From mailer@bialko.llnl.gov Fri Jul 19 15:56:21 2002 Date: Fri, 19 Jul 2002 15:56:12 -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 Jul 19 15:29:17 PDT 2002 by Adam Zemla # # The PIN number of your submission is: PIN_410634_12787 # (PIN number is not an ACCESSION CODE) # Thank you for your submission. Your prediction has been accepted with an ACCESSION CODE: T0158SS389_1 Current information on models submitted in prediction T0158SS389 MODEL_INDEX PIN CODE DATE E-mail T0158SS389_1 PIN_410634_12787 1549-8716-6404 07/19/02 15:29:17 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 T0158 MODEL_INDEX PIN CODE DATE E-mail T0158SS389_1 PIN_410634_12787 1549-8716-6404 07/19/02 15:29:17 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 T0158 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 T0158 AUTHOR 1549-8716-6404 METHOD CAFASP METHOD samt02_dssp_ehl METHOD This file is the result of combining several RDB files, specifically METHOD T0158.t2k.dssp-ebghstl.rdb (weight 1.53986) METHOD T0158.t2k.stride-ebghtl.rdb (weight 1.24869) METHOD T0158.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 T0158.t2k.dssp-ebghstl.rdb METHOD ============================================ METHOD TARGET T0158 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 T0158.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 235 METHOD METHOD ============================================ METHOD Comments from T0158.t2k.stride-ebghtl.rdb METHOD ============================================ METHOD TARGET T0158 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 T0158.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 235 METHOD METHOD ============================================ METHOD Comments from T0158.t2k.str.rdb METHOD ============================================ METHOD TARGET T0158 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 T0158.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 235 METHOD METHOD ============================================ MODEL 1 M C 0.94 K C 0.52 P E 0.62 E E 0.69 N E 0.64 K E 0.61 L E 0.49 P C 0.64 V C 0.83 L C 0.87 D C 0.86 L C 0.75 I C 0.77 S C 0.78 A H 0.60 E H 0.74 M H 0.81 K H 0.82 T H 0.80 V H 0.78 V H 0.72 N H 0.56 T C 0.60 L C 0.76 Q C 0.77 P C 0.76 D C 0.76 L C 0.79 P C 0.81 P C 0.79 W C 0.76 P C 0.75 A C 0.75 T C 0.74 G C 0.78 T C 0.81 I H 0.57 A H 0.59 E H 0.61 Q H 0.54 R H 0.57 Q H 0.65 Y H 0.68 Y H 0.67 T H 0.65 L H 0.61 E H 0.55 R C 0.50 R C 0.58 F C 0.67 W C 0.74 N C 0.81 A C 0.82 G C 0.84 A C 0.83 P C 0.78 E C 0.74 M C 0.66 A C 0.50 T E 0.59 R E 0.66 A E 0.69 Y E 0.70 M E 0.70 V E 0.67 P E 0.51 T C 0.69 K C 0.83 Y C 0.82 G C 0.86 Q C 0.81 V C 0.50 E E 0.77 T E 0.93 R E 0.96 L E 0.95 F E 0.93 C E 0.78 P C 0.64 Q C 0.87 P C 0.90 D C 0.92 S C 0.94 P C 0.92 A C 0.77 T E 0.94 L E 0.98 F E 0.98 Y E 0.98 L E 0.86 H C 0.60 G C 0.83 G C 0.72 G C 0.53 F H 0.49 I H 0.42 L C 0.51 G C 0.82 N C 0.88 L H 0.58 D H 0.58 T H 0.62 H H 0.58 D H 0.71 R H 0.91 I H 0.95 M H 0.97 R H 0.97 L H 0.97 L H 0.98 A H 0.97 S H 0.96 Y H 0.92 S C 0.51 Q C 0.98 C C 0.92 T E 0.71 V E 0.97 I E 0.98 G E 0.96 I E 0.77 D C 0.57 Y C 0.78 T C 0.77 L C 0.80 S C 0.92 P C 0.90 E C 0.87 A C 0.87 R C 0.88 F C 0.89 P C 0.67 Q H 0.57 A H 0.74 I H 0.94 E H 0.96 E H 0.97 I H 0.98 V H 0.98 A H 0.98 A H 0.98 C H 0.98 C H 0.98 Y H 0.97 F H 0.97 H H 0.95 Q H 0.89 Q H 0.84 A H 0.85 E H 0.82 D H 0.77 Y C 0.53 Q C 0.93 I C 0.89 N C 0.90 M C 0.58 S C 0.67 R C 0.52 I E 0.90 G E 0.96 F E 0.97 A E 0.87 G C 0.61 D C 0.75 S C 0.65 A H 0.75 G H 0.90 A H 0.96 M H 0.97 L H 0.98 A H 0.98 L H 0.98 A H 0.98 S H 0.97 A H 0.96 L H 0.93 W H 0.88 L H 0.81 R H 0.75 D H 0.62 K C 0.59 Q C 0.85 I C 0.86 D C 0.85 C C 0.86 G C 0.87 K C 0.78 V C 0.64 A E 0.58 G E 0.85 V E 0.94 L E 0.96 L E 0.93 W E 0.80 Y C 0.54 G C 0.67 L C 0.65 Y C 0.65 G C 0.76 L C 0.65 R C 0.65 D C 0.69 S C 0.78 V C 0.81 T C 0.58 R C 0.48 R H 0.67 L H 0.66 L H 0.60 G H 0.49 G C 0.58 V C 0.67 W C 0.79 D C 0.73 G C 0.68 L C 0.77 T C 0.85 Q H 0.92 Q H 0.95 D H 0.96 L H 0.97 Q H 0.96 M H 0.96 Y H 0.95 E H 0.95 E H 0.93 A H 0.87 Y H 0.72 L C 0.66 S C 0.85 N C 0.85 D C 0.83 A C 0.81 D C 0.83 R C 0.73 E C 0.75 S C 0.83 P C 0.72 Y C 0.70 Y C 0.63 C C 0.80 L C 0.62 F C 0.55 N C 0.63 N C 0.65 D C 0.55 L C 0.58 T C 0.58 R C 0.79 E C 0.87 V C 0.91 P C 0.95 P C 0.68 C E 0.86 F E 0.96 I E 0.97 A E 0.96 G E 0.86 A C 0.59 E C 0.82 F C 0.86 D C 0.88 P C 0.74 L C 0.67 L H 0.53 D H 0.76 D H 0.83 S H 0.93 R H 0.97 L H 0.97 L H 0.97 Y H 0.98 Q H 0.97 T H 0.97 L H 0.97 A H 0.96 A H 0.87 H C 0.61 Q C 0.98 Q C 0.96 P C 0.61 C E 0.78 E E 0.93 F E 0.95 K E 0.95 L E 0.85 Y C 0.57 P C 0.93 G C 0.96 T C 0.73 L C 0.50 H E 0.58 A E 0.53 F E 0.44 L E 0.37 H C 0.40 Y C 0.64 S C 0.66 R C 0.65 M C 0.62 M C 0.69 K H 0.82 T H 0.90 A H 0.95 D H 0.96 E H 0.96 A H 0.97 L H 0.97 R H 0.97 D H 0.97 G H 0.97 A H 0.97 Q H 0.97 F H 0.96 F H 0.95 T H 0.91 A H 0.69 Q C 0.55 L C 0.98 END ################################ # # # END # # # ################################ From mailer@bialko.llnl.gov Wed Aug 7 05:11:18 2002 Date: Wed, 7 Aug 2002 05:11:12 -0700 (PDT) From: Automatic Reply To: karplus@soe.ucsc.edu Subject: T0158 TS samt02.pdb 1 X-SpamBouncer: 1.4 (10/07/01) X-SBNote: From Admin X-SBNote: FROM_DAEMON/Listserv X-SBPass: Oversize-Leantagged X-SBPass: No Freemail Filtering X-SBClass: Admin # # Protein Structure Prediction Center, LLNL, Livermore, CA # Verification system Wed Aug 7 04:43:38 PDT 2002 by Adam Zemla # # The PIN number of your submission is: PIN_574226_19359 # (PIN number is not an ACCESSION CODE) # Thank you for your submission. Your prediction has been accepted with an ACCESSION CODE: T0158TS189_1 Current information on models submitted in prediction T0158TS189 MODEL_INDEX PIN CODE DATE E-mail T0158TS189_1 PIN_574226_19359 5035-2079-5263 08/07/02 04:43:38 casp5@bialko.llnl.gov T0158TS189_2 PIN_502991_19336 5035-2079-5263 08/07/02 04:36:50 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 T0158 MODEL_INDEX PIN CODE DATE E-mail T0158TS189_1 PIN_574226_19359 5035-2079-5263 08/07/02 04:43:38 casp5@bialko.llnl.gov T0158TS189_2 PIN_502991_19336 5035-2079-5263 08/07/02 04:36:50 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 T0158 AUTHOR 5035-2079-5263 # Reading MODEL 1 PARENT 1JJI_A # Loading PARENT structure: 1jji (chain: A) # Number of residues in PARENT structure: 311 # Reading prediction format TS (DONE) # Checking the TS prediction MODEL 1 # IMPORTANT NOTE! Not complete main chain atoms for residue K 6 # !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! # # 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 7 # IMPORTANT NOTE! Not complete main chain atoms for residue P 8 # IMPORTANT NOTE! Not complete main chain atoms for residue V 9 # IMPORTANT NOTE! Not complete main chain atoms for residue L 10 # IMPORTANT NOTE! Not complete main chain atoms for residue D 11 # IMPORTANT NOTE! Not complete main chain atoms for residue L 12 # IMPORTANT NOTE! Not complete main chain atoms for residue I 13 # IMPORTANT NOTE! Not complete main chain atoms for residue S 14 # IMPORTANT NOTE! Not complete main chain atoms for residue A 15 # IMPORTANT NOTE! Not complete main chain atoms for residue E 16 # IMPORTANT NOTE! Not complete main chain atoms for residue M 17 # IMPORTANT NOTE! Not complete main chain atoms for residue K 18 # IMPORTANT NOTE! Not complete main chain atoms for residue T 19 # IMPORTANT NOTE! Not complete main chain atoms for residue V 20 # IMPORTANT NOTE! Not complete main chain atoms for residue V 21 # IMPORTANT NOTE! Not complete main chain atoms for residue N 22 # IMPORTANT NOTE! Not complete main chain atoms for residue T 23 # IMPORTANT NOTE! Not complete main chain atoms for residue L 24 # IMPORTANT NOTE! Not