMPORTANT NOTE! Not complete main chain atoms for residue V 5 # IMPORTANT NOTE! Not complete main chain atoms for residue T 6 # IMPORTANT NOTE! Not complete main chain atoms for residue L 7 # IMPORTANT NOTE! Not complete main chain atoms for residue N 8 # IMPORTANT NOTE! Not complete main chain atoms for residue P 9 # IMPORTANT NOTE! Not complete main chain atoms for residue A 10 # IMPORTANT NOTE! Not complete main chain atoms for residue L 11 # IMPORTANT NOTE! Not complete main chain atoms for residue D 12 # IMPORTANT NOTE! Not complete main chain atoms for residue R 13 # IMPORTANT NOTE! Not complete main chain atoms for residue E 14 # IMPORTANT NOTE! Not complete main chain atoms for residue I 15 # IMPORTANT NOTE! Not complete main chain atoms for residue F 16 # IMPORTANT NOTE! Not complete main chain atoms for residue I 17 # IMPORTANT NOTE! Not complete main chain atoms for residue E 18 # IMPORTANT NOTE! Not complete main chain atoms for residue D 19 # IMPORTANT NOTE! Not complete main chain atoms for residue F 20 # IMPORTANT NOTE! Not complete main chain atoms for residue Q 21 # IMPORTANT NOTE! Not complete main chain atoms for residue V 22 # IMPORTANT NOTE! Not complete main chain atoms for residue N 23 # IMPORTANT NOTE! Not complete main chain atoms for residue R 24 # IMPORTANT NOTE! Not complete main chain atoms for residue S 32 # IMPORTANT NOTE! Not complete main chain atoms for residue K 33 # IMPORTANT NOTE! Not complete main chain atoms for residue T 34 # IMPORTANT NOTE! Not complete main chain atoms for residue Q 35 # IMPORTANT NOTE! Not complete main chain atoms for residue M 36 # IMPORTANT NOTE! Not complete main chain atoms for residue S 37 # IMPORTANT NOTE! Not complete main chain atoms for residue P 38 # IMPORTANT NOTE! Not complete main chain atoms for residue G 39 # IMPORTANT NOTE! Not complete main chain atoms for residue G 40 # IMPORTANT NOTE! Not complete main chain atoms for residue K 41 # IMPORTANT NOTE! Not complete main chain atoms for residue G 42 # IMPORTANT NOTE! Not complete main chain atoms for residue I 43 # IMPORTANT NOTE! Not complete main chain atoms for residue N 44 # IMPORTANT NOTE! Not complete main chain atoms for residue V 45 # IMPORTANT NOTE! Not complete main chain atoms for residue S 46 # IMPORTANT NOTE! Not complete main chain atoms for residue I 47 # IMPORTANT NOTE! Not complete main chain atoms for residue A 48 # IMPORTANT NOTE! Not complete main chain atoms for residue L 49 # IMPORTANT NOTE! Not complete main chain atoms for residue S 50 # IMPORTANT NOTE! Not complete main chain atoms for residue K 51 # IMPORTANT NOTE! Not complete main chain atoms for residue L 52 # IMPORTANT NOTE! Not complete main chain atoms for residue G 53 # IMPORTANT NOTE! Not complete main chain atoms for residue V 54 # IMPORTANT NOTE! Not complete main chain atoms for residue P 55 # IMPORTANT NOTE! Not complete main chain atoms for residue S 56 # IMPORTANT NOTE! Not complete main chain atoms for residue V 57 # IMPORTANT NOTE! Not complete main chain atoms for residue A 58 # IMPORTANT NOTE! Not complete main chain atoms for residue T 59 # IMPORTANT NOTE! Not complete main chain atoms for residue G 60 # IMPORTANT NOTE! Not complete main chain atoms for residue F 61 # IMPORTANT NOTE! Not complete main chain atoms for residue V 62 # IMPORTANT NOTE! Not complete main chain atoms for residue G 63 # IMPORTANT NOTE! Not complete main chain atoms for residue G 64 # IMPORTANT NOTE! Not complete main chain atoms for residue Y 65 # IMPORTANT NOTE! Not complete main chain atoms for residue M 66 # IMPORTANT NOTE! Not complete main chain atoms for residue G 67 # IMPORTANT NOTE! Not complete main chain atoms for residue K 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 V 71 # IMPORTANT NOTE! Not complete main chain atoms for residue E 72 # IMPORTANT NOTE! Not complete main chain atoms for residue E 73 # IMPORTANT NOTE! Not complete main chain atoms for residue L 74 # IMPORTANT NOTE! Not complete main chain atoms for residue R 75 # IMPORTANT NOTE! Not complete main chain atoms for residue K 76 # IMPORTANT NOTE! Not complete main chain atoms for residue K 79 # IMPORTANT NOTE! Not complete main chain atoms for residue L 80 # IMPORTANT NOTE! Not complete main chain atoms for residue I 81 # IMPORTANT NOTE! Not complete main chain atoms for residue T 82 # IMPORTANT NOTE! Not complete main chain atoms for residue T 83 # IMPORTANT NOTE! Not complete main chain atoms for residue N 84 # IMPORTANT NOTE! Not complete main chain atoms for residue F 85 # IMPORTANT NOTE! Not complete main chain atoms for residue V 86 # IMPORTANT NOTE! Not complete main chain atoms for residue Y 87 # IMPORTANT NOTE! Not complete main chain atoms for residue V 88 # IMPORTANT NOTE! Not complete main chain atoms for residue G 90 # IMPORTANT NOTE! Not complete main chain atoms for residue E 91 # IMPORTANT NOTE! Not complete main chain atoms for residue T 92 # IMPORTANT NOTE! Not complete main chain atoms for residue R 93 # IMPORTANT NOTE! Not complete main chain atoms for residue E 94 # IMPORTANT NOTE! Not complete main chain atoms for residue N 95 # IMPORTANT NOTE! Not complete main chain atoms for residue I 96 # IMPORTANT NOTE! Not complete main chain atoms for residue E 97 # IMPORTANT NOTE! Not complete main chain atoms for residue I 98 # IMPORTANT NOTE! Not complete main chain atoms for residue I 99 # IMPORTANT NOTE! Not complete main chain atoms for residue D 100 # IMPORTANT NOTE! Not complete main chain atoms for residue E 101 # IMPORTANT NOTE! Not complete main chain atoms for residue K 102 # IMPORTANT NOTE! Not complete main chain atoms for residue N 103 # IMPORTANT NOTE! Not complete main chain atoms for residue K 104 # IMPORTANT NOTE! Not complete main chain atoms for residue T 105 # IMPORTANT NOTE! Not complete main chain atoms for residue I 106 # IMPORTANT NOTE! Not complete main chain atoms for residue T 107 # IMPORTANT NOTE! Not complete main chain atoms for residue A 108 # IMPORTANT NOTE! Not complete main chain atoms for residue I 109 # IMPORTANT NOTE! Not complete main chain atoms for residue N 110 # IMPORTANT NOTE! Not complete main chain atoms for residue F 111 # IMPORTANT NOTE! Not complete main chain atoms for residue P 112 # IMPORTANT NOTE! Not complete main chain atoms for residue G 113 # IMPORTANT NOTE! Not complete main chain atoms for residue P 114 # IMPORTANT NOTE! Not complete main chain atoms for residue D 115 # IMPORTANT NOTE! Not complete main chain atoms for residue V 116 # IMPORTANT NOTE! Not complete main chain atoms for residue T 117 # IMPORTANT NOTE! Not complete main chain atoms for residue D 118 # IMPORTANT NOTE! Not complete main chain atoms for residue M 119 # IMPORTANT NOTE! Not complete main chain atoms for residue D 120 # IMPORTANT NOTE! Not complete main chain atoms for residue V 121 # IMPORTANT NOTE! Not complete main chain atoms for residue N 122 # IMPORTANT NOTE! Not complete main chain atoms for residue H 123 # IMPORTANT NOTE! Not complete main chain atoms for residue F 124 # IMPORTANT NOTE! Not complete main chain atoms for residue L 125 # IMPORTANT NOTE! Not complete main chain atoms for residue R 126 # IMPORTANT NOTE! Not complete main chain atoms for residue R 127 # IMPORTANT NOTE! Not complete main chain atoms for residue Y 128 # IMPORTANT NOTE! Not complete main chain atoms for residue K 129 # IMPORTANT NOTE! Not complete main chain atoms for residue M 130 # IMPORTANT NOTE! Not complete main chain atoms for residue T 131 # IMPORTANT NOTE! Not complete main chain atoms for residue L 132 # IMPORTANT NOTE! Not complete main chain atoms for residue S 133 # IMPORTANT NOTE! Not complete main chain atoms for residue K 134 # IMPORTANT NOTE! Not complete main chain atoms for residue V 135 # IMPORTANT NOTE! Not complete main chain atoms for residue D 136 # IMPORTANT NOTE! Not complete main chain atoms for residue C 137 # IMPORTANT NOTE! Not complete main chain atoms for residue V 138 # IMPORTANT NOTE! Not complete main chain atoms for residue V 139 # IMPORTANT NOTE! Not complete main chain atoms for residue I 140 # IMPORTANT NOTE! Not complete main chain atoms for residue S 141 # IMPORTANT NOTE! Not complete main chain atoms for residue G 142 # IMPORTANT NOTE! Not complete main chain atoms for residue S 143 # IMPORTANT NOTE! Not complete main chain atoms for residue P 146 # IMPORTANT NOTE! Not complete main chain atoms for residue G 147 # IMPORTANT NOTE! Not complete main chain atoms for residue V 148 # IMPORTANT NOTE! Not complete main chain atoms for residue N 149 # IMPORTANT NOTE! Not complete main chain atoms for residue E 150 # IMPORTANT NOTE! Not complete main chain atoms for residue G 151 # IMPORTANT NOTE! Not complete main chain atoms for residue I 152 # IMPORTANT NOTE! Not complete main chain atoms for residue C 153 # IMPORTANT NOTE! Not complete main chain atoms for residue N 154 # IMPORTANT NOTE! Not complete main chain atoms for residue E 155 # IMPORTANT NOTE! Not complete main chain atoms for residue L 156 # IMPORTANT NOTE! Not complete main chain atoms for residue V 157 # IMPORTANT NOTE! Not complete main chain atoms for residue R 158 # IMPORTANT NOTE! Not complete main chain atoms for residue L 159 # IMPORTANT NOTE! Not complete main chain atoms for residue A 160 # IMPORTANT NOTE! Not complete main chain atoms for residue R 161 # IMPORTANT NOTE! Not complete main chain atoms for residue E 162 # IMPORTANT NOTE! Not complete main chain atoms for residue R 163 # IMPORTANT NOTE! Not complete main chain atoms for residue G 164 # IMPORTANT NOTE! Not complete main chain atoms for residue V 165 # IMPORTANT NOTE! Not complete main chain atoms for residue F 166 # IMPORTANT NOTE! Not complete main chain atoms for residue V 167 # IMPORTANT NOTE! Not complete main chain atoms for residue F 168 # IMPORTANT NOTE! Not complete main chain atoms for residue V 169 # IMPORTANT NOTE! Not complete main chain atoms for residue E 170 # IMPORTANT NOTE! Not complete main chain atoms for residue Q 171 # IMPORTANT NOTE! Not complete main chain atoms for residue T 172 # IMPORTANT NOTE! Not complete main chain atoms for residue P 173 # IMPORTANT NOTE! Not complete main chain atoms for residue R 174 # IMPORTANT NOTE! Not complete main chain atoms for residue L 175 # IMPORTANT NOTE! Not complete main chain atoms for residue L 176 # IMPORTANT NOTE! Not complete main chain atoms for residue E 177 # IMPORTANT NOTE! Not complete main chain atoms for residue R 178 # IMPORTANT NOTE! Not complete main chain atoms for residue I 179 # IMPORTANT NOTE! Not complete main chain atoms for residue Y 180 # IMPORTANT NOTE! Not complete main chain atoms for residue E 181 # IMPORTANT NOTE! Not complete main chain atoms for residue G 182 # IMPORTANT NOTE! Not complete main chain atoms for residue P 183 # IMPORTANT NOTE! Not complete main chain atoms for residue E 184 # IMPORTANT NOTE! Not complete main chain atoms for residue F 185 # IMPORTANT NOTE! Not complete main chain atoms for residue P 186 # IMPORTANT NOTE! Not complete main chain atoms for residue N 187 # IMPORTANT NOTE! Not complete main chain atoms for residue V 188 # IMPORTANT NOTE! Not complete main chain atoms for residue V 189 # IMPORTANT NOTE! Not complete main chain atoms for residue K 190 # IMPORTANT NOTE! Not complete main chain atoms for residue P 191 # IMPORTANT NOTE! Not complete main chain atoms for residue D 192 # IMPORTANT NOTE! Not complete main chain atoms for residue R 194 # IMPORTANT NOTE! Not complete main chain atoms for residue G 195 # IMPORTANT NOTE! Not complete main chain atoms for residue N 196 # IMPORTANT NOTE! Not complete main chain atoms for residue H 197 # IMPORTANT NOTE! Not complete main chain atoms for residue A 198 # IMPORTANT NOTE! Not complete main chain atoms for residue S 199 # IMPORTANT NOTE! Not complete main chain atoms for residue F 200 # IMPORTANT NOTE! Not complete main chain atoms for residue L 201 # IMPORTANT NOTE! Not complete main chain atoms for residue G 202 # IMPORTANT NOTE! Not complete main chain atoms for residue V 203 # IMPORTANT NOTE! Not complete main chain atoms for residue D 204 # IMPORTANT NOTE! Not complete main chain atoms for residue L 205 # IMPORTANT NOTE! Not complete main chain atoms for residue K 206 # IMPORTANT NOTE! Not complete main chain atoms for residue T 207 # IMPORTANT NOTE! Not complete main chain atoms for residue F 208 # IMPORTANT NOTE! Not complete main chain atoms for residue D 209 # IMPORTANT NOTE! Not complete main chain atoms for residue D 210 # IMPORTANT NOTE! Not complete main chain atoms for residue Y 211 # IMPORTANT NOTE! Not complete main chain atoms for residue V 212 # IMPORTANT NOTE! Not complete main chain atoms for residue K 213 # IMPORTANT NOTE! Not complete main chain atoms for residue L 214 # IMPORTANT NOTE! Not complete main chain atoms for residue A 215 # IMPORTANT NOTE! Not complete main chain atoms for residue E 216 # IMPORTANT NOTE! Not complete main chain atoms for residue K 217 # IMPORTANT NOTE! Not complete main chain atoms for residue L 218 # IMPORTANT NOTE! Not complete main chain atoms for residue A 219 # IMPORTANT NOTE! Not complete main chain atoms for residue E 220 # IMPORTANT NOTE! Not complete main chain atoms for residue K 221 # IMPORTANT NOTE! Not complete main chain atoms for residue S 222 # IMPORTANT NOTE! Not complete main chain atoms for residue Q 223 # IMPORTANT NOTE! Not complete main chain atoms for residue V 224 # IMPORTANT NOTE! Not complete main chain atoms for residue S 225 # IMPORTANT NOTE! Not complete main chain atoms for residue V 226 # IMPORTANT NOTE! Not complete main chain atoms for residue V 227 # IMPORTANT NOTE! Not complete main chain atoms for residue S 228 # IMPORTANT NOTE! Not complete main chain atoms for residue Y 229 # IMPORTANT NOTE! Not complete main chain atoms for residue E 230 # IMPORTANT NOTE! Not complete main chain atoms for residue V 231 # IMPORTANT NOTE! Not complete main chain atoms for residue K 232 # IMPORTANT NOTE! Not complete main chain atoms for residue N 233 # IMPORTANT NOTE! Not complete main chain atoms for residue D 234 # IMPORTANT NOTE! Not complete main chain atoms for residue I 235 # IMPORTANT NOTE! Not complete main chain atoms for residue V 236 # IMPORTANT NOTE! Not complete main chain atoms for residue A 237 # IMPORTANT NOTE! Not complete main chain atoms for residue T 238 # IMPORTANT NOTE! Not complete main chain atoms for residue R 239 # IMPORTANT NOTE! Not complete main chain atoms for residue E 240 # IMPORTANT NOTE! Not complete main chain atoms for residue G 241 # IMPORTANT NOTE! Not complete main chain atoms for residue V 242 # IMPORTANT NOTE! Not complete main chain atoms for residue W 243 # IMPORTANT NOTE! Not complete main chain atoms for residue L 244 # IMPORTANT NOTE! Not complete main chain atoms for residue I 245 # IMPORTANT NOTE! Not complete main chain atoms for residue R 246 # IMPORTANT NOTE! Not complete main chain atoms for residue S 247 # IMPORTANT NOTE! Not complete main chain atoms for residue K 248 # IMPORTANT NOTE! Not complete main chain atoms for residue E 249 # IMPORTANT NOTE! Not complete main chain atoms for residue E 250 # IMPORTANT NOTE! Not complete main chain atoms for residue I 251 # IMPORTANT NOTE! Not complete main chain atoms for residue D 252 # IMPORTANT NOTE! Not complete main chain atoms for residue T 253 # IMPORTANT NOTE! Not complete main chain atoms for residue S 254 # IMPORTANT NOTE! Not complete main chain atoms for residue H 255 # IMPORTANT NOTE! Not complete main chain atoms for residue L 256 # IMPORTANT NOTE! Not complete main chain atoms for residue L 257 # IMPORTANT NOTE! Not complete main chain atoms for residue G 258 # IMPORTANT NOTE! Not complete main chain atoms for residue A 259 # IMPORTANT NOTE! Not complete main chain atoms for residue G 260 # IMPORTANT NOTE! Not complete main chain atoms for residue D 261 # IMPORTANT NOTE! Not complete main chain atoms for residue A 262 # IMPORTANT NOTE! Not complete main chain atoms for residue Y 263 # IMPORTANT NOTE! Not complete main chain atoms for residue V 264 # IMPORTANT NOTE! Not complete main chain atoms for residue A 265 # IMPORTANT NOTE! Not complete main chain atoms for residue G 266 # IMPORTANT NOTE! Not complete main chain atoms for residue M 267 # IMPORTANT NOTE! Not complete main chain atoms for residue V 268 # IMPORTANT NOTE! Not complete main chain atoms for residue Y 269 # IMPORTANT NOTE! Not complete main chain atoms for residue Y 270 # IMPORTANT NOTE! Not complete main chain atoms for residue F 271 # IMPORTANT NOTE! Not complete main chain atoms for residue K 273 # IMPORTANT NOTE! Not complete main chain atoms for residue H 274 # IMPORTANT NOTE! Not complete main chain atoms for residue G 275 # IMPORTANT NOTE! Not complete main chain atoms for residue A 276 # IMPORTANT NOTE! Not complete main chain atoms for residue N 277 # IMPORTANT NOTE! Not complete main chain atoms for residue F 278 # IMPORTANT NOTE! Not complete main chain atoms for residue L 279 # IMPORTANT NOTE! Not complete main chain atoms for residue E 280 # IMPORTANT NOTE! Not complete main chain atoms for residue M 281 # IMPORTANT NOTE! Not complete main chain atoms for residue A 282 # IMPORTANT NOTE! Not complete main chain atoms for residue K 283 # IMPORTANT NOTE! Not complete main chain atoms for residue F 284 # IMPORTANT NOTE! Not complete main chain atoms for residue G 285 # IMPORTANT NOTE! Not complete main chain atoms for residue F 286 # IMPORTANT NOTE! Not complete main chain atoms for residue A 287 # IMPORTANT NOTE! Not complete main chain atoms for residue S 288 # IMPORTANT NOTE! Not complete main chain atoms for residue A 289 # IMPORTANT NOTE! Not complete main chain atoms for residue L 290 # IMPORTANT NOTE! Not complete main chain atoms for residue A 291 # IMPORTANT NOTE! Not complete main chain atoms for residue A 292 # IMPORTANT NOTE! Not complete main chain atoms for residue T 293 # IMPORTANT NOTE! Not complete main chain atoms for residue R 294 # IMPORTANT NOTE! Not complete main chain atoms for residue R 295 # IMPORTANT NOTE! Not complete main chain atoms for residue K 296 # IMPORTANT NOTE! Not complete main chain atoms for residue E 297 # IMPORTANT NOTE! Not complete main chain atoms for residue K 298 # IMPORTANT NOTE! Not complete main chain atoms for residue Y 299 # IMPORTANT NOTE! Not complete main chain atoms for residue M 300 # IMPORTANT NOTE! Not complete main chain atoms for residue P 301 # IMPORTANT NOTE! Not complete main chain atoms for residue D 302 # Checking the TS prediction MODEL 2 (DONE) # MODEL index: 2 # Target name: T0189 # Total number of residues in target: 319 # Total number of residues in model: 287 # Total number of atoms in model: 287 # Number of atoms with 1.0 occupancy: 287 # Number of fragments in model: 1 # Number of METHOD records: 1 # No errors. # Number of Warnings: 287 ################################ # # # SUBMISSION # # # ################################ # # # BEGIN # # # ################################ PFRMAT TS TARGET T0189 AUTHOR 5035-2079-5263 METHOD CAFASP MODEL 2 PARENT 1BX4_A ATOM 8 CA VAL 2 62.023 21.876 29.937 1.00 1.00 ATOM 9 CA LEU 3 58.936 20.466 31.767 1.00 1.00 ATOM 10 CA THR 4 57.025 17.386 30.520 1.00 1.00 ATOM 11 CA VAL 5 53.600 16.099 31.571 1.00 1.00 ATOM 12 CA THR 6 51.122 13.475 30.267 1.00 1.00 ATOM 13 CA LEU 7 47.663 12.317 31.387 1.00 1.00 ATOM 14 CA ASN 8 43.904 12.344 30.790 1.00 1.00 ATOM 15 CA PRO 9 42.566 15.419 28.839 1.00 1.00 ATOM 16 CA ALA 10 38.974 15.933 30.108 1.00 1.00 ATOM 17 CA LEU 11 36.151 18.485 29.592 1.00 1.00 ATOM 18 CA ASP 12 34.646 19.329 32.999 1.00 1.00 ATOM 19 CA ARG 13 30.827 19.590 33.276 1.00 1.00 ATOM 20 CA GLU 14 29.717 21.162 36.566 1.00 1.00 ATOM 21 CA ILE 15 26.438 22.143 38.207 1.00 1.00 ATOM 22 CA PHE 16 24.951 22.669 41.653 1.00 1.00 ATOM 23 CA ILE 17 22.646 19.679 42.297 1.00 1.00 ATOM 24 CA GLU 18 20.354 18.501 45.123 1.00 1.00 ATOM 25 CA ASP 19 20.309 15.667 47.708 1.00 1.00 ATOM 26 CA PHE 20 17.839 13.656 45.572 1.00 1.00 ATOM 27 CA GLN 21 20.378 13.644 42.665 1.00 1.00 ATOM 28 CA VAL 22 23.319 12.479 44.834 1.00 1.00 ATOM 29 CA ASN 23 21.091 9.704 46.341 1.00 1.00 ATOM 30 CA ARG 24 19.864 8.624 42.906 1.00 1.00 ATOM 56 CA SER 32 20.433 21.739 35.934 1.00 1.00 ATOM 57 CA LYS 33 22.339 24.797 34.712 1.00 1.00 ATOM 58 CA THR 34 25.804 23.531 33.666 1.00 1.00 ATOM 59 CA GLN 35 29.130 25.185 32.780 1.00 1.00 ATOM 60 CA MET 36 31.930 23.658 30.638 1.00 1.00 ATOM 61 CA SER 37 35.662 24.144 31.315 1.00 1.00 ATOM 62 CA PRO 38 38.795 22.453 29.893 1.00 1.00 ATOM 63 CA GLY 39 40.244 20.151 32.565 1.00 1.00 ATOM 64 CA GLY 40 42.127 16.973 33.468 1.00 1.00 ATOM 65 CA LYS 41 44.449 16.941 36.534 1.00 1.00 ATOM 66 CA GLY 42 47.880 16.818 34.852 1.00 1.00 ATOM 67 CA ILE 43 46.695 19.281 32.143 1.00 1.00 ATOM 68 CA ASN 44 45.602 21.769 34.875 1.00 1.00 ATOM 69 CA VAL 45 49.009 21.528 36.636 1.00 1.00 ATOM 70 CA SER 46 50.947 22.015 33.361 1.00 1.00 ATOM 71 CA ILE 47 48.845 25.146 32.433 1.00 1.00 ATOM 72 CA ALA 48 49.509 26.622 35.883 1.00 1.00 ATOM 73 CA LEU 49 53.272 25.876 35.701 1.00 1.00 ATOM 74 CA SER 50 53.442 27.570 32.280 1.00 1.00 ATOM 75 CA LYS 51 51.532 30.591 33.688 1.00 1.00 ATOM 76 CA LEU 52 54.024 31.050 36.550 1.00 1.00 ATOM 81 CA GLY 53 56.031 30.181 25.695 1.00 1.00 ATOM 82 CA VAL 54 56.070 26.393 25.370 1.00 1.00 ATOM 83 CA PRO 55 58.386 25.797 28.392 1.00 1.00 ATOM 84 CA SER 56 55.890 22.997 29.328 1.00 1.00 ATOM 85 CA VAL 57 54.866 19.984 27.147 1.00 1.00 ATOM 86 CA ALA 58 51.670 17.868 27.446 1.00 1.00 ATOM 87 CA THR 59 50.620 14.505 25.835 1.00 1.00 ATOM 88 CA GLY 60 47.159 12.791 26.029 1.00 1.00 ATOM 89 CA PHE 61 44.372 11.220 23.903 1.00 1.00 ATOM 90 CA VAL 62 41.181 12.898 22.622 1.00 1.00 ATOM 91 CA GLY 63 38.329 12.286 20.169 1.00 1.00 ATOM 92 CA GLY 64 37.720 14.056 16.851 1.00 1.00 ATOM 93 CA TYR 65 34.760 16.203 17.957 1.00 1.00 ATOM 95 CA MET 66 34.717 18.764 22.870 1.00 1.00 ATOM 96 CA GLY 67 38.171 17.844 21.562 1.00 1.00 ATOM 97 CA LYS 68 38.494 21.155 19.708 1.00 1.00 ATOM 98 CA ILE 69 37.728 23.017 22.967 1.00 1.00 ATOM 99 CA LEU 70 40.623 21.230 24.767 1.00 1.00 ATOM 100 CA VAL 71 43.131 21.956 21.952 1.00 1.00 ATOM 101 CA GLU 72 42.077 25.597 21.683 1.00 1.00 ATOM 102 CA GLU 73 42.523 26.108 25.462 1.00 1.00 ATOM 103 CA LEU 74 45.908 24.356 25.609 1.00 1.00 ATOM 104 CA ARG 75 47.174 26.696 22.851 1.00 1.00 ATOM 105 CA LYS 76 45.818 29.844 24.530 1.00 1.00 ATOM 106 CA LYS 79 47.676 28.678 27.683 1.00 1.00 ATOM 107 CA LEU 80 50.956 28.700 25.710 1.00 1.00 ATOM 108 CA ILE 81 51.529 24.967 26.429 1.00 1.00 ATOM 109 CA THR 82 53.208 22.692 23.795 1.00 1.00 ATOM 110 CA THR 83 50.387 20.111 23.523 1.00 1.00 ATOM 111 CA ASN 84 50.556 17.074 21.262 1.00 1.00 ATOM 112 CA PHE 85 47.445 14.855 21.276 1.00 1.00 ATOM 113 CA VAL 86 46.756 11.307 20.124 1.00 1.00 ATOM 114 CA TYR 87 43.555 11.819 18.132 1.00 1.00 ATOM 115 CA VAL 88 41.282 8.875 17.335 1.00 1.00 ATOM 116 CA GLY 90 37.635 8.279 16.408 1.00 1.00 ATOM 117 CA GLU 91 36.379 5.097 18.103 1.00 1.00 ATOM 118 CA THR 92 35.711 6.967 21.347 1.00 1.00 ATOM 119 CA ARG 93 34.462 10.531 22.115 1.00 1.00 ATOM 120 CA GLU 94 36.620 13.033 24.094 1.00 1.00 ATOM 121 CA ASN 95 36.541 12.221 27.842 1.00 1.00 ATOM 122 CA ILE 96 34.433 14.284 30.296 1.00 1.00 ATOM 123 CA GLU 97 34.217 14.662 34.112 1.00 1.00 ATOM 124 CA ILE 98 31.026 15.550 36.011 1.00 1.00 ATOM 125 CA ILE 99 31.391 17.859 39.052 1.00 1.00 ATOM 126 CA ASP 100 28.191 17.589 41.133 1.00 1.00 ATOM 127 CA GLU 101 28.318 20.501 43.572 1.00 1.00 ATOM 128 CA LYS 102 26.481 20.860 46.889 1.00 1.00 ATOM 129 CA ASN 103 27.465 23.962 48.866 1.00 1.00 ATOM 130 CA LYS 104 31.196 23.658 49.612 1.00 1.00 ATOM 131 CA THR 105 31.219 19.966 48.512 