complete main chain atoms for residue Q 25 # IMPORTANT NOTE! Not complete main chain atoms for residue P 26 # IMPORTANT NOTE! Not complete main chain atoms for residue D 27 # IMPORTANT NOTE! Not complete main chain atoms for residue L 28 # IMPORTANT NOTE! Not complete main chain atoms for residue P 29 # IMPORTANT NOTE! Not complete main chain atoms for residue P 30 # IMPORTANT NOTE! Not complete main chain atoms for residue W 31 # IMPORTANT NOTE! Not complete main chain atoms for residue P 32 # IMPORTANT NOTE! Not complete main chain atoms for residue A 33 # IMPORTANT NOTE! Not complete main chain atoms for residue T 34 # IMPORTANT NOTE! Not complete main chain atoms for residue G 35 # IMPORTANT NOTE! Not complete main chain atoms for residue T 36 # IMPORTANT NOTE! Not complete main chain atoms for residue I 37 # IMPORTANT NOTE! Not complete main chain atoms for residue A 38 # IMPORTANT NOTE! Not complete main chain atoms for residue E 39 # IMPORTANT NOTE! Not complete main chain atoms for residue Q 40 # IMPORTANT NOTE! Not complete main chain atoms for residue R 41 # IMPORTANT NOTE! Not complete main chain atoms for residue Q 42 # IMPORTANT NOTE! Not complete main chain atoms for residue Y 43 # IMPORTANT NOTE! Not complete main chain atoms for residue Y 44 # IMPORTANT NOTE! Not complete main chain atoms for residue T 45 # IMPORTANT NOTE! Not complete main chain atoms for residue L 46 # IMPORTANT NOTE! Not complete main chain atoms for residue E 47 # IMPORTANT NOTE! Not complete main chain atoms for residue R 48 # IMPORTANT NOTE! Not complete main chain atoms for residue R 49 # IMPORTANT NOTE! Not complete main chain atoms for residue F 50 # IMPORTANT NOTE! Not complete main chain atoms for residue W 51 # IMPORTANT NOTE! Not complete main chain atoms for residue N 52 # IMPORTANT NOTE! Not complete main chain atoms for residue A 53 # IMPORTANT NOTE! Not complete main chain atoms for residue G 54 # IMPORTANT NOTE! Not complete main chain atoms for residue A 55 # IMPORTANT NOTE! Not complete main chain atoms for residue P 56 # IMPORTANT NOTE! Not complete main chain atoms for residue E 57 # IMPORTANT NOTE! Not complete main chain atoms for residue M 58 # IMPORTANT NOTE! Not complete main chain atoms for residue A 59 # IMPORTANT NOTE! Not complete main chain atoms for residue T 60 # IMPORTANT NOTE! Not complete main chain atoms for residue R 61 # IMPORTANT NOTE! Not complete main chain atoms for residue A 62 # IMPORTANT NOTE! Not complete main chain atoms for residue Y 63 # IMPORTANT NOTE! Not complete main chain atoms for residue M 64 # IMPORTANT NOTE! Not complete main chain atoms for residue V 65 # IMPORTANT NOTE! Not complete main chain atoms for residue P 66 # IMPORTANT NOTE! Not complete main chain atoms for residue T 67 # IMPORTANT NOTE! Not complete main chain atoms for residue K 68 # IMPORTANT NOTE! Not complete main chain atoms for residue Y 69 # IMPORTANT NOTE! Not complete main chain atoms for residue G 70 # IMPORTANT NOTE! Not complete main chain atoms for residue Q 71 # IMPORTANT NOTE! Not complete main chain atoms for residue V 72 # IMPORTANT NOTE! Not complete main chain atoms for residue E 73 # IMPORTANT NOTE! Not complete main chain atoms for residue T 74 # IMPORTANT NOTE! Not complete main chain atoms for residue R 75 # IMPORTANT NOTE! Not complete main chain atoms for residue L 76 # IMPORTANT NOTE! Not complete main chain atoms for residue F 77 # IMPORTANT NOTE! Not complete main chain atoms for residue C 78 # IMPORTANT NOTE! Not complete main chain atoms for residue P 79 # IMPORTANT NOTE! Not complete main chain atoms for residue Q 80 # IMPORTANT NOTE! Not complete main chain atoms for residue P 81 # IMPORTANT NOTE! Not complete main chain atoms for residue S 83 # IMPORTANT NOTE! Not complete main chain atoms for residue P 84 # IMPORTANT NOTE! Not complete main chain atoms for residue A 85 # IMPORTANT NOTE! Not complete main chain atoms for residue T 86 # IMPORTANT NOTE! Not complete main chain atoms for residue L 87 # IMPORTANT NOTE! Not complete main chain atoms for residue F 88 # IMPORTANT NOTE! Not complete main chain atoms for residue Y 89 # IMPORTANT NOTE! Not complete main chain atoms for residue L 90 # IMPORTANT NOTE! Not complete main chain atoms for residue H 91 # IMPORTANT NOTE! Not complete main chain atoms for residue G 92 # IMPORTANT NOTE! Not complete main chain atoms for residue G 93 # IMPORTANT NOTE! Not complete main chain atoms for residue G 94 # IMPORTANT NOTE! Not complete main chain atoms for residue F 95 # IMPORTANT NOTE! Not complete main chain atoms for residue I 96 # IMPORTANT NOTE! Not complete main chain atoms for residue L 97 # IMPORTANT NOTE! Not complete main chain atoms for residue G 98 # IMPORTANT NOTE! Not complete main chain atoms for residue N 99 # IMPORTANT NOTE! Not complete main chain atoms for residue L 100 # IMPORTANT NOTE! Not complete main chain atoms for residue D 101 # IMPORTANT NOTE! Not complete main chain atoms for residue T 102 # IMPORTANT NOTE! Not complete main chain atoms for residue H 103 # IMPORTANT NOTE! Not complete main chain atoms for residue D 104 # IMPORTANT NOTE! Not complete main chain atoms for residue R 105 # IMPORTANT NOTE! Not complete main chain atoms for residue I 106 # IMPORTANT NOTE! Not complete main chain atoms for residue M 107 # IMPORTANT NOTE! Not complete main chain atoms for residue R 108 # IMPORTANT NOTE! Not complete main chain atoms for residue L 109 # IMPORTANT NOTE! Not complete main chain atoms for residue L 110 # IMPORTANT NOTE! Not complete main chain atoms for residue A 111 # IMPORTANT NOTE! Not complete main chain atoms for residue S 112 # IMPORTANT NOTE! Not complete main chain atoms for residue Y 113 # IMPORTANT NOTE! Not complete main chain atoms for residue S 114 # IMPORTANT NOTE! Not complete main chain atoms for residue Q 115 # IMPORTANT NOTE! Not complete main chain atoms for residue C 116 # IMPORTANT NOTE! Not complete main chain atoms for residue T 117 # IMPORTANT NOTE! Not complete main chain atoms for residue V 118 # IMPORTANT NOTE! Not complete main chain atoms for residue I 119 # IMPORTANT NOTE! Not complete main chain atoms for residue G 120 # IMPORTANT NOTE! Not complete main chain atoms for residue I 121 # IMPORTANT NOTE! Not complete main chain atoms for residue D 122 # IMPORTANT NOTE! Not complete main chain atoms for residue Y 123 # IMPORTANT NOTE! Not complete main chain atoms for residue T 124 # IMPORTANT NOTE! Not complete main chain atoms for residue L 125 # IMPORTANT NOTE! Not complete main chain atoms for residue S 126 # IMPORTANT NOTE! Not complete main chain atoms for residue P 127 # IMPORTANT NOTE! Not complete main chain atoms for residue E 128 # IMPORTANT NOTE! Not complete main chain atoms for residue A 129 # IMPORTANT NOTE! Not complete main chain atoms for residue R 130 # IMPORTANT NOTE! Not complete main chain atoms for residue F 131 # IMPORTANT NOTE! Not complete main chain atoms for residue P 132 # IMPORTANT NOTE! Not complete main chain atoms for residue Q 133 # IMPORTANT NOTE! Not complete main chain atoms for residue A 134 # IMPORTANT NOTE! Not complete main chain atoms for residue I 135 # IMPORTANT NOTE! Not complete main chain atoms for residue E 136 # IMPORTANT NOTE! Not complete main chain atoms for residue E 137 # IMPORTANT NOTE! Not complete main chain atoms for residue I 138 # IMPORTANT NOTE! Not complete main chain atoms for residue V 139 # IMPORTANT NOTE! Not complete main chain atoms for residue A 140 # IMPORTANT NOTE! Not complete main chain atoms for residue A 141 # IMPORTANT NOTE! Not complete main chain atoms for residue C 142 # IMPORTANT NOTE! Not complete main chain atoms for residue C 143 # IMPORTANT NOTE! Not complete main chain atoms for residue Y 144 # IMPORTANT NOTE! Not complete main chain atoms for residue F 145 # IMPORTANT NOTE! Not complete main chain atoms for residue H 146 # IMPORTANT NOTE! Not complete main chain atoms for residue Q 147 # IMPORTANT NOTE! Not complete main chain atoms for residue Q 148 # IMPORTANT NOTE! Not complete main chain atoms for residue A 149 # IMPORTANT NOTE! Not complete main chain atoms for residue E 150 # IMPORTANT NOTE! Not complete main chain atoms for residue D 151 # IMPORTANT NOTE! Not complete main chain atoms for residue Y 152 # IMPORTANT NOTE! Not complete main chain atoms for residue Q 153 # IMPORTANT NOTE! Not complete main chain atoms for residue I 154 # IMPORTANT NOTE! Not complete main chain atoms for residue N 155 # IMPORTANT NOTE! Not complete main chain atoms for residue M 156 # IMPORTANT NOTE! Not complete main chain atoms for residue S 157 # IMPORTANT NOTE! Not complete main chain atoms for residue R 158 # IMPORTANT NOTE! Not complete main chain atoms for residue I 159 # IMPORTANT NOTE! Not complete main chain atoms for residue G 160 # IMPORTANT NOTE! Not complete main chain atoms for residue F 161 # IMPORTANT NOTE! Not complete main chain atoms for residue A 162 # IMPORTANT NOTE! Not complete main chain atoms for residue G 163 # IMPORTANT NOTE! Not complete main chain atoms for residue D 164 # IMPORTANT NOTE! Not complete main chain atoms for residue S 165 # IMPORTANT NOTE! Not complete main chain atoms for residue A 166 # IMPORTANT NOTE! Not complete main chain atoms for residue G 167 # IMPORTANT NOTE! Not complete main chain atoms for residue A 168 # IMPORTANT NOTE! Not complete main chain atoms for residue M 169 # IMPORTANT NOTE! Not complete main chain atoms for residue L 170 # IMPORTANT NOTE! Not complete main chain atoms for residue A 171 # IMPORTANT NOTE! Not complete main chain atoms for residue L 172 # IMPORTANT NOTE! Not complete main chain atoms for residue A 173 # IMPORTANT NOTE! Not complete main chain atoms for residue S 174 # IMPORTANT NOTE! Not complete main chain atoms for residue A 175 # IMPORTANT NOTE! Not complete main chain atoms for residue L 176 # IMPORTANT NOTE! Not complete main chain atoms for residue W 177 # IMPORTANT NOTE! Not complete main chain atoms for residue L 178 # IMPORTANT NOTE! Not complete main chain atoms for residue R 179 # IMPORTANT NOTE! Not complete main chain atoms for residue D 180 # IMPORTANT NOTE! Not complete main chain atoms for residue K 181 # IMPORTANT NOTE! Not complete main chain atoms for residue Q 182 # IMPORTANT NOTE! Not complete main chain atoms for residue I 183 # IMPORTANT NOTE! Not complete main chain atoms for residue G 186 # IMPORTANT NOTE! Not complete main chain atoms for residue K 187 # IMPORTANT NOTE! Not complete main chain atoms for residue V 188 # IMPORTANT NOTE! Not complete main chain atoms for residue A 189 # IMPORTANT NOTE! Not complete main chain atoms for residue G 190 # IMPORTANT NOTE! Not complete main chain atoms for residue V 191 # IMPORTANT NOTE! Not complete main chain atoms for residue L 192 # IMPORTANT NOTE! Not complete main chain atoms for residue L 193 # IMPORTANT NOTE! Not complete main chain atoms for residue W 194 # IMPORTANT NOTE! Not complete main chain atoms for residue Y 195 # IMPORTANT NOTE! Not complete main chain atoms for residue G 196 # IMPORTANT NOTE! Not complete main chain atoms for residue L 197 # IMPORTANT NOTE! Not complete main chain atoms for residue Y 198 # IMPORTANT NOTE! Not complete main chain atoms for residue G 199 # IMPORTANT NOTE! Not complete main chain atoms for residue L 200 # IMPORTANT NOTE! Not complete main chain atoms for residue R 201 # IMPORTANT NOTE! Not complete main chain atoms for residue D 202 # IMPORTANT NOTE! Not complete main chain atoms for residue S 203 # IMPORTANT NOTE! Not complete main chain atoms for residue V 204 # IMPORTANT NOTE! Not complete main chain atoms for residue T 205 # IMPORTANT NOTE! Not complete main chain atoms for residue R 206 # IMPORTANT NOTE! Not complete main chain atoms for residue R 207 # IMPORTANT NOTE! Not complete main chain atoms for residue L 208 # IMPORTANT NOTE! Not complete main chain atoms for residue L 209 # IMPORTANT NOTE! Not complete main chain atoms for residue G 210 # IMPORTANT NOTE! Not complete main chain atoms for residue G 211 # IMPORTANT NOTE! Not complete main chain atoms for residue V 212 # IMPORTANT NOTE! Not complete main chain atoms for residue W 213 # IMPORTANT NOTE! Not complete main chain atoms for residue D 214 # IMPORTANT NOTE! Not complete main chain atoms for residue G 215 # IMPORTANT NOTE! Not complete main chain atoms for residue L 216 # IMPORTANT NOTE! Not complete main chain atoms for residue T 217 # IMPORTANT NOTE! Not complete main chain atoms for residue Q 218 # IMPORTANT NOTE! Not complete main chain atoms for residue Q 219 # IMPORTANT NOTE! Not complete main chain atoms for residue D 220 # IMPORTANT NOTE! Not complete main chain atoms for residue L 221 # IMPORTANT NOTE! Not complete main chain atoms for residue Q 222 # IMPORTANT NOTE! Not complete main chain atoms for residue M 223 # IMPORTANT NOTE! Not complete main chain atoms for residue Y 224 # IMPORTANT NOTE! Not complete main chain atoms for residue E 225 # IMPORTANT NOTE! Not complete main chain atoms for residue E 226 # IMPORTANT NOTE! Not complete main chain atoms for residue A 227 # IMPORTANT NOTE! Not complete main chain atoms for residue Y 228 # IMPORTANT NOTE! Not complete main chain atoms for residue L 229 # IMPORTANT NOTE! Not complete main chain atoms for residue S 230 # IMPORTANT NOTE! Not complete main chain atoms for residue N 231 # IMPORTANT NOTE! Not complete main chain atoms for residue D 232 # IMPORTANT NOTE! Not complete main chain atoms for residue A 233 # IMPORTANT NOTE! Not complete main chain atoms for residue D 234 # IMPORTANT NOTE! Not complete main chain atoms for residue R 235 # IMPORTANT NOTE! Not complete main chain atoms for residue E 236 # IMPORTANT NOTE! Not complete main chain atoms for residue S 237 # IMPORTANT NOTE! Not complete main chain atoms for residue P 238 # IMPORTANT NOTE! Not complete main chain atoms for residue Y 239 # IMPORTANT NOTE! Not complete main chain atoms for residue Y 240 # IMPORTANT NOTE! Not complete main chain atoms for residue C 241 # IMPORTANT NOTE! Not complete main chain atoms for residue L 242 # IMPORTANT NOTE! Not complete main chain atoms for residue F 243 # IMPORTANT NOTE! Not complete main chain atoms for residue N 244 # IMPORTANT NOTE! Not complete main chain atoms for residue N 245 # IMPORTANT NOTE! Not complete main chain atoms for residue D 246 # IMPORTANT NOTE! Not complete main chain atoms for residue L 247 # IMPORTANT NOTE! Not complete main chain atoms for residue R 249 # IMPORTANT NOTE! Not complete main chain atoms for residue E 250 # IMPORTANT NOTE! Not complete main chain atoms for residue V 251 # IMPORTANT NOTE! Not complete main chain atoms for residue P 252 # IMPORTANT NOTE! Not complete main chain atoms for residue P 253 # IMPORTANT NOTE! Not complete main chain atoms for residue C 254 # IMPORTANT NOTE! Not complete main chain atoms for residue F 255 # IMPORTANT NOTE! Not complete main chain atoms for residue I 256 # IMPORTANT NOTE! Not complete main chain atoms for residue A 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 E 260 # IMPORTANT NOTE! Not complete main chain atoms for residue F 261 # IMPORTANT NOTE! Not complete main chain atoms for residue D 262 # IMPORTANT NOTE! Not complete main chain atoms for residue P 263 # IMPORTANT NOTE! Not complete main chain atoms for residue L 264 # IMPORTANT NOTE! Not complete main chain atoms