1.00 1.00 ATOM 132 CA ILE 106 32.164 18.486 45.086 1.00 1.00 ATOM 133 CA THR 107 31.462 14.885 43.884 1.00 1.00 ATOM 134 CA ALA 108 33.457 14.036 40.725 1.00 1.00 ATOM 135 CA ILE 109 32.744 11.236 38.189 1.00 1.00 ATOM 136 CA ASN 110 35.245 10.720 35.353 1.00 1.00 ATOM 137 CA PHE 111 34.042 9.196 32.084 1.00 1.00 ATOM 138 CA PRO 112 37.494 8.722 30.495 1.00 1.00 ATOM 139 CA GLY 113 36.323 7.535 27.026 1.00 1.00 ATOM 141 CA PRO 114 41.455 9.465 27.359 1.00 1.00 ATOM 142 CA ASP 115 41.545 5.718 28.220 1.00 1.00 ATOM 143 CA VAL 116 42.644 4.936 24.589 1.00 1.00 ATOM 144 CA THR 117 46.189 6.322 24.917 1.00 1.00 ATOM 145 CA ASP 118 48.709 3.864 23.469 1.00 1.00 ATOM 146 CA MET 119 52.463 4.325 23.811 1.00 1.00 ATOM 147 CA ASP 120 53.170 2.447 20.552 1.00 1.00 ATOM 148 CA VAL 121 50.867 4.867 18.704 1.00 1.00 ATOM 149 CA ASN 122 52.111 8.189 20.222 1.00 1.00 ATOM 150 CA HIS 123 54.751 8.279 22.993 1.00 1.00 ATOM 151 CA PHE 124 57.060 6.010 20.947 1.00 1.00 ATOM 152 CA LEU 125 57.002 7.975 17.665 1.00 1.00 ATOM 153 CA ARG 126 60.415 9.613 17.080 1.00 1.00 ATOM 154 CA ARG 127 59.198 13.221 16.949 1.00 1.00 ATOM 155 CA TYR 128 57.253 12.880 20.221 1.00 1.00 ATOM 156 CA LYS 129 59.942 10.998 22.178 1.00 1.00 ATOM 157 CA MET 130 62.486 13.725 21.297 1.00 1.00 ATOM 158 CA THR 131 60.305 16.180 23.255 1.00 1.00 ATOM 159 CA LEU 132 60.488 13.992 26.347 1.00 1.00 ATOM 160 CA SER 133 64.320 13.880 26.047 1.00 1.00 ATOM 161 CA LYS 134 64.450 17.730 26.207 1.00 1.00 ATOM 162 CA VAL 135 62.864 17.699 29.683 1.00 1.00 ATOM 163 CA ASP 136 64.705 18.145 32.987 1.00 1.00 ATOM 164 CA CYS 137 61.564 17.618 35.120 1.00 1.00 ATOM 165 CA VAL 138 58.699 15.169 34.365 1.00 1.00 ATOM 166 CA VAL 139 55.278 15.063 36.100 1.00 1.00 ATOM 167 CA ILE 140 52.395 12.545 35.750 1.00 1.00 ATOM 168 CA SER 141 49.280 12.303 37.925 1.00 1.00 ATOM 169 CA GLY 142 48.622 8.866 39.462 1.00 1.00 ATOM 170 CA SER 143 45.286 8.978 37.575 1.00 1.00 ATOM 172 CA PRO 146 48.085 4.570 35.951 1.00 1.00 ATOM 173 CA GLY 147 44.538 3.297 35.121 1.00 1.00 ATOM 174 CA VAL 148 45.234 3.954 31.390 1.00 1.00 ATOM 175 CA ASN 149 48.857 3.372 30.464 1.00 1.00 ATOM 176 CA GLU 150 51.151 2.109 33.271 1.00 1.00 ATOM 177 CA GLY 151 53.585 1.094 30.472 1.00 1.00 ATOM 178 CA ILE 152 53.876 4.769 29.366 1.00 1.00 ATOM 179 CA CYS 153 54.411 5.956 32.967 1.00 1.00 ATOM 180 CA ASN 154 57.166 3.341 33.397 1.00 1.00 ATOM 181 CA GLU 155 58.951 4.240 30.155 1.00 1.00 ATOM 182 CA LEU 156 59.121 7.940 31.165 1.00 1.00 ATOM 183 CA VAL 157 60.115 7.133 34.793 1.00 1.00 ATOM 184 CA ARG 158 62.930 4.751 33.750 1.00 1.00 ATOM 185 CA LEU 159 64.342 7.350 31.282 1.00 1.00 ATOM 186 CA ALA 160 64.516 9.966 34.049 1.00 1.00 ATOM 187 CA ARG 161 66.251 7.470 36.361 1.00 1.00 ATOM 188 CA GLU 162 68.798 6.480 33.709 1.00 1.00 ATOM 189 CA ARG 163 69.602 10.082 32.839 1.00 1.00 ATOM 190 CA GLY 164 69.568 11.427 36.447 1.00 1.00 ATOM 191 CA VAL 165 66.598 13.719 35.722 1.00 1.00 ATOM 192 CA PHE 166 63.680 14.492 38.079 1.00 1.00 ATOM 193 CA VAL 167 60.524 12.306 37.978 1.00 1.00 ATOM 194 CA PHE 168 57.450 13.400 40.014 1.00 1.00 ATOM 195 CA VAL 169 54.008 11.787 40.601 1.00 1.00 ATOM 196 CA GLU 170 50.662 12.455 42.348 1.00 1.00 ATOM 197 CA GLN 171 48.704 9.935 44.564 1.00 1.00 ATOM 198 CA THR 172 45.628 11.640 42.874 1.00 1.00 ATOM 199 CA PRO 173 42.704 9.959 44.694 1.00 1.00 ATOM 200 CA ARG 174 42.062 7.178 47.268 1.00 1.00 ATOM 201 CA LEU 175 41.070 4.690 44.477 1.00 1.00 ATOM 202 CA LEU 176 44.627 4.752 43.029 1.00 1.00 ATOM 203 CA GLU 177 46.111 3.449 46.338 1.00 1.00 ATOM 204 CA ARG 178 43.282 0.875 46.716 1.00 1.00 ATOM 210 CA ILE 179 51.615 2.463 41.840 1.00 1.00 ATOM 211 CA TYR 180 54.210 0.389 43.695 1.00 1.00 ATOM 212 CA GLU 181 55.873 -0.663 40.429 1.00 1.00 ATOM 213 CA GLY 182 56.601 3.017 39.633 1.00 1.00 ATOM 214 CA PRO 183 57.438 4.132 43.220 1.00 1.00 ATOM 215 CA GLU 184 61.176 3.182 43.102 1.00 1.00 ATOM 216 CA PHE 185 61.589 5.798 40.324 1.00 1.00 ATOM 217 CA PRO 186 59.698 8.649 42.099 1.00 1.00 ATOM 218 CA ASN 187 61.930 11.583 43.118 1.00 1.00 ATOM 219 CA VAL 188 59.070 13.747 44.439 1.00 1.00 ATOM 220 CA VAL 189 55.650 12.431 45.510 1.00 1.00 ATOM 221 CA LYS 190 52.619 14.749 45.921 1.00 1.00 ATOM 222 CA PRO 191 49.249 14.018 47.581 1.00 1.00 ATOM 223 CA ASP 192 46.639 15.387 50.036 1.00 1.00 ATOM 224 CA ARG 194 45.816 14.104 53.562 1.00 1.00 ATOM 225 CA GLY 195 43.094 11.611 52.590 1.00 1.00 ATOM 226 CA ASN 196 45.264 10.046 49.860 1.00 1.00 ATOM 227 CA HIS 197 48.169 9.732 52.364 1.00 1.00 ATOM 228 CA ALA 198 45.878 7.959 54.885 1.00 1.00 ATOM 229 CA SER 199 44.583 5.509 52.253 1.00 1.00 ATOM 230 CA PHE 200 48.107 4.787 50.983 1.00 1.00 ATOM 231 CA LEU 201 49.310 4.096 54.559 1.00 1.00 ATOM 232 CA GLY 202 46.407 1.715 55.283 1.00 1.00 ATOM 233 CA VAL 203 46.870 -0.218 52.010 1.00 1.00 ATOM 234 CA ASP 204 50.648 -0.514 52.451 1.00 1.00 ATOM 235 CA LEU 205 50.278 -1.765 56.028 1.00 1.00 ATOM 236 CA LYS 206 52.108 1.187 57.653 1.00 1.00 ATOM 237 CA THR 207 49.999 0.835 60.862 1.00 1.00 ATOM 238 CA PHE 208 49.902 4.574 61.595 1.00 1.00 ATOM 239 CA ASP 209 47.459 7.345 60.755 1.00 1.00 ATOM 240 CA ASP 210 49.767 10.296 61.738 1.00 1.00 ATOM 241 CA TYR 211 50.550 12.419 58.637 1.00 1.00 ATOM 242 CA VAL 212 54.161 13.195 59.631 1.00 1.00 ATOM 243 CA LYS 213 54.938 9.520 60.327 1.00 1.00 ATOM 244 CA LEU 214 53.337 8.443 57.022 1.00 1.00 ATOM 245 CA ALA 215 55.455 11.079 55.156 1.00 1.00 ATOM 246 CA GLU 216 58.569 9.679 56.936 1.00 1.00 ATOM 247 CA LYS 217 57.806 6.016 56.014 1.00 1.00 ATOM 248 CA LEU 218 56.863 6.907 52.428 1.00 1.00 ATOM 249 CA ALA 219 60.105 8.867 52.012 1.00 1.00 ATOM 250 CA GLU 220 62.043 5.761 53.154 1.00 1.00 ATOM 251 CA LYS 221 60.511 3.331 50.595 1.00 1.00 ATOM 252 CA SER 222 62.941 1.485 48.264 1.00 1.00 ATOM 260 CA GLN 223 63.025 11.106 47.709 1.00 1.00 ATOM 261 CA VAL 224 61.016 14.202 48.796 1.00 1.00 ATOM 262 CA SER 225 57.396 13.708 49.934 1.00 1.00 ATOM 263 CA VAL 226 54.867 16.587 50.078 1.00 1.00 ATOM 264 CA VAL 227 51.417 16.149 51.669 1.00 1.00 ATOM 265 CA SER 228 48.950 19.070 51.731 1.00 1.00 ATOM 266 CA TYR 229 46.269 19.329 54.440 1.00 1.00 ATOM 267 CA GLU 230 43.719 21.851 53.101 1.00 1.00 ATOM 268 CA VAL 231 43.746 24.943 55.348 1.00 1.00 ATOM 269 CA LYS 232 46.172 23.069 57.699 1.00 1.00 ATOM 270 CA ASN 233 49.992 22.905 57.293 1.00 1.00 ATOM 271 CA ASP 234 51.690 21.460 54.185 1.00 1.00 ATOM 272 CA ILE 235 54.057 18.603 55.308 1.00 1.00 ATOM 273 CA VAL 236 57.465 17.946 53.680 1.00 1.00 ATOM 274 CA ALA 237 59.624 14.871 54.316 1.00 1.00 ATOM 275 CA THR 238 63.233 14.665 53.182 1.00 1.00 ATOM 276 CA ARG 239 66.038 12.186 53.939 1.00 1.00 ATOM 277 CA GLU 240 66.880 14.009 57.197 1.00 1.00 ATOM 278 CA GLY 241 63.608 15.373 58.663 1.00 1.00 ATOM 279 CA VAL 242 59.933 16.226 58.338 1.00 1.00 ATOM 280 CA TRP 243 59.023 19.949 58.396 1.00 1.00 ATOM 281 CA LEU 244 55.701 21.948 58.280 1.00 1.00 ATOM 282 CA ILE 245 54.689 25.030 56.204 1.00 1.00 ATOM 283 CA ARG 246 51.704 27.147 57.270 1.00 1.00 ATOM 284 CA SER 247 48.974 28.070 54.770 1.00 1.00 ATOM 287 CA LYS 248 43.127 31.633 55.829 1.00 1.00 ATOM 288 CA GLU 249 40.056 33.526 54.491 1.00 1.00 ATOM 289 CA GLU 250 37.354 30.843 53.710 1.00 1.00 ATOM 290 CA ILE 251 34.636 33.121 52.343 1.00 1.00 ATOM 291 CA ASP 252 35.517 33.078 48.648 1.00 1.00 ATOM 292 CA THR 253 36.566 29.412 48.319 1.00 1.00 ATOM 293 CA SER 254 35.168 27.699 45.171 1.00 1.00 ATOM 294 CA HIS 255 37.278 24.657 43.995 1.00 1.00 ATOM 295 CA LEU 256 39.598 22.748 46.338 1.00 1.00 ATOM 296 CA LEU 257 40.338 19.952 43.830 1.00 1.00 ATOM 297 CA GLY 258 41.705 22.446 41.284 1.00 1.00 ATOM 298 CA ALA 259 43.608 24.153 44.133 1.00 1.00 ATOM 299 CA GLY 260 45.589 20.872 44.572 1.00 1.00 ATOM 300 CA ASP 261 46.446 20.808 40.836 1.00 1.00 ATOM 301 CA ALA 262 47.507 24.502 41.048 1.00 1.00 ATOM 302 CA TYR 263 49.719 23.792 44.115 1.00 1.00 ATOM 303 CA VAL 264 51.683 21.277 42.033 1.00 1.00 ATOM 304 CA ALA 265 51.876 23.657 39.041 1.00 1.00 ATOM 305 CA GLY 266 53.353 26.420 41.236 1.00 1.00 ATOM 306 CA MET 267 55.842 24.041 42.880 1.00 1.00 ATOM 307 CA VAL 268 57.003 22.702 39.449 1.00 1.00 ATOM 308 CA TYR 269 57.499 26.275 38.028 1.00 1.00 ATOM 309 CA TYR 270 60.229 26.883 40.623 1.00 1.00 ATOM 310 CA PHE 271 61.825 23.389 40.455 1.00 1.00 ATOM 311 CA LYS 273 62.686 24.021 36.770 1.00 1.00 ATOM 312 CA HIS 274 64.175 27.443 37.663 1.00 1.00 ATOM 313 CA GLY 275 66.432 25.645 40.138 1.00 1.00 ATOM 314 CA ALA 276 65.090 27.264 43.302 1.00 1.00 ATOM 315 CA ASN 277 65.276 26.123 46.948 1.00 1.00 ATOM 316 CA PHE 278 62.406 23.916 48.206 1.00 1.00 ATOM 317 CA LEU 279 61.186 26.791 50.486 1.00 1.00 ATOM 318 CA GLU 280 60.525 28.849 47.316 1.00 1.00 ATOM 319 CA MET 281 58.848 25.898 45.531 1.00 1.00 ATOM 320 CA ALA 282 56.422 25.636 48.503 1.00 1.00 ATOM 321 CA LYS 283 55.762 29.430 48.520 1.00 1.00 ATOM 322 CA PHE 284 54.964 29.295 44.759 1.00 1.00 ATOM 323 CA GLY 285 52.625 26.325 45.329 1.00 1.00 ATOM 324 CA PHE 286 50.738 28.129 48.117 1.00 1.00 ATOM 325 CA ALA 287 50.527 31.273 45.906 1.00 1.00 ATOM 326 CA SER 288 49.071 29.493 42.849 1.00 1.00 ATOM 327 CA ALA 289 46.655 27.498 45.039 1.00 1.00 ATOM 328 CA LEU 290 45.397 30.765 46.639 1.00 1.00 ATOM 329 CA ALA 291 44.544 32.228 43.205 1.00 1.00 ATOM 330 CA ALA 292 42.856 29.142 41.712 1.00 1.00 ATOM 331 CA THR 293 40.881 28.147 44.858 1.00 1.00 ATOM 332 CA ARG 294 38.684 31.267 44.521 1.00 1.00 ATOM 333 CA ARG 295 37.844 30.767 40.807 1.00 1.00 ATOM 334 CA LYS 296 36.261 28.210 38.449 1.00 1.00 ATOM 335 CA GLU 297 38.073 26.128 35.804 1.00 1.00 ATOM 336 CA LYS 298 41.657 26.549 37.075 1.00 1.00 ATOM 337 CA TYR 299 41.633 30.096 35.651 1.00 1.00 ATOM 338 CA MET 300 43.889 32.948 36.761 1.00 1.00 ATOM 339 CA PRO 301 44.624 36.696 36.113 1.00 1.00 ATOM 340 CA ASP 302 46.573 37.787 33.040 1.00 1.00 TER END ################################ # # # END # # # ################################ From mailer@bialko.llnl.gov Thu Aug 22 13:41:19 2002 Date: Thu, 22 Aug 2002 13:41:13 -0700 (PDT) From: Automatic Reply To: karplus@soe.ucsc.edu Subject: T0189 TS samt02.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 22 13:13:00 PDT 2002 by Adam Zemla # # The PIN number of your submission is: PIN_280436_31437 # (PIN number is not an ACCESSION CODE) # Thank you for your submission. Your prediction has been accepted with an ACCESSION CODE: T0189TS189_3 Current information on models submitted in prediction T0189TS189 MODEL_INDEX PIN CODE DATE E-mail T0189TS189_3 PIN_280436_31437 5035-2079-5263 08/22/02 13:13:00 casp5@bialko.llnl.gov T0189TS189_2 PIN_256335_31432 5035-2079-5263 08/22/02 13:10:51 casp5@bialko.llnl.gov T0189TS189_1 PIN_246301_31430 5035-2079-5263 08/22/02 13:09:44 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 T0189 MODEL_INDEX PIN CODE DATE E-mail T0189TS189_1 PIN_246301_31430 5035-2079-5263 08/22/02 13:09:44 casp5@bialko.llnl.gov T0189TS189_2 PIN_256335_31432 5035-2079-5263 08/22/02 13:10:51 casp5@bialko.llnl.gov T0189TS189_3 PIN_280436_31437 5035-2079-5263 08/22/02 13:13:00 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 T0189 AUTHOR 5035-2079-5263 # Reading MODEL 3 PARENT 1LII_A # Loading PARENT structure: 1lii (chain: A) # Number of residues in PARENT structure: 331 # Reading prediction format TS (DONE) # Checking the TS prediction MODEL 3 # 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 V 2 # IMPORTANT NOTE! Not complete main chain atoms for residue L 3 # IMPORTANT NOTE! Not complete main chain atoms for residue T 4 # IMPORTANT NOTE! Not complete main chain atoms for residue V 5 # IMPORTANT NOTE! Not complete main chain atoms for residue T 6 # IMPORTANT NOTE! Not complete main chain atoms for residue L 7 # IMPORTANT NOTE! Not complete main chain atoms for residue N 8 # IMPORTANT NOTE! Not complete main chain atoms for residue P 9 # IMPORTANT NOTE! Not complete main chain atoms for residue A 10 # IMPORTANT NOTE! Not complete main chain atoms for residue L 11 # IMPORTANT NOTE! Not complete main chain atoms for residue D 12 # IMPORTANT NOTE! Not complete main chain atoms for residue R 13 # IMPORTANT NOTE! Not complete main chain atoms for residue E 14 # IMPORTANT NOTE! Not complete main chain atoms for residue I 15 # IMPORTANT NOTE! Not complete main chain atoms for residue F 16 # IMPORTANT NOTE! Not complete main chain atoms for residue I 17 # IMPORTANT NOTE! Not complete main chain atoms for residue E 18 # IMPORTANT NOTE! Not complete main chain atoms for residue D 19 # IMPORTANT NOTE! Not complete main chain atoms for residue F 20 # IMPORTANT NOTE! Not complete main chain atoms for residue Q 21 # IMPORTANT NOTE! Not complete main chain atoms for residue V 22 # IMPORTANT NOTE! Not complete main chain atoms for residue N 23 # IMPORTANT NOTE! Not complete main chain atoms for residue R 24 # IMPORTANT NOTE! Not complete main chain atoms for residue I 28 # IMPORTANT NOTE! Not complete main chain atoms for residue N 29 # IMPORTANT NOTE! Not complete main chain atoms for residue D 30 # IMPORTANT NOTE! Not complete main chain atoms for residue L 31 # IMPORTANT NOTE! Not complete main chain atoms for residue S 32 # IMPORTANT NOTE! Not complete main chain atoms for residue K 33 # IMPORTANT NOTE! Not complete main chain atoms for residue T 34 # IMPORTANT NOTE! Not complete main chain atoms for residue Q 35 # IMPORTANT NOTE! Not complete main chain atoms for residue M 36 # IMPORTANT NOTE! Not complete main chain atoms for residue S 37 # IMPORTANT NOTE! Not complete main chain atoms for residue P 38 # IMPORTANT NOTE! Not complete main chain atoms for residue G 39 # IMPORTANT NOTE! Not complete main chain atoms for residue G 40 # IMPORTANT NOTE! Not complete main chain atoms for residue K 41 # IMPORTANT NOTE! Not complete main chain atoms for residue G 42 # IMPORTANT NOTE! Not complete main chain atoms for residue I 43 # IMPORTANT NOTE! Not complete main chain atoms for residue N 44 # IMPORTANT NOTE! Not complete main chain atoms for residue V 45 # IMPORTANT NOTE! Not complete main chain atoms for residue S 46 # IMPORTANT NOTE! Not complete main chain atoms for residue I 47 # IMPORTANT NOTE! Not complete main chain atoms for residue A 48 # IMPORTANT NOTE! Not complete main chain atoms for residue L 49 # IMPORTANT NOTE! Not complete main chain atoms for residue S 50 # IMPORTANT NOTE! Not complete main chain atoms for residue K 51 # IMPORTANT NOTE! Not complete main chain atoms for residue L 52 # IMPORTANT NOTE! Not complete main chain atoms for residue G 53 # IMPORTANT NOTE! Not complete main chain atoms for residue V 54 # IMPORTANT NOTE! Not complete main chain atoms for residue P 55 # IMPORTANT NOTE! Not complete main chain atoms for residue S 56 # IMPORTANT NOTE! Not complete main chain atoms for residue V 57 # IMPORTANT NOTE! Not complete main chain atoms for residue A 58 # IMPORTANT NOTE! Not complete main chain atoms for residue T 59 # IMPORTANT NOTE! Not complete main chain atoms for residue G 60 # IMPORTANT NOTE! Not complete main chain atoms for residue F 61 # IMPORTANT NOTE! Not complete main chain atoms for residue V 62 # IMPORTANT NOTE! Not complete main chain atoms for residue G 63 # IMPORTANT NOTE! Not complete main chain atoms for residue G 64 # IMPORTANT NOTE! Not complete main chain atoms for residue Y 65 # IMPORTANT NOTE! Not complete main chain atoms for residue M 66 # IMPORTANT NOTE! Not complete main chain atoms for residue G 67 # IMPORTANT NOTE! Not complete main chain atoms for residue K 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 V 71 # IMPORTANT NOTE! Not complete main chain atoms for residue E 72 # IMPORTANT NOTE! Not complete main chain atoms for residue E 73 # IMPORTANT NOTE! Not complete main chain atoms for residue L 74 # IMPORTANT NOTE! Not complete main chain atoms for residue R 75 # IMPORTANT NOTE! Not complete main chain atoms for residue K 76 # IMPORTANT NOTE! Not complete main chain atoms for residue K 79 # IMPORTANT NOTE! Not complete main chain atoms for residue L 80 # IMPORTANT NOTE! Not complete main chain atoms for residue I 81 # IMPORTANT NOTE! Not complete main chain atoms for residue T 82 # IMPORTANT NOTE! Not complete main chain atoms for residue T 83 # IMPORTANT NOTE! Not complete main chain atoms for residue N 84 # IMPORTANT NOTE! Not complete main chain atoms for residue F 85 # IMPORTANT NOTE! Not complete main chain atoms for residue V 86 # IMPORTANT NOTE! Not complete main chain atoms for residue Y 87 # IMPORTANT NOTE! Not complete main chain atoms for residue V 88 # IMPORTANT NOTE! Not complete main chain atoms for residue G 90 # IMPORTANT NOTE! Not complete main chain atoms for residue E 91 # IMPORTANT NOTE! Not complete main chain atoms for residue T 92 # IMPORTANT NOTE! Not complete main chain atoms for residue R 93 # IMPORTANT NOTE! Not complete main chain atoms for residue E 94 # IMPORTANT NOTE! Not complete main chain atoms for residue N 95 # IMPORTANT NOTE! Not complete main chain atoms for residue I 96 # IMPORTANT NOTE! Not complete main chain atoms for residue E 97 # IMPORTANT NOTE! Not complete main chain atoms for residue I 98 # IMPORTANT NOTE! Not complete main chain atoms for residue I 99 # IMPORTANT NOTE! Not complete main chain atoms for residue D 100 # IMPORTANT NOTE! Not complete main chain atoms for residue E 101 # IMPORTANT NOTE! Not complete main chain atoms for residue K 102 # IMPORTANT NOTE! Not complete main chain atoms for residue N 103 # IMPORTANT NOTE! Not complete main chain atoms for residue K 104 # IMPORTANT NOTE! Not complete main chain atoms for residue T 105 # IMPORTANT NOTE! Not complete main chain atoms for residue I 106 # IMPORTANT NOTE! Not complete main chain atoms for residue T 107 # IMPORTANT NOTE! Not complete main chain atoms for residue A 108 # IMPORTANT NOTE! Not complete main chain atoms for residue I 109 # IMPORTANT NOTE! Not complete main chain atoms for residue N 110 # IMPORTANT NOTE! Not complete main chain atoms for residue F 111 # IMPORTANT NOTE! Not complete main chain atoms for residue P 112 # IMPORTANT NOTE! Not complete main chain atoms for residue G 113 # IMPORTANT NOTE! Not complete main chain atoms for residue P 114 # IMPORTANT NOTE! Not complete main chain atoms for residue D 115 # IMPORTANT NOTE! Not complete main chain atoms for residue V 116 # IMPORTANT NOTE! Not complete main chain atoms for residue T 117 # IMPORTANT NOTE! Not complete main chain atoms for residue D 118 # IMPORTANT NOTE! Not complete main chain atoms for residue M 119 # IMPORTANT NOTE! Not complete main chain atoms for residue D 120 # IMPORTANT NOTE! Not complete main chain atoms for residue V 121 # IMPORTANT NOTE! Not complete main chain atoms for residue N 122 # IMPORTANT NOTE! Not complete main chain atoms for residue H 123 # IMPORTANT NOTE! Not complete main chain atoms for residue K 129 # IMPORTANT NOTE! Not complete main chain atoms for residue M 130 # IMPORTANT NOTE! Not complete main chain atoms for residue T 131 # IMPORTANT NOTE! Not complete main chain atoms for residue L 132 # IMPORTANT NOTE! Not complete main chain atoms for residue S 133 # IMPORTANT NOTE! Not complete main chain atoms for residue K 134 # IMPORTANT NOTE! Not complete main chain atoms for residue V 135 # IMPORTANT NOTE! Not complete main chain atoms for residue D 136 # IMPORTANT NOTE! Not complete main chain atoms for residue C 137 # IMPORTANT NOTE! Not complete main chain atoms for residue V 138 # IMPORTANT NOTE! Not complete main chain atoms for residue V 139 # IMPORTANT NOTE! Not complete main chain atoms for residue I 140 # IMPORTANT NOTE! Not complete main chain atoms for residue S 141 # IMPORTANT NOTE! Not complete main chain atoms for residue G 142 # IMPORTANT NOTE! Not complete main chain atoms for residue S 143 # IMPORTANT NOTE! Not complete main chain atoms for residue I 144 # IMPORTANT NOTE! Not complete main chain atoms for residue P 145 # IMPORTANT NOTE! Not complete main chain atoms for residue P 146 # IMPORTANT NOTE! Not complete main chain atoms for residue G 147 # IMPORTANT NOTE! Not complete main chain atoms for residue V 148 # IMPORTANT NOTE! Not complete main chain atoms for residue N 149 # IMPORTANT NOTE! Not complete main chain atoms for residue E 150 # IMPORTANT NOTE! Not complete main chain atoms for residue G 151 # IMPORTANT NOTE! Not complete main chain atoms for residue I 152 # IMPORTANT NOTE! Not complete main chain atoms for residue C 153 # IMPORTANT NOTE! Not complete main chain atoms for residue N 154 # IMPORTANT NOTE! Not complete main chain atoms for residue E 155 # IMPORTANT NOTE! Not complete main chain atoms for residue L 156 # IMPORTANT NOTE! Not complete main chain atoms for residue V 157 # IMPORTANT NOTE! Not complete main chain atoms for residue R 158 # IMPORTANT NOTE! Not complete main chain atoms for residue L 159 # IMPORTANT NOTE! Not complete main chain atoms for residue A 160 # IMPORTANT NOTE! Not complete main chain atoms for residue R 161 # IMPORTANT NOTE! Not complete main chain atoms for residue E 162 # IMPORTANT NOTE! Not complete main chain atoms for residue R 163 # IMPORTANT NOTE! Not complete main chain atoms for residue G 164 # IMPORTANT NOTE! Not complete main chain atoms for residue V 165 # IMPORTANT NOTE! Not complete main chain atoms for residue F 166 # IMPORTANT NOTE! Not complete main chain atoms for residue V 167 # IMPORTANT NOTE! Not complete main chain atoms for residue F 168 # IMPORTANT NOTE! Not complete main chain atoms for residue V 169 # IMPORTANT NOTE! Not complete main chain atoms for residue E 170 # IMPORTANT NOTE! Not complete main chain atoms for residue Q 171 # IMPORTANT NOTE! Not complete main chain atoms for residue T 172 # IMPORTANT NOTE! Not complete main chain atoms for residue P 173 # IMPORTANT NOTE! Not complete main chain atoms for residue R 174 # IMPORTANT NOTE! Not complete main chain atoms for residue L 175 # IMPORTANT NOTE! Not complete main chain atoms for residue L 176 # IMPORTANT NOTE! Not complete main chain atoms for residue E 177 # IMPORTANT NOTE! Not complete main chain atoms for residue R 178 # IMPORTANT NOTE! Not complete main chain atoms for residue I 179 # IMPORTANT NOTE! Not complete main chain atoms for residue Y 180 # IMPORTANT NOTE! Not complete main chain atoms for residue E 181 # IMPORTANT NOTE! Not complete main chain atoms for residue G 182 # IMPORTANT NOTE! Not complete main chain atoms for residue P 183 # IMPORTANT NOTE! Not complete main chain atoms for residue E 184 # IMPORTANT NOTE! Not complete main chain atoms for residue F 185 # IMPORTANT NOTE! Not complete main chain atoms for residue P 186 # IMPORTANT NOTE! Not complete main chain atoms for residue N 187 # IMPORTANT NOTE! Not complete main chain atoms for residue V 188 # IMPORTANT NOTE! Not complete main chain atoms for residue V 189 # IMPORTANT NOTE! Not complete main chain atoms for residue K 190 # IMPORTANT NOTE! Not complete main chain atoms for residue P 191 # IMPORTANT NOTE! Not complete main chain atoms for residue D 192 # IMPORTANT NOTE! Not complete main chain atoms for residue R 194 # IMPORTANT NOTE! Not complete main chain atoms for residue G 195 # IMPORTANT NOTE! Not complete main chain atoms for residue N 196 # IMPORTANT NOTE! Not complete main chain atoms for residue H 197 # IMPORTANT NOTE! Not complete main chain atoms for residue A 198 # IMPORTANT NOTE! Not complete main chain atoms for residue S 199 # IMPORTANT NOTE! Not complete main chain atoms for residue F 200 # IMPORTANT NOTE! Not complete main chain atoms for residue L 201 # IMPORTANT NOTE! Not complete main chain atoms for residue G 202 # IMPORTANT NOTE! Not complete main chain atoms for residue V 203 # IMPORTANT NOTE! Not complete main chain atoms for residue D 204 # IMPORTANT NOTE! Not complete main chain atoms for residue L 205 # IMPORTANT NOTE! Not complete main chain atoms for residue K 206 # IMPORTANT NOTE! Not complete main chain atoms for residue T 207 # IMPORTANT NOTE! Not complete main chain atoms for residue F 208 # IMPORTANT NOTE! Not complete main chain atoms for residue D 209 # IMPORTANT NOTE! Not complete main chain atoms for residue Q 223 # IMPORTANT NOTE! Not complete main chain atoms for residue V 224 # IMPORTANT NOTE! Not complete main chain atoms for residue S 225 # IMPORTANT NOTE! Not complete main chain atoms for residue V 226 # IMPORTANT NOTE! Not complete main chain atoms for residue V 227 # IMPORTANT NOTE! Not complete main chain atoms for residue S 228 # IMPORTANT NOTE! Not complete main chain atoms for residue Y 229 # IMPORTANT NOTE! Not complete main chain atoms for residue E 230 # IMPORTANT NOTE! Not complete main chain atoms for residue V 231 # IMPORTANT NOTE! Not complete main chain atoms for residue K 232 # IMPORTANT NOTE! Not complete main chain atoms for residue N 233 # IMPORTANT NOTE! Not complete main chain atoms for residue D 234 # IMPORTANT NOTE! Not complete main chain atoms for residue I 235 # IMPORTANT NOTE! Not complete main chain atoms for residue V 236 # IMPORTANT NOTE! Not complete main chain atoms for residue A 237 # IMPORTANT NOTE! Not complete main chain atoms for residue T 238 # IMPORTANT NOTE! Not complete main chain atoms for residue R 239 # IMPORTANT NOTE! Not complete main chain atoms for residue E 240 # IMPORTANT NOTE! Not complete main chain atoms for residue G 241 # IMPORTANT NOTE! Not complete main chain atoms for residue V 242 # IMPORTANT NOTE! Not complete main chain atoms for residue W 243 # IMPORTANT NOTE! Not complete main chain atoms for residue L 244 # IMPORTANT NOTE! Not complete main chain atoms for residue I 245 # IMPORTANT NOTE! Not complete main chain atoms for residue R 246 # IMPORTANT NOTE! Not complete main chain atoms for residue S 247 # IMPORTANT NOTE! Not complete main chain atoms for residue K 248 # IMPORTANT NOTE! Not complete main chain atoms for residue E 249 # IMPORTANT NOTE! Not complete main chain atoms for residue E 250 # IMPORTANT NOTE! Not complete main chain atoms for residue I 251 # IMPORTANT NOTE! Not complete main chain atoms for residue D 252 # IMPORTANT NOTE! Not complete main chain atoms for residue T 253 # IMPORTANT NOTE! Not complete main chain atoms for residue S 254 # IMPORTANT NOTE! Not complete main chain atoms for residue H 255 # IMPORTANT NOTE! Not complete main chain atoms for residue L 256 # IMPORTANT NOTE! Not complete main chain atoms for residue L 257 # IMPORTANT NOTE! Not complete main chain atoms for residue G 258 # IMPORTANT NOTE! Not complete main chain atoms for residue A 259 # IMPORTANT NOTE! Not complete main chain atoms for residue G 260 # IMPORTANT NOTE! Not complete main chain atoms for residue D 261 # IMPORTANT NOTE! Not complete main chain atoms for residue A 262 # IMPORTANT NOTE! Not complete main chain atoms for residue Y 263 # IMPORTANT NOTE! Not complete main chain atoms for residue V 264 # IMPORTANT NOTE! Not complete main chain atoms for residue A 265 # IMPORTANT NOTE! Not complete main chain atoms for residue G 266 # IMPORTANT NOTE! Not complete main chain atoms for residue M 267 # IMPORTANT NOTE! Not complete main chain atoms for residue V 268 # IMPORTANT NOTE! Not complete main chain atoms for residue Y 269 # IMPORTANT NOTE! Not complete main chain atoms for residue Y 270 # IMPORTANT NOTE! Not complete main chain atoms for residue F 271 # IMPORTANT NOTE! Not complete main chain atoms for residue K 273 # IMPORTANT NOTE! Not complete main chain atoms for residue H 274 # IMPORTANT NOTE! Not complete main chain atoms for residue G 275 # IMPORTANT NOTE! Not complete main chain atoms for residue A 276 # IMPORTANT NOTE! Not complete main chain atoms for residue N 277 # IMPORTANT NOTE! Not complete main chain atoms for residue F 278 # IMPORTANT NOTE! Not complete main chain atoms for residue L 279 # IMPORTANT NOTE! Not complete main chain atoms for residue E 280 # IMPORTANT NOTE! Not complete main chain atoms for residue M 281 # IMPORTANT NOTE! Not complete main chain atoms for residue A 282 # IMPORTANT NOTE! Not complete main chain atoms for residue K 283 # IMPORTANT NOTE! Not complete main chain atoms for residue F 284 # IMPORTANT NOTE! Not complete main chain atoms for residue G 285 # IMPORTANT NOTE! Not complete main chain atoms for residue F 286 # IMPORTANT NOTE! Not complete main chain atoms for residue A 287 # IMPORTANT NOTE! Not complete main chain atoms for residue S 288 # IMPORTANT NOTE! Not complete main chain atoms for residue A 289 # IMPORTANT NOTE! Not complete main chain atoms for residue L 290 # IMPORTANT NOTE! Not complete main chain atoms for residue A 291 # IMPORTANT NOTE! Not complete main chain atoms for residue A 292 # IMPORTANT NOTE! Not complete main chain atoms for residue T 293 # IMPORTANT NOTE! Not complete main chain atoms for residue R 294 # IMPORTANT NOTE! Not complete main chain atoms for residue R 295 # IMPORTANT NOTE! Not complete main chain atoms for residue K 296 # IMPORTANT NOTE! Not complete main chain atoms for residue E 297 # IMPORTANT NOTE! Not complete main chain atoms for residue K 298 # IMPORTANT NOTE! Not complete main chain atoms for residue Y 299 # IMPORTANT NOTE! Not complete main chain atoms for residue M 300 # IMPORTANT NOTE! Not complete main chain atoms for residue P 301 # Checking the TS prediction MODEL 3 (DONE) # MODEL index: 3 # Target name: T0189 # Total number of residues in target: 319 # Total number of residues in model: 275 # Total number of atoms in model: 275 # Number of atoms with 1.0 occupancy: 275 # Number of fragments in model: 1 # Number of METHOD records: 1 # No errors. # Number of Warnings: 275 ################################ # # # SUBMISSION # # # ################################ # # # BEGIN # # # ################################ PFRMAT TS TARGET T0189 AUTHOR 5035-2079-5263 METHOD CAFASP MODEL 3 PARENT 1LII_A ATOM 13 CA MET 1 141.553 33.367 14.544 1.00 1.00 ATOM 14 CA VAL 2 144.714 31.903 13.091 1.00 1.00 ATOM 15 CA LEU 3 144.070 32.066 9.353 1.00 1.00 ATOM 16 CA THR 4 141.851 34.484 7.399 1.00 1.00 ATOM 17 CA VAL 5 140.889 33.973 3.755 1.00 1.00 ATOM 18 CA THR 6 138.742 35.458 1.014 1.00 1.00 ATOM 19 CA LEU 7 137.405 33.288 -1.813 1.00 1.00 ATOM 20 CA ASN 8 134.511 32.367 -4.084 1.00 1.00 ATOM 21 CA PRO 9 132.048 30.079 -2.256 1.00 1.00 ATOM 22 CA ALA 10 130.660 27.625 -4.734 1.00 1.00 ATOM 23 CA LEU 11 128.706 24.447 -4.938 1.00 1.00 ATOM 24 CA ASP 12 130.308 21.528 -6.781 1.00 1.00 ATOM 25 CA ARG 13 128.262 19.163 -8.986 1.00 1.00 ATOM 26 CA GLU 14 130.416 16.069 -9.535 1.00 1.00 ATOM 27 CA ILE 15 129.888 13.505 -12.198 1.00 1.00 ATOM 28 CA PHE 16 131.736 10.911 -14.132 1.00 1.00 ATOM 29 CA ILE 17 131.166 11.627 -17.824 1.00 1.00 ATOM 30 CA GLU 18 132.312 10.175 -21.080 1.00 1.00 ATOM 31 CA ASP 19 134.940 11.930 -23.236 1.00 1.00 ATOM 32 CA PHE 20 132.169 12.675 -25.711 1.00 1.00 ATOM 33 CA GLN 21 130.659 15.031 -23.147 1.00 1.00 ATOM 34 CA VAL 22 133.907 16.942 -22.887 1.00 1.00 ATOM 35 CA ASN 23 134.003 17.313 -26.649 1.00 1.00 ATOM 36 CA ARG 24 130.430 18.556 -26.930 1.00 1.00 ATOM 57 CA ILE 28 122.441 18.442 -18.734 1.00 1.00 ATOM 58 CA ASN 29 124.476 16.860 -15.920 1.00 1.00 ATOM 59 CA ASP 30 121.339 15.368 -14.345 1.00 1.00 ATOM 60 CA LEU 31 121.471 12.579 -16.897 1.00 1.00 ATOM 61 CA SER 32 124.654 11.414 -15.215 1.00 1.00 ATOM 62 CA LYS 33 123.280 11.235 -11.652 1.00 1.00 ATOM 63 CA THR 34 125.758 13.713 -10.243 1.00 1.00 ATOM 64 CA GLN 35 126.457 14.279 -6.593 1.00 1.00 ATOM 65 CA MET 36 126.628 17.719 -5.005 1.00 1.00 ATOM 66 CA SER 37 128.973 19.020 -2.339 1.00 1.00 ATOM 67 CA PRO 38 130.425 22.283 -1.149 1.00 1.00 ATOM 68 CA GLY 39 133.410 23.563 -3.129 1.00 1.00 ATOM 69 CA GLY 40 135.329 26.802 -3.684 1.00 1.00 ATOM 70 CA LYS 41 139.160 26.609 -3.645 1.00 1.00 ATOM 71 CA GLY 42 139.935 28.873 -0.677 1.00 1.00 ATOM 72 CA ILE 43 136.867 27.553 1.218 1.00 1.00 ATOM 73 CA ASN 44 138.097 24.016 0.820 1.00 1.00 ATOM 74 CA VAL 45 141.523 25.060 2.178 1.00 1.00 ATOM 75 CA SER 46 140.255 26.987 5.213 1.00 1.00 ATOM 76 CA ILE 47 137.902 24.173 6.048 1.00 1.00 ATOM 77 CA ALA 48 140.933 21.864 6.514 1.00 1.00 ATOM 78 CA LEU 49 142.608 24.387 8.793 1.00 1.00 ATOM 79 CA SER 50 139.414 24.775 10.873 1.00 1.00 ATOM 80 CA LYS 51 138.933 20.997 11.124 1.00 1.00 ATOM 81 CA LEU 52 142.517 20.509 12.375 1.00 1.00 ATOM 85 CA GLY 53 135.435 27.829 16.831 1.00 1.00 ATOM 86 CA VAL 54 136.582 30.660 14.631 1.00 1.00 ATOM 87 CA PRO 55 140.080 29.162 14.243 1.00 1.00 ATOM 88 CA SER 56 139.724 30.011 10.535 1.00 1.00 ATOM 89 CA VAL 57 137.806 32.975 9.105 1.00 1.00 ATOM 90 CA ALA 58 136.395 33.449 5.613 1.00 1.00 ATOM 91 CA THR 59 134.596 36.073 3.533 1.00 1.00 ATOM 92 CA GLY 60 132.952 35.694 0.135 1.00 1.00 ATOM 93 CA PHE 61 129.648 36.361 -1.605 1.00 1.00 ATOM 94 CA VAL 62 126.757 33.903 -1.961 1.00 1.00 ATOM 95 CA GLY 63 123.415 34.383 -3.787 1.00 1.00 ATOM 96 CA GLY 64 120.088 34.729 -1.962 1.00 1.00 ATOM 97 CA TYR 65 119.092 31.157 -2.626 1.00 1.00 ATOM 99 CA MET 66 122.144 26.886 -2.528 1.00 1.00 ATOM 100 CA GLY 67 123.738 29.735 -0.625 1.00 1.00 ATOM 101 CA LYS 68 121.925 28.590 2.497 1.00 1.00 ATOM 102 CA ILE 69 123.456 25.122 2.228 1.00 1.00 ATOM 103 CA LEU 70 126.974 26.524 2.088 1.00 1.00 ATOM 104 CA VAL 71 126.288 28.846 5.003 1.00 1.00 ATOM 105 CA GLU 72 124.773 26.121 7.171 1.00 1.00 ATOM 106 CA GLU 73 127.744 23.918 6.454 1.00 1.00 ATOM 107 CA LEU 74 130.268 26.569 7.549 1.00 1.00 ATOM 108 CA ARG 75 128.341 27.215 10.771 1.00 1.00 ATOM 109 CA LYS 76 128.233 23.514 11.588 1.00 1.00 ATOM 110 CA LYS 79 131.979 23.244 11.015 1.00 1.00 ATOM 111 CA LEU 80 132.765 26.103 13.383 1.00 1.00 ATOM 112 CA ILE 81 134.283 28.395 10.799 1.00 1.00 ATOM 113 CA THR 82 133.919 32.106 11.385 1.00 1.00 ATOM 114 CA THR 83 132.299 33.694 8.329 1.00 1.00 ATOM 115 CA ASN 84 130.826 36.936 7.150 1.00 1.00 ATOM 116 CA PHE 85 129.109 36.150 3.884 1.00 1.00 ATOM 117 CA VAL 86 127.885 38.955 1.702 1.00 1.00 ATOM 118 CA TYR 87 124.588 38.100 0.061 1.00 1.00 ATOM 119 CA VAL 88 123.996 39.220 -3.485 1.00 1.00 ATOM 120 CA GLY 90 120.262 39.541 -3.981 1.00 1.00 ATOM 121 CA GLU 91 119.068 38.815 -7.485 1.00 1.00 ATOM 122 CA THR 92 122.047 36.545 -8.176 1.00 1.00 ATOM 123 CA ARG 93 122.651 32.836 -7.790 1.00 1.00 ATOM 124 CA GLU 94 125.295 31.061 -5.745 1.00 1.00 ATOM 125 CA ASN 95 128.257 30.040 -7.891 1.00 1.00 ATOM 126 CA ILE 96 128.441 26.487 -9.144 1.00 1.00 ATOM 127 CA GLU 97 131.202 24.415 -10.615 1.00 1.00 ATOM 128 CA ILE 98 130.774 21.354 -12.698 1.00 1.00 ATOM 129 CA ILE 99 133.490 18.894 -11.755 1.00 1.00 ATOM 130 CA ASP 100 133.731 16.450 -14.618 1.00 1.00 ATOM 131 CA GLU 101 135.634 13.286 -13.935 1.00 1.00 ATOM 132 CA LYS 102 136.961 11.399 -16.913 1.00 1.00 ATOM 133 CA ASN 103 139.659 8.820 -16.883 1.00 1.00 ATOM 134 CA LYS 104 141.307 9.862 -13.747 1.00 1.00 ATOM 135 CA THR 105 141.348 13.593 -14.312 1.00 1.00 ATOM 136 CA ILE 106 139.045 16.281 -13.184 1.00 1.00 ATOM 137 CA THR 107 137.937 19.146 -15.450 1.00 1.00 ATOM 138 CA ALA 108 136.375 22.225 -13.861 1.00 1.00 ATOM 139 CA ILE 109 133.816 24.519 -15.530 1.00 1.00 ATOM 140 CA ASN 110 132.493 27.281 -13.299 1.00 1.00 ATOM 141 CA PHE 111 129.768 29.852 -13.249 1.00 1.00 ATOM 142 CA PRO 112 130.648 32.459 -10.614 1.00 1.00 ATOM 143 CA GLY 113 127.242 34.074 -10.216 1.00 1.00 ATOM 144 CA PRO 114 127.089 36.046 -6.960 1.00 1.00 ATOM 145 CA ASP 115 130.835 35.503 -6.270 1.00 1.00 ATOM 146 CA VAL 116 131.616 38.220 -8.768 1.00 1.00 ATOM 147 CA THR 117 129.938 40.910 -6.595 1.00 1.00 ATOM 148 CA ASP 118 132.091 40.331 -3.587 1.00 1.00 ATOM 149 CA MET 119 133.519 43.510 -2.007 1.00 1.00 ATOM 150 CA ASP 120 135.429 43.374 1.322 1.00 1.00 ATOM 151 CA VAL 121 133.542 45.229 4.052 1.00 1.00 ATOM 152 CA ASN 122 135.255 48.221 5.664 1.00 1.00 