for residue L 265 # IMPORTANT NOTE! Not complete main chain atoms for residue D 266 # IMPORTANT NOTE! Not complete main chain atoms for residue D 267 # IMPORTANT NOTE! Not complete main chain atoms for residue S 268 # IMPORTANT NOTE! Not complete main chain atoms for residue R 269 # IMPORTANT NOTE! Not complete main chain atoms for residue L 270 # IMPORTANT NOTE! Not complete main chain atoms for residue L 271 # IMPORTANT NOTE! Not complete main chain atoms for residue Y 272 # IMPORTANT NOTE! Not complete main chain atoms for residue Q 273 # IMPORTANT NOTE! Not complete main chain atoms for residue T 274 # IMPORTANT NOTE! Not complete main chain atoms for residue L 275 # IMPORTANT NOTE! Not complete main chain atoms for residue A 276 # IMPORTANT NOTE! Not complete main chain atoms for residue A 277 # IMPORTANT NOTE! Not complete main chain atoms for residue H 278 # IMPORTANT NOTE! Not complete main chain atoms for residue Q 279 # IMPORTANT NOTE! Not complete main chain atoms for residue Q 280 # IMPORTANT NOTE! Not complete main chain atoms for residue P 281 # IMPORTANT NOTE! Not complete main chain atoms for residue C 282 # IMPORTANT NOTE! Not complete main chain atoms for residue E 283 # IMPORTANT NOTE! Not complete main chain atoms for residue F 284 # IMPORTANT NOTE! Not complete main chain atoms for residue K 285 # IMPORTANT NOTE! Not complete main chain atoms for residue L 286 # IMPORTANT NOTE! Not complete main chain atoms for residue Y 287 # IMPORTANT NOTE! Not complete main chain atoms for residue P 288 # IMPORTANT NOTE! Not complete main chain atoms for residue G 289 # IMPORTANT NOTE! Not complete main chain atoms for residue T 290 # IMPORTANT NOTE! Not complete main chain atoms for residue L 291 # IMPORTANT NOTE! Not complete main chain atoms for residue H 292 # IMPORTANT NOTE! Not complete main chain atoms for residue A 293 # IMPORTANT NOTE! Not complete main chain atoms for residue F 294 # IMPORTANT NOTE! Not complete main chain atoms for residue L 295 # IMPORTANT NOTE! Not complete main chain atoms for residue H 296 # IMPORTANT NOTE! Not complete main chain atoms for residue Y 297 # IMPORTANT NOTE! Not complete main chain atoms for residue S 298 # IMPORTANT NOTE! Not complete main chain atoms for residue R 299 # IMPORTANT NOTE! Not complete main chain atoms for residue M 300 # IMPORTANT NOTE! Not complete main chain atoms for residue M 301 # IMPORTANT NOTE! Not complete main chain atoms for residue K 302 # IMPORTANT NOTE! Not complete main chain atoms for residue T 303 # IMPORTANT NOTE! Not complete main chain atoms for residue A 304 # IMPORTANT NOTE! Not complete main chain atoms for residue D 305 # IMPORTANT NOTE! Not complete main chain atoms for residue E 306 # IMPORTANT NOTE! Not complete main chain atoms for residue A 307 # IMPORTANT NOTE! Not complete main chain atoms for residue L 308 # IMPORTANT NOTE! Not complete main chain atoms for residue R 309 # IMPORTANT NOTE! Not complete main chain atoms for residue D 310 # IMPORTANT NOTE! Not complete main chain atoms for residue G 311 # IMPORTANT NOTE! Not complete main chain atoms for residue A 312 # IMPORTANT NOTE! Not complete main chain atoms for residue Q 313 # IMPORTANT NOTE! Not complete main chain atoms for residue F 314 # IMPORTANT NOTE! Not complete main chain atoms for residue F 315 # Checking the TS prediction MODEL 1 (DONE) # MODEL index: 1 # Target name: T0158 # Total number of residues in target: 319 # Total number of residues in model: 306 # Total number of atoms in model: 306 # Number of atoms with 1.0 occupancy: 306 # Number of fragments in model: 1 # Number of METHOD records: 1 # No errors. # Number of Warnings: 306 ################################ # # # SUBMISSION # # # ################################ # # # BEGIN # # # ################################ PFRMAT TS TARGET T0158 AUTHOR 5035-2079-5263 METHOD CAFASP MODEL 1 PARENT 1JJI_A ATOM 2 CA LYS 6 31.471 87.761 68.404 1.00 1.00 ATOM 3 CA LEU 7 34.440 85.765 67.370 1.00 1.00 ATOM 4 CA PRO 8 34.889 83.706 70.471 1.00 1.00 ATOM 5 CA VAL 9 37.820 84.323 72.933 1.00 1.00 ATOM 6 CA LEU 10 36.648 87.755 74.097 1.00 1.00 ATOM 7 CA ASP 11 37.754 88.997 77.510 1.00 1.00 ATOM 8 CA LEU 12 35.098 87.856 80.057 1.00 1.00 ATOM 9 CA ILE 13 34.564 91.482 81.196 1.00 1.00 ATOM 10 CA SER 14 32.470 92.197 78.068 1.00 1.00 ATOM 11 CA ALA 15 29.960 89.383 78.864 1.00 1.00 ATOM 12 CA GLU 16 29.688 90.917 82.324 1.00 1.00 ATOM 13 CA MET 17 29.073 94.316 80.688 1.00 1.00 ATOM 14 CA LYS 18 26.293 92.983 78.411 1.00 1.00 ATOM 15 CA THR 19 23.505 94.917 80.215 1.00 1.00 ATOM 16 CA VAL 20 25.581 98.086 80.267 1.00 1.00 ATOM 17 CA VAL 21 26.361 98.205 76.581 1.00 1.00 ATOM 18 CA ASN 22 22.788 97.274 75.633 1.00 1.00 ATOM 19 CA THR 23 21.381 99.968 77.966 1.00 1.00 ATOM 20 CA LEU 24 23.364 102.778 76.323 1.00 1.00 ATOM 21 CA GLN 25 21.452 105.251 74.132 1.00 1.00 ATOM 22 CA PRO 26 21.790 104.473 70.429 1.00 1.00 ATOM 23 CA ASP 27 22.315 107.168 67.771 1.00 1.00 ATOM 24 CA LEU 28 19.262 106.085 65.761 1.00 1.00 ATOM 25 CA PRO 29 17.031 106.560 68.827 1.00 1.00 ATOM 26 CA PRO 30 17.074 110.337 68.415 1.00 1.00 ATOM 27 CA TRP 31 16.162 112.714 65.593 1.00 1.00 ATOM 28 CA PRO 32 19.441 114.661 65.611 1.00 1.00 ATOM 29 CA ALA 33 23.106 114.234 66.533 1.00 1.00 ATOM 30 CA THR 34 22.762 117.016 69.148 1.00 1.00 ATOM 31 CA GLY 35 20.129 115.142 71.189 1.00 1.00 ATOM 32 CA THR 36 22.018 111.865 70.810 1.00 1.00 ATOM 33 CA ILE 37 25.189 113.636 71.943 1.00 1.00 ATOM 34 CA ALA 38 23.542 115.152 75.020 1.00 1.00 ATOM 35 CA GLU 39 22.111 111.778 76.064 1.00 1.00 ATOM 36 CA GLN 40 25.332 109.751 75.625 1.00 1.00 ATOM 37 CA ARG 41 27.753 112.424 76.952 1.00 1.00 ATOM 38 CA GLN 42 25.674 112.794 80.113 1.00 1.00 ATOM 39 CA TYR 43 26.291 109.129 80.974 1.00 1.00 ATOM 40 CA TYR 44 30.013 109.136 80.050 1.00 1.00 ATOM 41 CA THR 45 30.695 112.343 81.974 1.00 1.00 ATOM 42 CA LEU 46 29.022 111.250 85.184 1.00 1.00 ATOM 43 CA GLU 47 31.068 108.030 85.173 1.00 1.00 ATOM 44 CA ARG 48 34.213 110.105 84.636 1.00 1.00 ATOM 45 CA ARG 49 33.234 112.300 87.582 1.00 1.00 ATOM 46 CA PHE 50 33.287 109.112 89.686 1.00 1.00 ATOM 47 CA TRP 51 36.599 107.786 88.239 1.00 1.00 ATOM 48 CA ASN 52 38.516 111.074 88.492 1.00 1.00 ATOM 49 CA ALA 53 38.100 110.869 92.248 1.00 1.00 ATOM 50 CA GLY 54 40.740 108.155 92.053 1.00 1.00 ATOM 51 CA ALA 55 43.047 109.965 89.603 1.00 1.00 ATOM 52 CA PRO 56 44.497 112.904 91.598 1.00 1.00 ATOM 53 CA GLU 57 46.482 115.495 89.655 1.00 1.00 ATOM 54 CA MET 58 48.363 118.422 91.222 1.00 1.00 ATOM 55 CA ALA 59 46.748 120.896 88.795 1.00 1.00 ATOM 56 CA THR 60 44.131 120.763 86.069 1.00 1.00 ATOM 57 CA ARG 61 43.591 124.029 84.258 1.00 1.00 ATOM 58 CA ALA 62 40.968 124.946 81.660 1.00 1.00 ATOM 59 CA TYR 63 42.350 127.548 79.246 1.00 1.00 ATOM 60 CA MET 64 40.768 129.238 76.271 1.00 1.00 ATOM 61 CA VAL 65 43.101 129.774 73.310 1.00 1.00 ATOM 62 CA PRO 66 42.958 131.359 69.783 1.00 1.00 ATOM 63 CA THR 67 42.469 128.961 66.916 1.00 1.00 ATOM 64 CA LYS 68 41.755 130.010 63.349 1.00 1.00 ATOM 65 CA TYR 69 38.130 128.894 63.976 1.00 1.00 ATOM 66 CA GLY 70 37.818 131.054 67.086 1.00 1.00 ATOM 67 CA GLN 71 38.035 130.096 70.760 1.00 1.00 ATOM 68 CA VAL 72 39.349 126.620 71.646 1.00 1.00 ATOM 69 CA GLU 73 39.198 125.347 75.217 1.00 1.00 ATOM 70 CA THR 74 42.014 122.996 76.344 1.00 1.00 ATOM 71 CA ARG 75 42.433 121.192 79.665 1.00 1.00 ATOM 72 CA LEU 76 45.993 121.084 81.051 1.00 1.00 ATOM 73 CA PHE 77 46.623 118.250 83.495 1.00 1.00 ATOM 74 CA CYS 78 50.001 118.888 85.039 1.00 1.00 ATOM 75 CA PRO 79 51.358 116.491 87.627 1.00 1.00 ATOM 76 CA GLN 80 54.838 118.062 87.505 1.00 1.00 ATOM 77 CA PRO 81 56.186 121.274 85.880 1.00 1.00 ATOM 78 CA SER 83 58.937 121.276 83.207 1.00 1.00 ATOM 79 CA PRO 84 57.891 117.844 81.991 1.00 1.00 ATOM 80 CA ALA 85 57.081 116.132 78.665 1.00 1.00 ATOM 81 CA THR 86 53.578 116.720 77.228 1.00 1.00 ATOM 82 CA LEU 87 51.035 114.671 75.418 1.00 1.00 ATOM 83 CA PHE 88 48.519 116.699 73.417 1.00 1.00 ATOM 84 CA TYR 89 45.420 114.499 73.378 1.00 1.00 ATOM 85 CA LEU 90 42.325 114.391 71.180 1.00 1.00 ATOM 86 CA HIS 91 39.265 112.491 72.500 1.00 1.00 ATOM 87 CA GLY 92 37.290 109.929 70.461 1.00 1.00 ATOM 88 CA GLY 93 33.571 110.011 69.642 1.00 1.00 ATOM 89 CA GLY 94 33.247 109.739 65.843 1.00 1.00 ATOM 90 CA PHE 95 33.950 113.481 65.392 1.00 1.00 ATOM 91 CA ILE 96 30.388 113.907 66.761 1.00 1.00 ATOM 92 CA LEU 97 30.150 113.022 70.458 1.00 1.00 ATOM 93 CA GLY 98 32.242 112.838 73.630 1.00 1.00 ATOM 94 CA ASN 99 34.261 115.627 75.179 1.00 1.00 ATOM 95 CA LEU 100 37.065 116.637 77.457 1.00 1.00 ATOM 96 CA ASP 101 34.854 115.531 80.388 1.00 1.00 ATOM 97 CA THR 102 34.206 112.062 78.941 1.00 1.00 ATOM 98 CA HIS 103 37.986 111.322 78.754 1.00 1.00 ATOM 99 CA ASP 104 38.882 113.226 81.883 1.00 1.00 ATOM 100 CA ARG 105 39.725 110.146 83.976 1.00 1.00 ATOM 101 CA ILE 106 41.919 108.744 81.177 1.00 1.00 ATOM 102 CA MET 107 43.979 111.941 80.778 1.00 1.00 ATOM 103 CA ARG 108 44.314 112.397 84.581 1.00 1.00 ATOM 104 CA LEU 109 45.624 108.835 84.852 1.00 1.00 ATOM 105 CA LEU 110 48.160 109.385 82.068 1.00 1.00 ATOM 106 CA ALA 111 49.428 112.630 83.639 1.00 1.00 ATOM 107 CA SER 112 49.446 111.134 87.169 1.00 1.00 ATOM 108 CA TYR 113 51.248 107.895 86.276 1.00 1.00 ATOM 109 CA SER 114 53.866 109.727 84.201 1.00 1.00 ATOM 110 CA GLN 115 54.339 112.703 86.530 1.00 1.00 ATOM 111 CA CYS 116 54.024 114.839 83.459 1.00 1.00 ATOM 112 CA THR 117 51.568 116.889 81.399 1.00 1.00 ATOM 113 CA VAL 118 48.611 116.159 79.204 1.00 1.00 ATOM 114 CA ILE 119 46.785 118.849 77.157 1.00 1.00 ATOM 115 CA GLY 120 43.292 117.629 76.140 1.00 1.00 ATOM 116 CA ILE 121 41.695 119.549 73.241 1.00 1.00 ATOM 117 CA ASP 122 38.010 120.534 73.147 1.00 1.00 ATOM 118 CA TYR 123 37.753 120.507 69.318 1.00 1.00 ATOM 119 CA THR 124 34.662 121.568 67.294 1.00 1.00 ATOM 120 CA LEU 125 32.196 118.698 66.732 1.00 1.00 ATOM 121 CA SER 126 30.214 117.679 63.641 1.00 1.00 ATOM 122 CA PRO 127 27.649 118.073 62.200 1.00 1.00 ATOM 123 CA GLU 128 27.698 121.596 63.716 1.00 1.00 ATOM 124 CA ALA 129 31.263 122.047 62.360 1.00 1.00 ATOM 125 CA ARG 130 32.092 119.893 59.348 1.00 1.00 ATOM 126 CA PHE 131 35.445 118.431 58.422 1.00 1.00 ATOM 127 CA PRO 132 38.097 119.907 58.501 1.00 1.00 ATOM 128 CA GLN 133 37.163 122.219 61.422 1.00 1.00 ATOM 129 CA ALA 134 38.232 119.642 64.081 1.00 1.00 ATOM 130 CA ILE 135 41.552 118.965 62.323 1.00 1.00 ATOM 131 CA GLU 136 42.377 122.718 62.426 1.00 1.00 ATOM 132 CA GLU 137 41.298 123.087 66.055 1.00 1.00 ATOM 133 CA ILE 138 43.602 120.189 67.003 1.00 1.00 ATOM 134 CA VAL 139 46.512 121.512 64.946 1.00 1.00 ATOM 135 CA ALA 140 46.082 125.050 66.268 1.00 1.00 ATOM 136 CA ALA 141 45.963 123.823 69.882 1.00 1.00 ATOM 137 CA CYS 142 49.042 121.617 69.311 1.00 1.00 ATOM 138 CA CYS 143 51.051 124.460 67.769 1.00 1.00 ATOM 139 CA TYR 144 49.941 126.710 70.631 1.00 1.00 ATOM 140 CA PHE 145 51.420 124.181 73.042 1.00 1.00 ATOM 141 CA HIS 146 54.698 124.153 71.141 1.00 1.00 ATOM 142 CA GLN 147 54.784 127.976 71.022 1.00 1.00 ATOM 143 CA GLN 148 53.908 128.463 74.681 1.00 1.00 ATOM 144 CA ALA 149 56.331 125.928 76.158 1.00 1.00 ATOM 145 CA GLU 150 57.670 128.265 78.920 1.00 1.00 ATOM 146 CA ASP 151 54.262 129.562 79.923 1.00 1.00 ATOM 147 CA TYR 152 52.816 126.045 80.194 1.00 1.00 ATOM 148 CA GLN 153 55.960 124.813 81.921 1.00 1.00 ATOM 149 CA ILE 154 56.435 121.904 79.530 1.00 1.00 ATOM 150 CA ASN 155 59.533 120.476 77.858 1.00 1.00 ATOM 151 CA MET 156 59.461 121.799 74.247 1.00 1.00 ATOM 152 CA SER 157 61.813 118.991 73.233 1.00 1.00 ATOM 153 CA ARG 158 59.300 116.337 74.407 1.00 1.00 ATOM 154 CA ILE 159 55.917 117.095 72.795 1.00 1.00 ATOM 155 CA GLY 160 53.744 114.099 71.845 1.00 1.00 ATOM 156 CA PHE 161 50.344 113.868 70.162 1.00 1.00 ATOM 157 CA ALA 162 47.763 111.106 70.503 1.00 1.00 ATOM 158 CA GLY 163 44.096 110.230 70.564 1.00 1.00 ATOM 159 CA ASP 164 41.642 107.343 70.536 1.00 1.00 ATOM 160 CA SER 165 39.308 106.497 67.604 1.00 1.00 ATOM 161 CA ALA 166 38.406 109.726 65.812 1.00 1.00 ATOM 162 CA GLY 167 41.061 111.160 68.123 1.00 1.00 ATOM 163 CA ALA 168 43.739 108.865 66.749 1.00 1.00 ATOM 164 CA MET 169 42.659 110.018 63.310 1.00 1.00 ATOM 165 CA LEU 170 43.059 113.614 64.489 1.00 1.00 ATOM 166 CA ALA 171 46.529 112.943 65.917 1.00 1.00 ATOM 167 CA LEU 172 47.610 111.490 62.574 1.00 1.00 ATOM 168 CA ALA 173 46.091 114.450 60.644 1.00 1.00 ATOM 169 CA SER 174 47.802 116.896 62.993 1.00 1.00 ATOM 170 CA ALA 175 51.182 115.176 62.504 1.00 1.00 ATOM 171 CA LEU 176 50.720 115.375 58.715 1.00 1.00 ATOM 172 CA TRP 177 49.654 119.026 58.858 1.00 1.00 ATOM 173 CA LEU 178 52.771 119.806 60.969 1.00 1.00 ATOM 174 CA ARG 179 55.025 117.887 58.541 1.00 1.00 ATOM 175 CA ASP 180 53.466 119.700 55.545 1.00 1.00 ATOM 176 CA LYS 181 54.199 123.024 57.331 1.00 1.00 ATOM 177 CA GLN 182 57.827 122.056 57.891 1.00 1.00 ATOM 178 CA ILE 183 57.265 121.991 61.664 1.00 1.00 ATOM 179 CA GLY 186 59.273 119.402 63.601 1.00 1.00 ATOM 180 CA LYS 187 58.118 119.815 67.251 1.00 1.00 ATOM 181 CA VAL 188 56.114 116.523 67.415 1.00 1.00 ATOM 182 CA ALA 189 58.345 113.735 68.692 1.00 1.00 ATOM 183 CA GLY 190 55.830 110.867 68.733 1.00 1.00 ATOM 184 CA VAL 191 52.301 110.083 67.572 1.00 1.00 ATOM 185 CA LEU 192 50.116 107.657 69.617 1.00 1.00 ATOM 186 CA LEU 193 47.183 106.266 67.674 1.00 1.00 ATOM 187 CA TRP 194 44.709 104.269 69.746 1.00 1.00 ATOM 188 CA TYR 195 42.479 102.186 67.396 1.00 1.00 ATOM 189 CA GLY 196 42.238 105.075 64.940 1.00 1.00 ATOM 190 CA LEU 197 40.050 105.394 61.894 1.00 1.00 ATOM 191 CA TYR 198 42.438 106.261 59.000 1.00 1.00 ATOM 192 CA GLY 199 40.230 105.397 56.016 1.00 1.00 ATOM 193 CA LEU 200 36.769 106.422 54.911 1.00 1.00 ATOM 194 CA ARG 201 36.872 105.150 51.326 1.00 1.00 ATOM 195 CA ASP 202 38.106 101.507 50.978 1.00 1.00 ATOM 196 CA SER 203 36.879 98.354 52.731 1.00 1.00 ATOM 197 CA VAL 204 38.994 95.859 54.694 1.00 1.00 ATOM 198 CA THR 205 38.325 92.290 55.903 1.00 1.00 ATOM 199 CA ARG 206 37.864 93.447 59.496 1.00 1.00 ATOM 200 CA ARG 207 35.440 96.157 58.374 1.00 1.00 ATOM 201 CA LEU 208 33.298 93.493 56.704 1.00 1.00 ATOM 202 CA LEU 209 33.823 90.837 59.409 1.00 1.00 ATOM 203 CA GLY 210 32.849 93.090 62.339 1.00 1.00 ATOM 204 CA GLY 211 30.560 95.371 60.322 1.00 1.00 ATOM 206 CA VAL 212 27.328 91.995 65.670 1.00 1.00 ATOM 207 CA TRP 213 29.712 93.764 68.064 1.00 1.00 ATOM 208 CA ASP 214 28.985 96.204 70.833 1.00 1.00 ATOM 209 CA GLY 215 30.301 99.798 70.628 1.00 1.00 ATOM 210 CA LEU 216 30.796 99.921 66.836 1.00 1.00 ATOM 211 CA THR 217 29.042 98.578 63.716 1.00 1.00 ATOM 212 CA GLN 218 28.738 99.650 60.056 1.00 1.00 ATOM 213 CA GLN 219 25.507 101.598 60.628 1.00 1.00 ATOM 214 CA ASP 220 26.896 104.098 63.188 1.00 1.00 ATOM 215 CA LEU 221 30.173 104.365 61.264 1.00 1.00 ATOM 216 CA GLN 222 28.272 105.531 58.168 1.00 1.00 ATOM 217 CA MET 223 26.217 107.869 60.291 1.00 1.00 ATOM 218 CA TYR 224 29.376 109.414 61.788 1.00 1.00 ATOM 219 CA GLU 225 30.882 110.125 58.377 1.00 1.00 ATOM 220 CA GLU 226 27.567 111.614 57.188 1.00 1.00 ATOM 221 CA ALA 227 27.714 114.088 60.113 1.00 1.00 ATOM 222 CA TYR 228 31.454 114.776 59.686 1.00 1.00 ATOM 223 CA LEU 229 31.739 115.503 55.955 1.00 1.00 ATOM 224 CA SER 230 29.740 118.220 54.158 1.00 1.00 ATOM 225 CA ASN 231 30.525 116.594 50.789 1.00 1.00 ATOM 226 CA ASP 232 31.079 112.892 49.933 1.00 1.00 ATOM 227 CA ALA 233 34.327 113.610 48.066 1.00 1.00 ATOM 228 CA ASP 234 35.756 