ATOM 153 CA HIS 123 135.583 46.483 9.015 1.00 1.00 ATOM 154 CA LYS 129 137.042 43.218 7.727 1.00 1.00 ATOM 155 CA MET 130 140.211 43.969 9.759 1.00 1.00 ATOM 156 CA THR 131 138.103 43.764 12.922 1.00 1.00 ATOM 157 CA LEU 132 136.573 40.422 12.026 1.00 1.00 ATOM 158 CA SER 133 140.041 39.021 11.282 1.00 1.00 ATOM 159 CA LYS 134 141.730 40.686 14.269 1.00 1.00 ATOM 160 CA VAL 135 144.369 38.390 15.714 1.00 1.00 ATOM 161 CA ASP 136 145.038 36.409 12.536 1.00 1.00 ATOM 162 CA CYS 137 148.643 36.267 11.387 1.00 1.00 ATOM 163 CA VAL 138 148.172 34.269 8.225 1.00 1.00 ATOM 164 CA VAL 139 146.155 35.840 5.340 1.00 1.00 ATOM 165 CA ILE 140 145.289 33.823 2.259 1.00 1.00 ATOM 166 CA SER 141 143.764 34.631 -1.117 1.00 1.00 ATOM 167 CA GLY 142 143.396 32.645 -4.316 1.00 1.00 ATOM 168 CA SER 143 144.032 34.220 -7.727 1.00 1.00 ATOM 169 CA ILE 144 140.482 33.061 -8.582 1.00 1.00 ATOM 170 CA PRO 145 139.263 36.036 -6.478 1.00 1.00 ATOM 171 CA PRO 146 140.736 38.439 -9.035 1.00 1.00 ATOM 172 CA GLY 147 137.817 37.884 -11.395 1.00 1.00 ATOM 173 CA VAL 148 135.436 39.799 -9.129 1.00 1.00 ATOM 174 CA ASN 149 138.044 42.489 -8.606 1.00 1.00 ATOM 175 CA GLU 150 141.715 42.591 -7.734 1.00 1.00 ATOM 176 CA GLY 151 141.028 45.219 -5.082 1.00 1.00 ATOM 177 CA ILE 152 139.977 42.600 -2.552 1.00 1.00 ATOM 178 CA CYS 153 143.188 40.647 -2.571 1.00 1.00 ATOM 179 CA ASN 154 145.202 43.892 -2.798 1.00 1.00 ATOM 180 CA GLU 155 143.577 45.192 0.331 1.00 1.00 ATOM 181 CA LEU 156 144.285 42.012 2.200 1.00 1.00 ATOM 182 CA VAL 157 147.919 41.971 1.168 1.00 1.00 ATOM 183 CA ARG 158 148.257 45.637 2.000 1.00 1.00 ATOM 184 CA LEU 159 146.987 45.098 5.493 1.00 1.00 ATOM 185 CA ALA 160 149.159 42.042 6.182 1.00 1.00 ATOM 186 CA ARG 161 152.232 43.883 4.974 1.00 1.00 ATOM 187 CA GLU 162 151.926 46.566 7.637 1.00 1.00 ATOM 188 CA ARG 163 151.605 43.975 10.362 1.00 1.00 ATOM 190 CA GLY 164 154.757 38.794 12.183 1.00 1.00 ATOM 191 CA VAL 165 151.924 38.531 9.639 1.00 1.00 ATOM 192 CA PHE 166 152.271 36.905 6.229 1.00 1.00 ATOM 193 CA VAL 167 150.282 37.104 3.021 1.00 1.00 ATOM 194 CA PHE 168 149.926 33.859 1.027 1.00 1.00 ATOM 195 CA VAL 169 148.621 33.491 -2.511 1.00 1.00 ATOM 196 CA GLU 170 147.619 30.625 -4.788 1.00 1.00 ATOM 197 CA GLN 171 148.094 30.949 -8.590 1.00 1.00 ATOM 198 CA THR 172 144.808 28.940 -8.834 1.00 1.00 ATOM 199 CA PRO 173 144.774 28.235 -12.586 1.00 1.00 ATOM 200 CA ARG 174 146.557 29.134 -15.824 1.00 1.00 ATOM 201 CA LEU 175 143.718 31.434 -16.833 1.00 1.00 ATOM 202 CA LEU 176 144.286 33.623 -13.799 1.00 1.00 ATOM 203 CA GLU 177 148.006 33.902 -14.526 1.00 1.00 ATOM 204 CA ARG 178 147.361 34.974 -18.083 1.00 1.00 ATOM 210 CA ILE 179 149.349 39.874 -9.954 1.00 1.00 ATOM 211 CA TYR 180 152.561 41.841 -10.355 1.00 1.00 ATOM 212 CA GLU 181 151.599 44.322 -7.686 1.00 1.00 ATOM 213 CA GLY 182 150.301 41.493 -5.519 1.00 1.00 ATOM 214 CA PRO 183 153.457 39.332 -5.781 1.00 1.00 ATOM 215 CA GLU 184 155.571 42.134 -4.316 1.00 1.00 ATOM 216 CA PHE 185 153.552 41.827 -1.101 1.00 1.00 ATOM 217 CA PRO 186 153.428 38.039 -1.079 1.00 1.00 ATOM 218 CA ASN 187 155.348 35.950 1.434 1.00 1.00 ATOM 219 CA VAL 188 154.302 32.456 0.297 1.00 1.00 ATOM 220 CA VAL 189 153.237 31.593 -3.229 1.00 1.00 ATOM 221 CA LYS 190 151.610 28.316 -4.039 1.00 1.00 ATOM 222 CA PRO 191 150.799 26.784 -7.403 1.00 1.00 ATOM 223 CA ASP 192 151.219 23.690 -9.546 1.00 1.00 ATOM 224 CA ARG 194 153.780 23.130 -12.313 1.00 1.00 ATOM 225 CA GLY 195 151.327 24.195 -15.006 1.00 1.00 ATOM 226 CA ASN 196 150.544 27.520 -13.306 1.00 1.00 ATOM 227 CA HIS 197 154.275 28.379 -12.711 1.00 1.00 ATOM 228 CA ALA 198 155.073 27.506 -16.353 1.00 1.00 ATOM 229 CA SER 199 152.580 30.183 -17.474 1.00 1.00 ATOM 230 CA PHE 200 153.899 32.481 -14.797 1.00 1.00 ATOM 231 CA LEU 201 157.412 31.988 -16.195 1.00 1.00 ATOM 232 CA GLY 202 156.284 32.810 -19.741 1.00 1.00 ATOM 233 CA VAL 203 154.052 35.777 -18.763 1.00 1.00 ATOM 234 CA ASP 204 157.011 37.107 -16.884 1.00 1.00 ATOM 235 CA LEU 205 160.663 36.639 -17.703 1.00 1.00 ATOM 251 CA LYS 206 159.025 38.217 -8.582 1.00 1.00 ATOM 252 CA THR 207 158.405 38.177 -4.836 1.00 1.00 ATOM 253 CA PHE 208 161.889 39.465 -4.040 1.00 1.00 ATOM 254 CA ASP 209 162.777 42.748 -5.796 1.00 1.00 ATOM 273 CA GLN 223 159.825 34.702 0.852 1.00 1.00 ATOM 274 CA VAL 224 159.001 31.191 -0.245 1.00 1.00 ATOM 275 CA SER 225 157.593 29.523 -3.358 1.00 1.00 ATOM 276 CA VAL 226 155.908 26.100 -3.179 1.00 1.00 ATOM 277 CA VAL 227 155.312 24.186 -6.392 1.00 1.00 ATOM 278 CA SER 228 153.172 21.055 -6.387 1.00 1.00 ATOM 279 CA TYR 229 153.125 18.584 -9.227 1.00 1.00 ATOM 280 CA GLU 230 150.835 15.584 -8.951 1.00 1.00 ATOM 281 CA VAL 231 152.710 12.482 -7.887 1.00 1.00 ATOM 282 CA LYS 232 156.147 14.146 -8.480 1.00 1.00 ATOM 283 CA ASN 233 158.170 15.580 -5.573 1.00 1.00 ATOM 284 CA ASP 234 157.088 18.921 -4.256 1.00 1.00 ATOM 285 CA ILE 235 159.580 21.711 -4.808 1.00 1.00 ATOM 286 CA VAL 236 159.951 24.616 -2.401 1.00 1.00 ATOM 287 CA ALA 237 162.415 27.478 -2.791 1.00 1.00 ATOM 288 CA THR 238 163.020 30.032 -0.075 1.00 1.00 ATOM 289 CA ARG 239 165.147 33.145 0.109 1.00 1.00 ATOM 292 CA GLU 240 171.222 36.962 3.825 1.00 1.00 ATOM 293 CA GLY 241 170.060 36.272 0.297 1.00 1.00 ATOM 299 CA VAL 242 162.679 18.575 -3.080 1.00 1.00 ATOM 300 CA TRP 243 160.304 16.418 -0.998 1.00 1.00 ATOM 301 CA LEU 244 158.958 13.143 -2.292 1.00 1.00 ATOM 302 CA ILE 245 155.273 12.380 -2.252 1.00 1.00 ATOM 303 CA ARG 246 154.290 8.979 -0.865 1.00 1.00 ATOM 304 CA SER 247 153.060 6.659 -3.579 1.00 1.00 ATOM 305 CA LYS 248 149.346 6.066 -4.000 1.00 1.00 ATOM 306 CA GLU 249 148.258 3.221 -6.288 1.00 1.00 ATOM 307 CA GLU 250 146.171 4.505 -9.157 1.00 1.00 ATOM 308 CA ILE 251 143.349 2.057 -8.498 1.00 1.00 ATOM 309 CA ASP 252 142.959 3.651 -5.093 1.00 1.00 ATOM 310 CA THR 253 142.398 7.124 -6.464 1.00 1.00 ATOM 311 CA SER 254 138.740 8.269 -6.623 1.00 1.00 ATOM 312 CA HIS 255 139.232 11.754 -8.100 1.00 1.00 ATOM 313 CA LEU 256 141.951 14.425 -7.675 1.00 1.00 ATOM 314 CA LEU 257 139.520 17.304 -7.310 1.00 1.00 ATOM 315 CA GLY 258 140.694 19.468 -4.395 1.00 1.00 ATOM 316 CA ALA 259 144.118 17.812 -4.060 1.00 1.00 ATOM 317 CA GLY 260 145.915 21.182 -4.214 1.00 1.00 ATOM 318 CA ASP 261 143.406 22.855 -1.911 1.00 1.00 ATOM 319 CA ALA 262 143.919 20.086 0.679 1.00 1.00 ATOM 320 CA TYR 263 147.698 20.419 0.340 1.00 1.00 ATOM 321 CA VAL 264 147.526 24.185 0.963 1.00 1.00 ATOM 322 CA ALA 265 145.223 23.649 3.933 1.00 1.00 ATOM 323 CA GLY 266 147.561 21.132 5.609 1.00 1.00 ATOM 324 CA MET 267 150.527 23.380 4.825 1.00 1.00 ATOM 325 CA VAL 268 148.886 26.478 6.392 1.00 1.00 ATOM 326 CA TYR 269 147.764 24.539 9.455 1.00 1.00 ATOM 327 CA TYR 270 151.298 23.295 10.071 1.00 1.00 ATOM 328 CA PHE 271 152.788 26.691 9.388 1.00 1.00 ATOM 329 CA LYS 273 150.314 27.944 12.045 1.00 1.00 ATOM 330 CA HIS 274 151.895 25.509 14.508 1.00 1.00 ATOM 331 CA GLY 275 155.414 26.721 13.728 1.00 1.00 ATOM 332 CA ALA 276 156.551 23.569 11.935 1.00 1.00 ATOM 333 CA ASN 277 159.399 23.754 9.406 1.00 1.00 ATOM 334 CA PHE 278 158.981 24.058 5.615 1.00 1.00 ATOM 335 CA LEU 279 159.650 20.344 5.056 1.00 1.00 ATOM 336 CA GLU 280 157.182 19.536 7.821 1.00 1.00 ATOM 337 CA MET 281 154.684 21.845 6.215 1.00 1.00 ATOM 338 CA ALA 282 154.992 20.057 2.976 1.00 1.00 ATOM 339 CA LYS 283 154.587 16.611 4.600 1.00 1.00 ATOM 340 CA PHE 284 151.374 17.718 6.281 1.00 1.00 ATOM 341 CA GLY 285 150.048 19.135 3.019 1.00 1.00 ATOM 342 CA PHE 286 150.898 15.880 1.233 1.00 1.00 ATOM 343 CA ALA 287 149.122 13.819 3.859 1.00 1.00 ATOM 344 CA SER 288 145.954 15.942 3.640 1.00 1.00 ATOM 345 CA ALA 289 146.014 15.750 -0.176 1.00 1.00 ATOM 346 CA LEU 290 146.485 11.996 -0.176 1.00 1.00 ATOM 347 CA ALA 291 143.375 11.603 1.904 1.00 1.00 ATOM 348 CA ALA 292 141.301 13.876 -0.343 1.00 1.00 ATOM 349 CA THR 293 142.296 12.055 -3.530 1.00 1.00 ATOM 350 CA ARG 294 140.842 8.875 -2.081 1.00 1.00 ATOM 351 CA ARG 295 137.389 10.472 -1.851 1.00 1.00 ATOM 352 CA LYS 296 134.731 12.016 -4.082 1.00 1.00 ATOM 353 CA GLU 297 135.256 15.725 -4.611 1.00 1.00 ATOM 354 CA LYS 298 136.597 17.725 -1.645 1.00 1.00 ATOM 355 CA TYR 299 136.117 15.491 1.391 1.00 1.00 ATOM 356 CA MET 300 136.956 15.983 5.049 1.00 1.00 ATOM 357 CA PRO 301 138.430 13.171 7.182 1.00 1.00 TER END ################################ # # # END # # # ################################ From mailer@bialko.llnl.gov Thu Aug 22 13:42:18 2002 Date: Thu, 22 Aug 2002 13:42:13 -0700 (PDT) From: Automatic Reply To: karplus@soe.ucsc.edu Subject: T0189 TS samt02.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 22 13:14:33 PDT 2002 by Adam Zemla # # The PIN number of your submission is: PIN_289788_31442 # (PIN number is not an ACCESSION CODE) # Thank you for your submission. Your prediction has been accepted with an ACCESSION CODE: T0189TS189_4 Current information on models submitted in prediction T0189TS189 MODEL_INDEX PIN CODE DATE E-mail T0189TS189_4 PIN_289788_31442 5035-2079-5263 08/22/02 13:14:33 casp5@bialko.llnl.gov T0189TS189_3 PIN_280436_31437 5035-2079-5263 08/22/02 13:13:00 casp5@bialko.llnl.gov T0189TS189_2 PIN_256335_31432 5035-2079-5263 08/22/02 13:10:51 casp5@bialko.llnl.gov T0189TS189_1 PIN_246301_31430 5035-2079-5263 08/22/02 13:09:44 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 T0189 MODEL_INDEX PIN CODE DATE E-mail T0189TS189_1 PIN_246301_31430 5035-2079-5263 08/22/02 13:09:44 casp5@bialko.llnl.gov T0189TS189_2 PIN_256335_31432 5035-2079-5263 08/22/02 13:10:51 casp5@bialko.llnl.gov T0189TS189_3 PIN_280436_31437 5035-2079-5263 08/22/02 13:13:00 casp5@bialko.llnl.gov T0189TS189_4 PIN_289788_31442 5035-2079-5263 08/22/02 13:14:33 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 T0189 AUTHOR 5035-2079-5263 # Reading MODEL 4 PARENT 1JXH_A # Loading PARENT structure: 1jxh (chain: A) # Number of residues in PARENT structure: 248 # Reading prediction format TS (DONE) # Checking the TS prediction MODEL 4 # IMPORTANT NOTE! Not complete main chain atoms for residue V 54 # !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! # # 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 55 # IMPORTANT NOTE! Not complete main chain atoms for residue S 56 # IMPORTANT NOTE! Not complete main chain atoms for residue V 57 # IMPORTANT NOTE! Not complete main chain atoms for residue A 58 # IMPORTANT NOTE! Not complete main chain atoms for residue T 59 # IMPORTANT NOTE! Not complete main chain atoms for residue G 60 # IMPORTANT NOTE! Not complete main chain atoms for residue F 61 # IMPORTANT NOTE! Not complete main chain atoms for residue V 62 # IMPORTANT NOTE! Not complete main chain atoms for residue G 63 # IMPORTANT NOTE! Not complete main chain atoms for residue G 64 # IMPORTANT NOTE! Not complete main chain atoms for residue Y 65 # IMPORTANT NOTE! Not complete main chain atoms for residue M 66 # IMPORTANT NOTE! Not complete main chain atoms for residue G 67 # IMPORTANT NOTE! Not complete main chain atoms for residue K 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 V 71 # IMPORTANT NOTE! Not complete main chain atoms for residue E 72 # IMPORTANT NOTE! Not complete main chain atoms for residue E 73 # IMPORTANT NOTE! Not complete main chain atoms for residue L 74 # IMPORTANT NOTE! Not complete main chain atoms for residue R 75 # IMPORTANT NOTE! Not complete main chain atoms for residue K 76 # IMPORTANT NOTE! Not complete main chain atoms for residue I 77 # IMPORTANT NOTE! Not complete main chain atoms for residue S 78 # IMPORTANT NOTE! Not complete main chain atoms for residue K 79 # IMPORTANT NOTE! Not complete main chain atoms for residue L 80 # IMPORTANT NOTE! Not complete main chain atoms for residue I 81 # IMPORTANT NOTE! Not complete main chain atoms for residue T 82 # IMPORTANT NOTE! Not complete main chain atoms for residue T 83 # IMPORTANT NOTE! Not complete main chain atoms for residue N 84 # IMPORTANT NOTE! Not complete