115.146 51.258 1.00 1.00 ATOM 229 CA ARG 235 36.248 111.523 52.321 1.00 1.00 ATOM 230 CA GLU 236 39.252 111.312 50.008 1.00 1.00 ATOM 231 CA SER 237 40.948 114.337 51.514 1.00 1.00 ATOM 232 CA PRO 238 44.389 113.307 52.875 1.00 1.00 ATOM 233 CA TYR 239 43.578 115.044 56.170 1.00 1.00 ATOM 234 CA TYR 240 40.608 112.709 56.512 1.00 1.00 ATOM 235 CA CYS 241 41.627 109.387 54.904 1.00 1.00 ATOM 236 CA LEU 242 45.151 109.874 56.253 1.00 1.00 ATOM 237 CA PHE 243 46.156 106.476 54.944 1.00 1.00 ATOM 238 CA ASN 244 46.540 108.170 51.511 1.00 1.00 ATOM 239 CA ASN 245 48.684 111.088 52.614 1.00 1.00 ATOM 240 CA ASP 246 52.422 111.385 52.015 1.00 1.00 ATOM 241 CA LEU 247 53.960 109.673 55.068 1.00 1.00 ATOM 242 CA ARG 249 57.618 110.693 54.709 1.00 1.00 ATOM 243 CA GLU 250 59.170 112.256 57.786 1.00 1.00 ATOM 244 CA VAL 251 56.107 111.759 59.952 1.00 1.00 ATOM 245 CA PRO 252 56.745 111.304 63.678 1.00 1.00 ATOM 246 CA PRO 253 57.590 107.778 65.077 1.00 1.00 ATOM 247 CA CYS 254 54.329 106.016 65.972 1.00 1.00 ATOM 248 CA PHE 255 52.852 103.745 68.580 1.00 1.00 ATOM 249 CA ILE 256 49.700 102.182 67.200 1.00 1.00 ATOM 250 CA ALA 257 47.375 100.288 69.513 1.00 1.00 ATOM 251 CA GLY 258 44.599 98.254 67.952 1.00 1.00 ATOM 252 CA ALA 259 41.718 96.131 69.254 1.00 1.00 ATOM 253 CA GLU 260 41.284 92.565 67.998 1.00 1.00 ATOM 254 CA PHE 261 37.461 92.651 67.698 1.00 1.00 ATOM 255 CA ASP 262 37.046 95.956 65.841 1.00 1.00 ATOM 256 CA PRO 263 36.023 96.819 62.298 1.00 1.00 ATOM 257 CA LEU 264 38.760 99.510 62.233 1.00 1.00 ATOM 258 CA LEU 265 41.495 97.050 63.243 1.00 1.00 ATOM 259 CA ASP 266 43.027 96.146 59.863 1.00 1.00 ATOM 260 CA ASP 267 43.014 99.777 58.785 1.00 1.00 ATOM 261 CA SER 268 45.128 100.853 61.806 1.00 1.00 ATOM 262 CA ARG 269 47.631 98.070 61.290 1.00 1.00 ATOM 263 CA LEU 270 47.914 98.718 57.565 1.00 1.00 ATOM 264 CA LEU 271 48.589 102.396 58.333 1.00 1.00 ATOM 265 CA TYR 272 51.406 101.241 60.604 1.00 1.00 ATOM 266 CA GLN 273 52.893 99.023 57.907 1.00 1.00 ATOM 267 CA THR 274 52.673 101.884 55.399 1.00 1.00 ATOM 268 CA LEU 275 54.566 104.198 57.795 1.00 1.00 ATOM 269 CA ALA 276 57.318 101.555 58.069 1.00 1.00 ATOM 270 CA ALA 277 57.688 101.358 54.284 1.00 1.00 ATOM 271 CA HIS 278 57.957 105.143 54.163 1.00 1.00 ATOM 272 CA GLN 279 60.848 104.889 56.627 1.00 1.00 ATOM 273 CA GLN 280 58.964 105.994 59.710 1.00 1.00 ATOM 274 CA PRO 281 59.560 103.874 62.819 1.00 1.00 ATOM 275 CA CYS 282 56.385 102.372 64.238 1.00 1.00 ATOM 276 CA GLU 283 55.085 99.781 66.630 1.00 1.00 ATOM 277 CA PHE 284 51.836 97.986 65.932 1.00 1.00 ATOM 278 CA LYS 285 50.375 96.403 68.985 1.00 1.00 ATOM 279 CA LEU 286 47.181 94.386 68.753 1.00 1.00 ATOM 280 CA TYR 287 45.468 93.757 72.099 1.00 1.00 ATOM 281 CA PRO 288 43.604 90.410 71.972 1.00 1.00 ATOM 282 CA GLY 289 40.105 89.799 73.272 1.00 1.00 ATOM 283 CA THR 290 39.054 93.439 73.377 1.00 1.00 ATOM 284 CA LEU 291 36.762 95.695 71.329 1.00 1.00 ATOM 285 CA HIS 292 37.000 99.209 69.977 1.00 1.00 ATOM 286 CA ALA 293 36.988 101.819 72.727 1.00 1.00 ATOM 287 CA PHE 294 38.430 99.464 75.376 1.00 1.00 ATOM 288 CA LEU 295 40.897 101.939 76.953 1.00 1.00 ATOM 289 CA HIS 296 38.191 103.852 78.856 1.00 1.00 ATOM 290 CA TYR 297 37.261 100.668 80.723 1.00 1.00 ATOM 291 CA SER 298 40.618 100.477 82.589 1.00 1.00 ATOM 292 CA ARG 299 38.976 100.270 86.065 1.00 1.00 ATOM 293 CA MET 300 37.705 96.753 85.210 1.00 1.00 ATOM 294 CA MET 301 39.813 95.663 82.220 1.00 1.00 ATOM 295 CA LYS 302 43.536 94.940 82.669 1.00 1.00 ATOM 296 CA THR 303 44.201 95.213 78.892 1.00 1.00 ATOM 297 CA ALA 304 43.124 98.879 79.225 1.00 1.00 ATOM 298 CA ASP 305 45.373 99.537 82.183 1.00 1.00 ATOM 299 CA GLU 306 48.321 98.097 80.227 1.00 1.00 ATOM 300 CA ALA 307 47.444 100.084 77.067 1.00 1.00 ATOM 301 CA LEU 308 47.441 103.260 79.254 1.00 1.00 ATOM 302 CA ARG 309 50.782 102.217 80.849 1.00 1.00 ATOM 303 CA ASP 310 52.242 102.170 77.264 1.00 1.00 ATOM 304 CA GLY 311 51.218 105.794 76.668 1.00 1.00 ATOM 305 CA ALA 312 52.484 106.927 80.084 1.00 1.00 ATOM 306 CA GLN 313 55.796 105.042 79.648 1.00 1.00 ATOM 307 CA PHE 314 56.458 107.169 76.564 1.00 1.00 ATOM 308 CA PHE 315 56.325 110.375 78.618 1.00 1.00 TER END ################################ # # # END # # # ################################ From mailer@bialko.llnl.gov Wed Aug 7 05:04:29 2002 Date: Wed, 7 Aug 2002 05:04:23 -0700 (PDT) From: Automatic Reply To: karplus@soe.ucsc.edu Subject: T0158 TS samt02.pdb 2 X-SpamBouncer: 1.4 (10/07/01) X-SBNote: From Admin X-SBNote: FROM_DAEMON/Listserv X-SBPass: Oversize-Leantagged X-SBPass: No Freemail Filtering X-SBClass: Admin # # Protein Structure Prediction Center, LLNL, Livermore, CA # Verification system Wed Aug 7 04:36:50 PDT 2002 by Adam Zemla # # The PIN number of your submission is: PIN_502991_19336 # (PIN number is not an ACCESSION CODE) # Thank you for your submission. Your prediction has been accepted with an ACCESSION CODE: T0158TS189_2 Current information on models submitted in prediction T0158TS189 MODEL_INDEX PIN CODE DATE E-mail T0158TS189_2 PIN_502991_19336 5035-2079-5263 08/07/02 04:36:50 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 T0158 MODEL_INDEX PIN CODE DATE E-mail T0158TS189_2 PIN_502991_19336 5035-2079-5263 08/07/02 04:36:50 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 T0158 AUTHOR 5035-2079-5263 # Reading MODEL 2 PARENT 1JKM_A # Loading PARENT structure: 1jkm (chain: A) # Number of residues in PARENT structure: 358 # Reading prediction format TS (DONE) # Checking the TS prediction MODEL 2 # IMPORTANT NOTE! Not complete main chain atoms for residue E 39 # !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! # # It is requested that coordinate data be supplied for at least # # all non-hydrogen main chain atoms, i.e. the N, CA, C and O # # atoms of every residue. Specifically, if only CA atoms are # # predicted by the method, predictors are encouraged to build # # the main chain atoms for every residue before submission to # # CASP. If only CA atoms were submitted it would not be possible # # to run most of the analysis software, which would severely # # limit the evaluation of that prediction. # # !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! # # IMPORTANT NOTE! Not complete main chain atoms for residue Q 40 # IMPORTANT NOTE! Not complete main chain atoms for residue R 41 # IMPORTANT NOTE! Not complete main chain atoms for residue Q 42 # IMPORTANT NOTE! Not complete main chain atoms for residue Y 43 # IMPORTANT NOTE! Not complete main chain atoms for residue Y 44 # IMPORTANT NOTE! Not complete main chain atoms for residue T 45 # IMPORTANT NOTE! Not complete main chain atoms for residue L 46 # IMPORTANT NOTE! Not complete main chain atoms for residue E 47 # IMPORTANT NOTE! Not complete main chain atoms for residue R 48 # IMPORTANT NOTE! Not complete main chain atoms for residue R 49 # IMPORTANT NOTE! Not complete main chain atoms for residue F 50 # IMPORTANT NOTE! Not complete main chain atoms for residue W 51 # IMPORTANT NOTE! Not complete main chain atoms for residue N 52 # IMPORTANT NOTE! Not complete main chain atoms for residue A 53 # IMPORTANT NOTE! Not complete main chain atoms for residue G 54 # IMPORTANT NOTE! Not complete main chain atoms for residue A 55 # IMPORTANT NOTE! Not complete main chain atoms for residue P 56 # IMPORTANT NOTE! Not complete main chain atoms for residue E 57 # IMPORTANT NOTE! Not complete main chain atoms for residue M 58 # IMPORTANT NOTE! Not complete main chain atoms for residue A 59 # IMPORTANT NOTE! Not complete main chain atoms for residue T 60 # IMPORTANT NOTE! Not complete main chain atoms for residue R 61 # IMPORTANT NOTE! Not complete main chain atoms for residue A 62 # IMPORTANT NOTE! Not complete main chain atoms for residue Y 63 # IMPORTANT NOTE! Not complete main chain atoms for residue M 64 # IMPORTANT NOTE! Not complete main chain atoms for residue V 65 # IMPORTANT NOTE! Not complete main chain atoms for residue P 66 # IMPORTANT NOTE! Not complete main chain atoms for residue T 67 # IMPORTANT NOTE! Not complete main chain atoms for residue K 68 # IMPORTANT NOTE! Not complete main chain atoms for residue Y 69 # IMPORTANT NOTE! Not complete main chain atoms for residue G 70 # IMPORTANT NOTE! Not complete main chain atoms for residue Q 71 # IMPORTANT NOTE! Not complete main chain atoms for residue V 72 # IMPORTANT NOTE! Not complete main chain atoms for residue E 73 # IMPORTANT NOTE! Not complete main chain atoms for residue T 74 # IMPORTANT NOTE! Not complete main chain atoms for residue R 75 # IMPORTANT NOTE! Not complete main chain atoms for residue L 76 # IMPORTANT NOTE! Not complete main chain atoms for residue F 77 # IMPORTANT NOTE! Not complete main chain atoms for residue C 78 # IMPORTANT NOTE! Not complete main chain atoms for residue P 79 # IMPORTANT NOTE! Not complete main chain atoms for residue Q 80 # IMPORTANT NOTE! Not complete main chain atoms for residue P 81 # IMPORTANT NOTE! Not complete main chain atoms for residue D 82 # IMPORTANT NOTE! Not complete main chain atoms for residue S 83 # IMPORTANT NOTE! Not complete main chain atoms for residue P 84 # IMPORTANT NOTE! Not complete main chain atoms for residue A 85 # IMPORTANT NOTE! Not complete main chain atoms for residue T 86 # IMPORTANT NOTE! Not complete main chain atoms for residue L 87 # IMPORTANT NOTE! Not complete main chain atoms for residue F 88 # IMPORTANT NOTE! Not complete main chain atoms for residue Y 89 # IMPORTANT NOTE! Not complete main chain atoms for residue L 90 # IMPORTANT NOTE! Not complete main chain atoms for residue H 91 # IMPORTANT NOTE! Not complete main chain atoms for residue G 92 # IMPORTANT NOTE! Not complete main chain atoms for residue G 93 # IMPORTANT NOTE! Not complete main chain atoms for residue G 94 # IMPORTANT NOTE! Not complete main chain atoms for residue F 95 # IMPORTANT NOTE! Not complete main chain atoms for residue I 96 # IMPORTANT NOTE! Not complete main chain atoms for residue L 97 # IMPORTANT NOTE! Not complete main chain atoms for residue G 98 # IMPORTANT NOTE! Not complete main chain atoms for residue N 99 # IMPORTANT NOTE! Not complete main chain atoms for residue L 100 # IMPORTANT NOTE! Not complete main chain atoms for residue D 101 # IMPORTANT NOTE! Not complete main chain atoms for residue T 102 # IMPORTANT NOTE! Not complete main chain atoms for residue H 103 # IMPORTANT NOTE! Not complete main chain atoms for residue D 104 # IMPORTANT NOTE! Not complete main chain atoms for residue R 105 # IMPORTANT NOTE! Not complete main chain atoms for residue I 106 # IMPORTANT NOTE! Not complete main chain atoms for residue M 107 # IMPORTANT NOTE! Not complete main chain atoms for residue R 108 # IMPORTANT NOTE! Not complete main chain atoms for residue L 109 # IMPORTANT NOTE! Not complete main chain atoms for residue L 110 # IMPORTANT NOTE! Not complete main chain atoms for residue A 111 # IMPORTANT NOTE! Not complete main chain atoms for residue S 112 # IMPORTANT NOTE! Not complete main chain atoms for residue Y 113 # IMPORTANT NOTE! Not complete main chain atoms for residue Q 115 # IMPORTANT NOTE! Not complete main chain atoms for residue C 116 # IMPORTANT NOTE! Not complete main chain atoms for residue T 117 # IMPORTANT NOTE! Not complete main chain atoms for residue V 118 # IMPORTANT NOTE! Not complete main chain atoms for residue I 119 # IMPORTANT NOTE! Not complete main chain atoms for residue G 120 # IMPORTANT NOTE! Not complete main chain atoms for residue I 121 # IMPORTANT NOTE! Not complete main chain atoms for residue D 122 # IMPORTANT NOTE! Not complete main chain atoms for residue Y 123 # IMPORTANT NOTE! Not complete main chain atoms for residue T 124 # IMPORTANT NOTE! Not complete main chain atoms for residue L 125 # IMPORTANT NOTE! Not complete main chain atoms for residue S 126 # IMPORTANT NOTE! Not complete main chain atoms for residue E 128 # IMPORTANT NOTE! Not complete main chain atoms for residue A 129 # IMPORTANT NOTE! Not complete main chain atoms for residue R 130 # IMPORTANT NOTE! Not complete main chain atoms for residue F 131 # IMPORTANT NOTE! Not complete main chain atoms for residue P 132 # IMPORTANT NOTE! Not complete main chain atoms for residue Q 133 # IMPORTANT NOTE! Not complete main chain atoms for residue A 134 # IMPORTANT NOTE! Not complete main chain atoms for residue I 135 # IMPORTANT NOTE! Not complete main chain atoms for residue E 136 # IMPORTANT NOTE! Not complete main chain atoms for residue E 137 # IMPORTANT NOTE! Not complete main chain atoms for residue I 138 # IMPORTANT NOTE! Not complete main chain atoms for residue V 139 # IMPORTANT NOTE! Not complete main chain atoms for residue A 140 # IMPORTANT NOTE! Not complete main chain atoms for residue A 141 # IMPORTANT NOTE! Not complete main chain atoms for residue C 142 # IMPORTANT NOTE! Not complete main chain atoms for residue C 143 # IMPORTANT NOTE! Not complete main chain atoms for residue Y 144 # IMPORTANT NOTE! Not complete main chain atoms for residue F 145 # IMPORTANT NOTE! Not complete main chain atoms for residue H 146 # IMPORTANT NOTE! Not complete main chain atoms for residue Q 147 # IMPORTANT NOTE! Not complete main chain atoms for residue Q 148 # IMPORTANT NOTE! Not complete main chain atoms for residue A 149 # IMPORTANT NOTE! Not complete main chain atoms for residue E 150 # IMPORTANT NOTE! Not complete main chain atoms for residue D 151 # IMPORTANT NOTE! Not complete main chain atoms for residue Y 152 # IMPORTANT NOTE! Not complete main chain atoms for residue Q 153 # IMPORTANT NOTE! Not complete main chain atoms for residue I 154 # IMPORTANT NOTE! Not complete main chain atoms for residue S 157 # IMPORTANT NOTE! Not complete main chain atoms for residue R 158 # IMPORTANT NOTE! Not complete main chain atoms for residue I 159 # IMPORTANT NOTE! Not complete main chain atoms for residue G 160 # IMPORTANT NOTE! Not complete main chain atoms for residue F 161 # IMPORTANT NOTE! Not complete main chain atoms for residue A 162 # IMPORTANT NOTE! Not complete main chain atoms for residue G 163 # IMPORTANT NOTE! Not complete main chain atoms for residue D 164 # IMPORTANT NOTE! Not complete main chain atoms for residue S 165 # IMPORTANT NOTE! Not complete main chain atoms for residue A 166 # IMPORTANT NOTE! Not complete main chain atoms for residue G 167 # IMPORTANT NOTE! Not complete main chain atoms for residue A 168 # IMPORTANT NOTE! Not complete main chain atoms for residue M 169 # IMPORTANT NOTE! Not complete main chain atoms for residue L 170 # IMPORTANT NOTE! Not complete main chain atoms for residue A 171 # IMPORTANT NOTE! Not complete main chain atoms for residue L 172 # IMPORTANT NOTE! Not complete main chain atoms for residue A 173 # IMPORTANT NOTE! Not complete main chain atoms for residue S 174 # IMPORTANT NOTE! Not complete main chain atoms for residue A 175 # IMPORTANT NOTE! Not complete main chain atoms for residue L 176 # IMPORTANT NOTE! Not complete main chain atoms for residue W 177 # IMPORTANT NOTE! Not complete main chain atoms for residue L 178 # IMPORTANT NOTE! Not complete main chain atoms for residue R 179 # IMPORTANT NOTE! Not complete main chain atoms for residue D 180 # IMPORTANT NOTE! Not complete main chain atoms for residue K 181 # IMPORTANT NOTE! Not complete main chain atoms for residue Q 182 # IMPORTANT NOTE! Not complete main chain atoms for residue I 183 # IMPORTANT NOTE! Not