main chain atoms for residue F 85 # IMPORTANT NOTE! Not complete main chain atoms for residue V 86 # IMPORTANT NOTE! Not complete main chain atoms for residue Y 87 # IMPORTANT NOTE! Not complete main chain atoms for residue V 88 # IMPORTANT NOTE! Not complete main chain atoms for residue I 96 # IMPORTANT NOTE! Not complete main chain atoms for residue E 97 # IMPORTANT NOTE! Not complete main chain atoms for residue I 98 # IMPORTANT NOTE! Not complete main chain atoms for residue I 99 # IMPORTANT NOTE! Not complete main chain atoms for residue D 100 # IMPORTANT NOTE! Not complete main chain atoms for residue E 101 # IMPORTANT NOTE! Not complete main chain atoms for residue K 102 # IMPORTANT NOTE! Not complete main chain atoms for residue N 103 # IMPORTANT NOTE! Not complete main chain atoms for residue K 104 # IMPORTANT NOTE! Not complete main chain atoms for residue T 105 # IMPORTANT NOTE! Not complete main chain atoms for residue I 106 # IMPORTANT NOTE! Not complete main chain atoms for residue T 107 # IMPORTANT NOTE! Not complete main chain atoms for residue A 108 # IMPORTANT NOTE! Not complete main chain atoms for residue I 109 # IMPORTANT NOTE! Not complete main chain atoms for residue N 110 # IMPORTANT NOTE! Not complete main chain atoms for residue F 111 # IMPORTANT NOTE! Not complete main chain atoms for residue P 112 # IMPORTANT NOTE! Not complete main chain atoms for residue G 113 # IMPORTANT NOTE! Not complete main chain atoms for residue P 114 # IMPORTANT NOTE! Not complete main chain atoms for residue D 115 # IMPORTANT NOTE! Not complete main chain atoms for residue V 116 # IMPORTANT NOTE! Not complete main chain atoms for residue T 117 # IMPORTANT NOTE! Not complete main chain atoms for residue D 118 # IMPORTANT NOTE! Not complete main chain atoms for residue M 119 # IMPORTANT NOTE! Not complete main chain atoms for residue D 120 # IMPORTANT NOTE! Not complete main chain atoms for residue V 121 # IMPORTANT NOTE! Not complete main chain atoms for residue N 122 # IMPORTANT NOTE! Not complete main chain atoms for residue H 123 # IMPORTANT NOTE! Not complete main chain atoms for residue F 124 # IMPORTANT NOTE! Not complete main chain atoms for residue L 125 # IMPORTANT NOTE! Not complete main chain atoms for residue R 126 # IMPORTANT NOTE! Not complete main chain atoms for residue R 127 # IMPORTANT NOTE! Not complete main chain atoms for residue Y 128 # IMPORTANT NOTE! Not complete main chain atoms for residue K 134 # IMPORTANT NOTE! Not complete main chain atoms for residue V 135 # IMPORTANT NOTE! Not complete main chain atoms for residue D 136 # IMPORTANT NOTE! Not complete main chain atoms for residue C 137 # IMPORTANT NOTE! Not complete main chain atoms for residue V 138 # IMPORTANT NOTE! Not complete main chain atoms for residue V 139 # IMPORTANT NOTE! Not complete main chain atoms for residue I 140 # IMPORTANT NOTE! Not complete main chain atoms for residue S 141 # IMPORTANT NOTE! Not complete main chain atoms for residue P 146 # IMPORTANT NOTE! Not complete main chain atoms for residue G 147 # IMPORTANT NOTE! Not complete main chain atoms for residue V 148 # IMPORTANT NOTE! Not complete main chain atoms for residue N 149 # IMPORTANT NOTE! Not complete main chain atoms for residue E 150 # IMPORTANT NOTE! Not complete main chain atoms for residue G 151 # IMPORTANT NOTE! Not complete main chain atoms for residue I 152 # IMPORTANT NOTE! Not complete main chain atoms for residue C 153 # IMPORTANT NOTE! Not complete main chain atoms for residue N 154 # IMPORTANT NOTE! Not complete main chain atoms for residue E 155 # IMPORTANT NOTE! Not complete main chain atoms for residue L 156 # IMPORTANT NOTE! Not complete main chain atoms for residue V 157 # IMPORTANT NOTE! Not complete main chain atoms for residue R 158 # IMPORTANT NOTE! Not complete main chain atoms for residue L 159 # IMPORTANT NOTE! Not complete main chain atoms for residue A 160 # IMPORTANT NOTE! Not complete main chain atoms for residue R 161 # IMPORTANT NOTE! Not complete main chain atoms for residue E 162 # IMPORTANT NOTE! Not complete main chain atoms for residue R 163 # IMPORTANT NOTE! Not complete main chain atoms for residue G 164 # IMPORTANT NOTE! Not complete main chain atoms for residue V 165 # IMPORTANT NOTE! Not complete main chain atoms for residue F 166 # IMPORTANT NOTE! Not complete main chain atoms for residue V 167 # IMPORTANT NOTE! Not complete main chain atoms for residue F 168 # IMPORTANT NOTE! Not complete main chain atoms for residue V 169 # IMPORTANT NOTE! Not complete main chain atoms for residue E 170 # IMPORTANT NOTE! Not complete main chain atoms for residue Q 171 # IMPORTANT NOTE! Not complete main chain atoms for residue L 176 # IMPORTANT NOTE! Not complete main chain atoms for residue E 177 # IMPORTANT NOTE! Not complete main chain atoms for residue R 178 # IMPORTANT NOTE! Not complete main chain atoms for residue I 179 # IMPORTANT NOTE! Not complete main chain atoms for residue Y 180 # IMPORTANT NOTE! Not complete main chain atoms for residue E 181 # IMPORTANT NOTE! Not complete main chain atoms for residue G 182 # IMPORTANT NOTE! Not complete main chain atoms for residue P 183 # IMPORTANT NOTE! Not complete main chain atoms for residue E 184 # IMPORTANT NOTE! Not complete main chain atoms for residue F 185 # IMPORTANT NOTE! Not complete main chain atoms for residue P 186 # IMPORTANT NOTE! Not complete main chain atoms for residue N 187 # IMPORTANT NOTE! Not complete main chain atoms for residue V 188 # IMPORTANT NOTE! Not complete main chain atoms for residue V 189 # IMPORTANT NOTE! Not complete main chain atoms for residue K 190 # IMPORTANT NOTE! Not complete main chain atoms for residue P 191 # IMPORTANT NOTE! Not complete main chain atoms for residue D 192 # IMPORTANT NOTE! Not complete main chain atoms for residue R 194 # IMPORTANT NOTE! Not complete main chain atoms for residue G 195 # IMPORTANT NOTE! Not complete main chain atoms for residue N 196 # IMPORTANT NOTE! Not complete main chain atoms for residue H 197 # IMPORTANT NOTE! Not complete main chain atoms for residue A 198 # IMPORTANT NOTE! Not complete main chain atoms for residue S 199 # IMPORTANT NOTE! Not complete main chain atoms for residue F 200 # IMPORTANT NOTE! Not complete main chain atoms for residue L 201 # IMPORTANT NOTE! Not complete main chain atoms for residue G 202 # IMPORTANT NOTE! Not complete main chain atoms for residue V 203 # IMPORTANT NOTE! Not complete main chain atoms for residue D 204 # IMPORTANT NOTE! Not complete main chain atoms for residue L 205 # IMPORTANT NOTE! Not complete main chain atoms for residue K 206 # IMPORTANT NOTE! Not complete main chain atoms for residue T 207 # IMPORTANT NOTE! Not complete main chain atoms for residue F 208 # IMPORTANT NOTE! Not complete main chain atoms for residue D 209 # IMPORTANT NOTE! Not complete main chain atoms for residue D 210 # IMPORTANT NOTE! Not complete main chain atoms for residue Y 211 # IMPORTANT NOTE! Not complete main chain atoms for residue V 212 # IMPORTANT NOTE! Not complete main chain atoms for residue K 213 # IMPORTANT NOTE! Not complete main chain atoms for residue L 214 # IMPORTANT NOTE! Not complete main chain atoms for residue A 215 # IMPORTANT NOTE! Not complete main chain atoms for residue E 216 # IMPORTANT NOTE! Not complete main chain atoms for residue K 217 # IMPORTANT NOTE! Not complete main chain atoms for residue L 218 # IMPORTANT NOTE! Not complete main chain atoms for residue A 219 # IMPORTANT NOTE! Not complete main chain atoms for residue E 220 # IMPORTANT NOTE! Not complete main chain atoms for residue K 221 # IMPORTANT NOTE! Not complete main chain atoms for residue S 222 # IMPORTANT NOTE! Not complete main chain atoms for residue Q 223 # IMPORTANT NOTE! Not complete main chain atoms for residue V 224 # IMPORTANT NOTE! Not complete main chain atoms for residue S 225 # IMPORTANT NOTE! Not complete main chain atoms for residue V 226 # IMPORTANT NOTE! Not complete main chain atoms for residue V 227 # IMPORTANT NOTE! Not complete main chain atoms for residue S 228 # IMPORTANT NOTE! Not complete main chain atoms for residue Y 229 # IMPORTANT NOTE! Not complete main chain atoms for residue D 234 # IMPORTANT NOTE! Not complete main chain atoms for residue I 235 # IMPORTANT NOTE! Not complete main chain atoms for residue V 236 # IMPORTANT NOTE! Not complete main chain atoms for residue A 237 # IMPORTANT NOTE! Not complete main chain atoms for residue T 238 # IMPORTANT NOTE! Not complete main chain atoms for residue R 239 # IMPORTANT NOTE! Not complete main chain atoms for residue E 240 # IMPORTANT NOTE! Not complete main chain atoms for residue G 241 # IMPORTANT NOTE! Not complete main chain atoms for residue V 242 # IMPORTANT NOTE! Not complete main chain atoms for residue W 243 # IMPORTANT NOTE! Not complete main chain atoms for residue L 244 # IMPORTANT NOTE! Not complete main chain atoms for residue I 245 # IMPORTANT NOTE! Not complete main chain atoms for residue E 250 # IMPORTANT NOTE! Not complete main chain atoms for residue I 251 # IMPORTANT NOTE! Not complete main chain atoms for residue D 252 # IMPORTANT NOTE! Not complete main chain atoms for residue T 253 # IMPORTANT NOTE! Not complete main chain atoms for residue S 254 # IMPORTANT NOTE! Not complete main chain atoms for residue H 255 # IMPORTANT NOTE! Not complete main chain atoms for residue L 256 # IMPORTANT NOTE! Not complete main chain atoms for residue L 257 # IMPORTANT NOTE! Not complete main chain atoms for residue G 258 # IMPORTANT NOTE! Not complete main chain atoms for residue A 259 # IMPORTANT NOTE! Not complete main chain atoms for residue G 260 # IMPORTANT NOTE! Not complete main chain atoms for residue D 261 # IMPORTANT NOTE! Not complete main chain atoms for residue A 262 # IMPORTANT NOTE! Not complete main chain atoms for residue Y 263 # IMPORTANT NOTE! Not complete main chain atoms for residue V 264 # IMPORTANT NOTE! Not complete main chain atoms for residue A 265 # IMPORTANT NOTE! Not complete main chain atoms for residue G 266 # IMPORTANT NOTE! Not complete main chain atoms for residue M 267 # IMPORTANT NOTE! Not complete main chain atoms for residue V 268 # IMPORTANT NOTE! Not complete main chain atoms for residue Y 269 # IMPORTANT NOTE! Not complete main chain atoms for residue Y 270 # IMPORTANT NOTE! Not complete main chain atoms for residue F 271 # IMPORTANT NOTE! Not complete main chain atoms for residue K 273 # IMPORTANT NOTE! Not complete main chain atoms for residue H 274 # IMPORTANT NOTE! Not complete main chain atoms for residue G 275 # IMPORTANT NOTE! Not complete main chain atoms for residue A 276 # IMPORTANT NOTE! Not complete main chain atoms for residue N 277 # IMPORTANT NOTE! Not complete main chain atoms for residue F 278 # IMPORTANT NOTE! Not complete main chain atoms for residue L 279 # IMPORTANT NOTE! Not complete main chain atoms for residue E 280 # IMPORTANT NOTE! Not complete main chain atoms for residue M 281 # IMPORTANT NOTE! Not complete main chain atoms for residue A 282 # IMPORTANT NOTE! Not complete main chain atoms for residue K 283 # IMPORTANT NOTE! Not complete main chain atoms for residue F 284 # IMPORTANT NOTE! Not complete main chain atoms for residue G 285 # IMPORTANT NOTE! Not complete main chain atoms for residue F 286 # IMPORTANT NOTE! Not complete main chain atoms for residue A 287 # IMPORTANT NOTE! Not complete main chain atoms for residue S 288 # IMPORTANT NOTE! Not complete main chain atoms for residue A 289 # IMPORTANT NOTE! Not complete main chain atoms for residue L 290 # IMPORTANT NOTE! Not complete main chain atoms for residue A 291 # IMPORTANT NOTE! Not complete main chain atoms for residue A 292 # IMPORTANT NOTE! Not complete main chain atoms for residue T 293 # IMPORTANT NOTE! Not complete main chain atoms for residue R 294 # IMPORTANT NOTE! Not complete main chain atoms for residue R 295 # IMPORTANT NOTE! Not complete main chain atoms for residue K 296 # IMPORTANT NOTE! Not complete main chain atoms for residue E 297 # IMPORTANT NOTE! Not complete main chain atoms for residue K 298 # IMPORTANT NOTE! Not complete main chain atoms for residue Y 299 # Checking the TS prediction MODEL 4 (DONE) # MODEL index: 4 # Target name: T0189 # Total number of residues in target: 319 # Total number of residues in model: 216 # Total number of atoms in model: 216 # Number of atoms with 1.0 occupancy: 216 # Number of fragments in model: 1 # Number of METHOD records: 1 # No errors. # Number of Warnings: 216 ################################ # # # SUBMISSION # # # ################################ # # # BEGIN # # # ################################ PFRMAT TS TARGET T0189 AUTHOR 5035-2079-5263 METHOD CAFASP MODEL 4 PARENT 1JXH_A ATOM 2 CA VAL 54 47.292 36.766 86.116 1.00 1.00 ATOM 3 CA PRO 55 44.300 35.522 84.137 1.00 1.00 ATOM 4 CA SER 56 41.452 38.007 83.890 1.00 1.00 ATOM 5 CA VAL 57 38.020 37.275 82.475 1.00 1.00 ATOM 6 CA ALA 58 36.108 40.253 81.085 1.00 1.00 ATOM 7 CA THR 59 32.431 40.407 80.276 1.00 1.00 ATOM 8 CA GLY 60 30.567 42.720 77.952 1.00 1.00 ATOM 9 CA PHE 61 26.800 43.206 78.179 1.00 1.00 ATOM 10 CA VAL 62 25.822 45.037 75.019 1.00 1.00 ATOM 11 CA GLY 63 24.363 45.167 71.521 1.00 1.00 ATOM 12 CA GLY 64 25.879 43.888 68.284 1.00 1.00 ATOM 13 CA TYR 65 27.485 45.287 65.144 1.00 1.00 ATOM 16 CA MET 66 32.538 44.225 63.595 1.00 1.00 ATOM 17 CA GLY 67 33.503 47.763 64.555 1.00 1.00 ATOM 18 CA LYS 68 31.246 48.459 67.540 1.00 1.00 ATOM 19 CA ILE 69 29.054 46.574 70.018 1.00 1.00 ATOM 20 CA LEU 70 30.178 43.316 71.629 1.00 1.00 ATOM 21 CA VAL 71 32.306 42.779 68.521 1.00 1.00 ATOM 22 CA GLU 72 34.396 45.809 69.423 1.00 1.00 ATOM 23 CA GLU 73 34.277 44.997 73.155 1.00 1.00 ATOM 24 CA LEU 74 35.496 41.439 72.551 1.00 1.00 ATOM 25 CA ARG 75 38.291 42.562 70.195 1.00 1.00 ATOM 26 CA LYS 76 39.426 45.134 72.744 1.00 1.00 ATOM 27 CA ILE 77 39.388 42.584 75.573 1.00 1.00 ATOM 28 CA SER 78 41.419 40.218 73.375 1.00 1.00 ATOM 29 CA LYS 79 43.933 42.883 72.333 1.00 1.00 ATOM 30 CA LEU 80 44.478 43.829 75.965 1.00 1.00 ATOM 31 CA ILE 81 45.109 40.387 77.434 1.00 1.00 ATOM 32 CA THR 82 41.702 39.393 78.799 1.00 1.00 ATOM 33 CA THR 83 39.513 36.352 78.096 1.00 1.00 ATOM 34 CA ASN 84 36.213 37.678 76.765 1.00 1.00 ATOM 35 CA PHE 85 32.613 36.755 77.571 1.00 1.00 ATOM 36 CA VAL 86 29.539 38.488 76.138 1.00 1.00 ATOM 37 CA TYR 87 25.837 38.776 76.927 1.00 1.00 ATOM 38 CA VAL 88 23.796 40.172 74.044 1.00 1.00 ATOM 39 CA ILE 96 21.089 42.699 74.961 1.00 1.00 ATOM 40 CA GLU 97 19.906 43.484 71.452 1.00 1.00 ATOM 41 CA ILE 98 20.729 42.601 67.876 1.00 1.00 ATOM 42 CA ILE 99 21.148 45.210 65.190 1.00 1.00 ATOM 43 CA ASP 100 21.711 45.110 61.450 1.00 1.00 ATOM 44 CA GLU 101 24.421 47.726 61.615 1.00 1.00 ATOM 45 CA LYS 102 26.799 49.162 59.107 1.00 1.00 ATOM 46 CA ASN 103 29.796 51.423 58.557 1.00 1.00 ATOM 47 CA LYS 104 27.182 53.671 56.904 1.00 1.00 ATOM 48 CA THR 105 24.743 53.520 59.809 1.00 1.00 ATOM 49 CA ILE 106 21.979 51.457 61.404 1.00 1.00 ATOM 50 CA THR 107 19.620 49.602 59.090 1.00 1.00 ATOM 51 CA ALA 108 17.383 48.042 61.754 1.00 1.00 ATOM 52 CA ILE 109 17.183 46.864 65.356 1.00 1.00 ATOM 53 CA ASN 110 15.946 43.474 66.524 1.00 1.00 ATOM 54 CA PHE 111 14.945 43.286 70.178 1.00 1.00 ATOM 55 CA PRO 112 15.601 40.369 72.497 1.00 1.00 ATOM 56 CA GLY 113 13.290 39.306 75.336 1.00 1.00 ATOM 57 CA PRO 114 14.603 40.639 78.664 1.00 1.00 ATOM 58 CA ASP 115 14.136 37.094 79.975 1.00 1.00 ATOM 59 CA VAL 116 16.703 35.704 77.534 1.00 1.00 ATOM 60 CA THR 117 19.137 38.465 78.492 1.00 1.00 ATOM 61 CA ASP 118 18.680 37.272 82.078 1.00 1.00 ATOM 62 CA MET 119 19.145 33.681 80.924 1.00 1.00 ATOM 63 CA ASP 120 22.391 34.741 79.193 1.00 1.00 ATOM 64 CA VAL 121 23.528 36.530 82.352 1.00 1.00 ATOM 65 CA ASN 122 22.858 33.370 84.343 1.00 1.00 ATOM 66 CA HIS 123 24.735 31.085 81.949 1.00 1.00 ATOM 67 CA PHE 124 27.786 33.280 82.446 1.00 1.00 ATOM 68 CA LEU 125 27.720 34.157 86.161 1.00 1.00 ATOM 69 CA ARG 126 26.806 30.630 87.251 1.00 1.00 ATOM 70 CA ARG 127 29.905 29.255 85.539 1.00 1.00 ATOM 71 CA TYR 128 32.580 31.827 84.730 1.00 1.00 ATOM 72 CA LYS 134 34.359 34.020 87.275 1.00 1.00 ATOM 73 CA VAL 135 34.053 37.583 85.933 1.00 1.00 ATOM 74 CA ASP 136 36.799 40.036 86.988 1.00 1.00 ATOM 75 CA CYS 137 35.675 43.108 84.988 1.00 1.00 ATOM 76 CA VAL 138 32.536 44.109 83.151 1.00 1.00 ATOM 77 CA VAL 139 31.660 46.654 80.477 1.00 1.00 ATOM 78 CA ILE 140 28.062 47.629 79.775 1.00 1.00 ATOM 79 CA SER 141 26.834 49.111 76.512 1.00 1.00 ATOM 80 CA PRO 146 23.401 49.175 74.890 1.00 1.00 ATOM 81 CA GLY 147 20.687 48.305 77.426 1.00 1.00 ATOM 82 CA VAL 148 17.695 49.227 75.226 1.00 1.00 ATOM 83 CA ASN 149 14.806 49.032 77.689 1.00 1.00 ATOM 84 CA GLU 150 13.662 49.075 81.315 1.00 1.00 ATOM 85 CA GLY 151 13.356 45.319 81.749 1.00 1.00 ATOM 86 CA ILE 152 16.902 44.810 80.442 1.00 1.00 ATOM 87 CA CYS 153 18.299 47.464 82.803 1.00 1.00 ATOM 88 CA ASN 154 16.476 45.830 85.708 1.00 1.00 ATOM 89 CA GLU 155 17.633 42.329 84.740 1.00 1.00 ATOM 90 CA LEU 156 21.267 43.486 84.513 1.00 1.00 ATOM 91 CA VAL 157 21.199 45.482 87.753 1.00 1.00 ATOM 92 CA ARG 158 19.651 42.518 89.546 1.00 1.00 ATOM 93 CA LEU 159 22.335 40.047 88.397 1.00 1.00 ATOM 94 CA ALA 160 25.108 42.565 89.086 1.00 1.00 ATOM 95 CA ARG 161 23.850 42.871 92.661 1.00 1.00 ATOM 96 CA GLU 162 23.303 39.149 93.169 1.00 1.00 ATOM 97 CA ARG 163 26.820 38.217 92.049 1.00 1.00 ATOM 98 CA GLY 164 28.583 41.210 93.647 1.00 1.00 ATOM 99 CA VAL 165 30.093 42.175 90.316 1.00 1.00 ATOM 100 CA PHE 166 33.028 44.552 90.630 1.00 1.00 ATOM 102 CA VAL 167 31.731 47.673 86.324 1.00 1.00 ATOM 103 CA PHE 168 32.338 50.181 83.540 1.00 1.00 ATOM 104 CA VAL 169 29.098 51.648 82.244 1.00 1.00 ATOM 105 CA GLU 170 29.213 53.333 78.858 1.00 1.00 ATOM 106 CA GLN 171 26.258 55.616 78.221 1.00 1.00 ATOM 116 CA LEU 176 17.944 55.995 72.944 1.00 1.00 ATOM 117 CA GLU 177 16.145 55.049 76.152 1.00 1.00 ATOM 118 CA ARG 178 12.644 55.802 77.400 1.00 1.00 ATOM 126 CA ILE 179 19.878 55.947 87.677 1.00 1.00 ATOM 127 CA TYR 180 18.051 54.211 90.535 1.00 1.00 ATOM 128 CA GLU 181 18.904 50.533 90.040 1.00 1.00 ATOM 129 CA GLY 182 22.118 50.461 87.992 1.00 1.00 ATOM 130 CA PRO 183 24.189 53.529 88.937 1.00 1.00 ATOM 131 CA GLU 184 24.746 52.332 92.537 1.00 1.00 ATOM 132 CA PHE 185 26.502 49.332 90.998 1.00 1.00 ATOM 133 CA PRO 186 28.932 50.917 88.547 1.00 1.00 ATOM 134 CA ASN 187 32.597 51.495 89.313 1.00 1.00 ATOM 135 CA VAL 188 33.027 53.896 86.405 1.00 1.00 ATOM 136 CA VAL 189 30.556 55.631 84.119 1.00 1.00 ATOM 137 CA LYS 190 31.788 57.238 80.878 1.00 1.00 ATOM 138 CA PRO 191 29.285 59.782 79.492 1.00 1.00 ATOM 139 CA ASP 192 29.882 62.821 77.285 1.00 1.00 ATOM 140 CA ARG 194 28.223 66.168 78.087 1.00 1.00 ATOM 141 CA GLY 195 24.833 65.462 76.425 1.00 1.00 ATOM 142 CA ASN 196 24.565 62.065 78.120 1.00 1.00 ATOM 143 CA HIS 197 25.543 63.374 81.554 1.00 1.00 ATOM 144 CA ALA 198 22.828 66.036 81.431 1.00 1.00 ATOM 145 CA SER 199 20.303 63.412 80.359 1.00 1.00 ATOM 146 CA PHE 200 21.279 61.103 83.232 1.00 1.00 ATOM 147 CA LEU 201 20.917 64.003 85.658 1.00 1.00 ATOM 148 CA GLY 202 17.853 65.418 83.915 1.00 1.00 ATOM 149 CA VAL 203 19.746 68.717 83.872 1.00 1.00 ATOM 150 CA ASP 204 20.678 71.384 81.304 1.00 1.00 ATOM 151 CA LEU 205 23.688 70.775 79.056 1.00 1.00 ATOM 153 CA LYS 206 27.643 75.511 79.741 1.00 1.00 ATOM 154 CA THR 207 30.929 75.963 81.611 1.00 1.00 ATOM 155 CA PHE 208 33.704 73.991 83.301 1.00 1.00 ATOM 156 CA ASP 209 32.182 74.572 86.737 1.00 1.00 ATOM 157 CA ASP 210 28.792 73.203 85.713 1.00 1.00 ATOM 158 CA TYR 211 30.585 70.252 84.125 1.00 1.00 ATOM 159 CA VAL 212 32.520 69.577 87.340 1.00 1.00 ATOM 160 CA LYS 213 29.276 69.860 89.324 1.00 1.00 ATOM 161 CA LEU 214 27.639 67.186 87.160 1.00 1.00 ATOM 162 CA ALA 215 30.598 64.853 87.552 1.00 1.00 ATOM 163 CA GLU 216 30.344 65.192 91.334 1.00 1.00 ATOM 164 CA LYS 217 26.563 64.774 91.184 1.00 1.00 ATOM 165 CA LEU 218 26.964 61.426 89.386 1.00 1.00 ATOM 166 CA ALA 219 29.342 60.222 92.105 1.00 1.00 ATOM 167 CA GLU 220 26.784 61.070 94.791 1.00 1.00 ATOM 168 CA LYS 221 24.347 58.957 92.778 1.00 1.00 ATOM 169 CA SER 222 26.395 55.850 93.507 1.00 1.00 ATOM 171 CA GLN 223 32.501 55.025 92.284 1.00 1.00 ATOM 172 CA VAL 224 34.085 57.160 89.567 1.00 1.00 ATOM 173 CA SER 225 33.098 59.251 86.560 1.00 1.00 ATOM 174 CA VAL 226 34.932 59.975 83.313 1.00 1.00 ATOM 175 CA VAL 227 33.260 63.019 81.760 1.00 1.00 ATOM 176 CA SER 228 34.138 63.094 78.069 1.00 1.00 ATOM 177 CA TYR 229 34.497 66.617 76.708 1.00 1.00 ATOM 187 CA ASP 234 38.296 64.545 79.668 1.00 1.00 ATOM 188 CA ILE 235 37.917 64.766 83.439 1.00 1.00 ATOM 189 CA VAL 236 38.089 61.842 85.859 1.00 1.00 ATOM 190 CA ALA 237 36.081 62.130 89.081 1.00 1.00 ATOM 191 CA THR 238 36.743 60.197 92.283 1.00 1.00 ATOM 192 CA ARG 239 36.061 60.797 95.981 1.00 1.00 ATOM 193 CA GLU 240 39.654 62.056 96.077 1.00 1.00 ATOM 194 CA GLY 241 39.174 64.780 93.485 1.00 1.00 ATOM 195 CA VAL 242 39.406 65.506 89.766 1.00 1.00 ATOM 196 CA TRP 243 42.018 64.762 87.106 1.00 1.00 ATOM 197 CA LEU 244 42.307 66.202 83.600 1.00 1.00 ATOM 198 CA ILE 245 43.198 64.218 80.474 1.00 1.00 ATOM 202 CA GLU 250 44.556 64.168 68.992 1.00 1.00 ATOM 203 CA ILE 251 42.108 62.559 66.549 1.00 1.00 ATOM 204 CA ASP 252 43.442 62.841 62.987 1.00 1.00 ATOM 205 CA THR 253 41.253 60.264 61.250 1.00 1.00 ATOM 206 CA SER 254 37.639 60.128 60.098 1.00 1.00 ATOM 207 CA HIS 255 37.309 56.412 60.841 1.00 1.00 ATOM 208 CA LEU 256 36.096 56.720 64.416 1.00 1.00 ATOM 209 CA LEU 257 33.242 54.186 64.320 1.00 1.00 ATOM 210 CA GLY 258 33.026 52.380 67.657 1.00 1.00 ATOM 211 CA ALA 259 35.399 54.672 69.553 1.00 1.00 ATOM 212 CA GLY 260 33.034 54.953 72.515 1.00 1.00 ATOM 213 CA ASP 261 32.491 51.197 72.780 1.00 1.00 ATOM 214 CA ALA 262 36.215 50.595 72.460 1.00 1.00 ATOM 215 CA TYR 263 37.296 53.082 75.118 1.00 1.00 ATOM 216 CA VAL 264 34.868 51.699 77.704 1.00 1.00 ATOM 217 CA ALA 265 35.886 48.133 76.837 1.00 1.00 ATOM 218 CA GLY 266 39.562 49.115 77.187 1.00 1.00 ATOM 219 CA MET 267 38.946 50.760 80.575 1.00 1.00 ATOM 220 CA VAL 268 37.241 47.568 81.744 1.00 1.00 ATOM 221 CA TYR 269 39.964 45.210 80.494 1.00 1.00 ATOM 222 CA TYR 270 42.802 47.331 81.917 1.00 1.00 ATOM 223 CA PHE 271 41.318 48.230 85.313 1.00 1.00 ATOM 224 CA LYS 273 42.486 44.995 87.026 1.00 1.00 ATOM 225 CA HIS 274 46.058 45.610 85.858 1.00 1.00 ATOM 226 CA GLY 275 46.310 49.014 87.536 1.00 1.00 ATOM 227 CA ALA 276 46.401 50.654 90.952 1.00 1.00 ATOM 228 CA ASN 277 43.778 53.319 90.297 1.00 1.00 ATOM 229 CA PHE 278 41.368 54.618 87.660 1.00 1.00 ATOM 230 CA LEU 279 43.768 57.434 86.871 1.00 1.00 ATOM 231 CA GLU 280 46.441 55.003 85.715 1.00 1.00 ATOM 232 CA MET 281 44.032 52.758 83.820 1.00 1.00 ATOM 233 CA ALA 282 42.412 55.800 82.184 1.00 1.00 ATOM 234 CA LYS 283 45.871 56.925 81.124 1.00 1.00 ATOM 235 CA PHE 284 46.881 53.599 79.583 1.00 1.00 ATOM 236 CA GLY 285 43.443 53.113 77.993 1.00 1.00 ATOM 237 CA PHE 286 43.596 56.441 76.166 1.00 1.00 ATOM 238 CA ALA 287 47.170 55.854 74.978 1.00 1.00 ATOM 239 CA SER 288 46.106 52.497 73.535 1.00 1.00 ATOM 240 CA ALA 289 42.987 53.979 71.904 1.00 1.00 ATOM 241 CA LEU 290 44.964 56.784 70.220 1.00 1.00 ATOM 242 CA ALA 291 47.216 54.094 68.739 1.00 1.00 ATOM 243 CA ALA 292 44.160 52.203 67.484 1.00 1.00 ATOM 244 CA THR 293 42.796 55.343 65.853 1.00 1.00 ATOM 245 CA ARG 294 46.195 56.150 64.359 1.00 1.00 ATOM 246 CA ARG 295 45.979 52.878 62.423 1.00 1.00 ATOM 247 CA LYS 296 42.291 53.076 61.525 1.00 1.00 ATOM 248 CA GLU 297 43.103 54.143 57.965 1.00 1.00 ATOM 249 CA LYS 298 45.197 51.044 57.245 1.00 1.00 ATOM 250 CA TYR 299 42.047 48.896 57.429 1.00 1.00 TER END ################################ # # # END # # # ################################