complete main chain atoms for residue C 185 # IMPORTANT NOTE! Not complete main chain atoms for residue G 186 # IMPORTANT NOTE! Not complete main chain atoms for residue K 187 # IMPORTANT NOTE! Not complete main chain atoms for residue V 188 # IMPORTANT NOTE! Not complete main chain atoms for residue A 189 # IMPORTANT NOTE! Not complete main chain atoms for residue G 190 # IMPORTANT NOTE! Not complete main chain atoms for residue V 191 # IMPORTANT NOTE! Not complete main chain atoms for residue L 192 # IMPORTANT NOTE! Not complete main chain atoms for residue L 193 # IMPORTANT NOTE! Not complete main chain atoms for residue W 194 # IMPORTANT NOTE! Not complete main chain atoms for residue Y 195 # IMPORTANT NOTE! Not complete main chain atoms for residue G 196 # IMPORTANT NOTE! Not complete main chain atoms for residue L 197 # IMPORTANT NOTE! Not complete main chain atoms for residue Y 198 # IMPORTANT NOTE! Not complete main chain atoms for residue G 199 # IMPORTANT NOTE! Not complete main chain atoms for residue L 200 # IMPORTANT NOTE! Not complete main chain atoms for residue R 201 # IMPORTANT NOTE! Not complete main chain atoms for residue D 202 # IMPORTANT NOTE! Not complete main chain atoms for residue S 203 # IMPORTANT NOTE! Not complete main chain atoms for residue V 204 # IMPORTANT NOTE! Not complete main chain atoms for residue T 205 # IMPORTANT NOTE! Not complete main chain atoms for residue R 206 # IMPORTANT NOTE! Not complete main chain atoms for residue R 207 # IMPORTANT NOTE! Not complete main chain atoms for residue L 208 # IMPORTANT NOTE! Not complete main chain atoms for residue L 209 # IMPORTANT NOTE! Not complete main chain atoms for residue G 210 # IMPORTANT NOTE! Not complete main chain atoms for residue G 211 # IMPORTANT NOTE! Not complete main chain atoms for residue V 212 # IMPORTANT NOTE! Not complete main chain atoms for residue W 213 # IMPORTANT NOTE! Not complete main chain atoms for residue D 214 # IMPORTANT NOTE! Not complete main chain atoms for residue G 215 # IMPORTANT NOTE! Not complete main chain atoms for residue L 216 # IMPORTANT NOTE! Not complete main chain atoms for residue T 217 # IMPORTANT NOTE! Not complete main chain atoms for residue Q 218 # IMPORTANT NOTE! Not complete main chain atoms for residue Q 219 # IMPORTANT NOTE! Not complete main chain atoms for residue D 220 # IMPORTANT NOTE! Not complete main chain atoms for residue L 221 # IMPORTANT NOTE! Not complete main chain atoms for residue Q 222 # IMPORTANT NOTE! Not complete main chain atoms for residue M 223 # IMPORTANT NOTE! Not complete main chain atoms for residue Y 224 # IMPORTANT NOTE! Not complete main chain atoms for residue E 225 # IMPORTANT NOTE! Not complete main chain atoms for residue E 226 # IMPORTANT NOTE! Not complete main chain atoms for residue A 227 # IMPORTANT NOTE! Not complete main chain atoms for residue Y 228 # IMPORTANT NOTE! Not complete main chain atoms for residue L 229 # IMPORTANT NOTE! Not complete main chain atoms for residue S 230 # IMPORTANT NOTE! Not complete main chain atoms for residue N 231 # IMPORTANT NOTE! Not complete main chain atoms for residue D 232 # IMPORTANT NOTE! Not complete main chain atoms for residue A 233 # IMPORTANT NOTE! Not complete main chain atoms for residue D 234 # IMPORTANT NOTE! Not complete main chain atoms for residue R 235 # IMPORTANT NOTE! Not complete main chain atoms for residue E 236 # IMPORTANT NOTE! Not complete main chain atoms for residue S 237 # IMPORTANT NOTE! Not complete main chain atoms for residue P 238 # IMPORTANT NOTE! Not complete main chain atoms for residue Y 239 # IMPORTANT NOTE! Not complete main chain atoms for residue Y 240 # IMPORTANT NOTE! Not complete main chain atoms for residue C 241 # IMPORTANT NOTE! Not complete main chain atoms for residue L 242 # IMPORTANT NOTE! Not complete main chain atoms for residue F 243 # IMPORTANT NOTE! Not complete main chain atoms for residue N 244 # IMPORTANT NOTE! Not complete main chain atoms for residue N 245 # IMPORTANT NOTE! Not complete main chain atoms for residue D 246 # IMPORTANT NOTE! Not complete main chain atoms for residue L 247 # IMPORTANT NOTE! Not complete main chain atoms for residue T 248 # IMPORTANT NOTE! Not complete main chain atoms for residue R 249 # IMPORTANT NOTE! Not complete main chain atoms for residue E 250 # IMPORTANT NOTE! Not complete main chain atoms for residue V 251 # IMPORTANT NOTE! Not complete main chain atoms for residue P 252 # IMPORTANT NOTE! Not complete main chain atoms for residue P 253 # IMPORTANT NOTE! Not complete main chain atoms for residue C 254 # IMPORTANT NOTE! Not complete main chain atoms for residue F 255 # IMPORTANT NOTE! Not complete main chain atoms for residue I 256 # IMPORTANT NOTE! Not complete main chain atoms for residue A 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 E 260 # IMPORTANT NOTE! Not complete main chain atoms for residue F 261 # IMPORTANT NOTE! Not complete main chain atoms for residue D 262 # IMPORTANT NOTE! Not complete main chain atoms for residue P 263 # IMPORTANT NOTE! Not complete main chain atoms for residue L 264 # IMPORTANT NOTE! Not complete main chain atoms for residue L 265 # IMPORTANT NOTE! Not complete main chain atoms for residue D 266 # IMPORTANT NOTE! Not complete main chain atoms for residue D 267 # IMPORTANT NOTE! Not complete main chain atoms for residue S 268 # IMPORTANT NOTE! Not complete main chain atoms for residue R 269 # IMPORTANT NOTE! Not complete main chain atoms for residue L 270 # IMPORTANT NOTE! Not complete main chain atoms for residue L 271 # IMPORTANT NOTE! Not complete main chain atoms for residue Y 272 # IMPORTANT NOTE! Not complete main chain atoms for residue Q 273 # IMPORTANT NOTE! Not complete main chain atoms for residue T 274 # IMPORTANT NOTE! Not complete main chain atoms for residue L 275 # IMPORTANT NOTE! Not complete main chain atoms for residue A 276 # IMPORTANT NOTE! Not complete main chain atoms for residue A 277 # IMPORTANT NOTE! Not complete main chain atoms for residue H 278 # IMPORTANT NOTE! Not complete main chain atoms for residue Q 279 # IMPORTANT NOTE! Not complete main chain atoms for residue Q 280 # IMPORTANT NOTE! Not complete main chain atoms for residue P 281 # IMPORTANT NOTE! Not complete main chain atoms for residue C 282 # IMPORTANT NOTE! Not complete main chain atoms for residue E 283 # IMPORTANT NOTE! Not complete main chain atoms for residue F 284 # IMPORTANT NOTE! Not complete main chain atoms for residue K 285 # IMPORTANT NOTE! Not complete main chain atoms for residue L 286 # IMPORTANT NOTE! Not complete main chain atoms for residue Y 287 # IMPORTANT NOTE! Not complete main chain atoms for residue P 288 # IMPORTANT NOTE! Not complete main chain atoms for residue G 289 # IMPORTANT NOTE! Not complete main chain atoms for residue T 290 # IMPORTANT NOTE! Not complete main chain atoms for residue L 291 # IMPORTANT NOTE! Not complete main chain atoms for residue H 292 # IMPORTANT NOTE! Not complete main chain atoms for residue A 293 # IMPORTANT NOTE! Not complete main chain atoms for residue F 294 # IMPORTANT NOTE! Not complete main chain atoms for residue L 295 # IMPORTANT NOTE! Not complete main chain atoms for residue H 296 # IMPORTANT NOTE! Not complete main chain atoms for residue Y 297 # IMPORTANT NOTE! Not complete main chain atoms for residue S 298 # IMPORTANT NOTE! Not complete main chain atoms for residue R 299 # IMPORTANT NOTE! Not complete main chain atoms for residue M 300 # IMPORTANT NOTE! Not complete main chain atoms for residue M 301 # IMPORTANT NOTE! Not complete main chain atoms for residue K 302 # IMPORTANT NOTE! Not complete main chain atoms for residue T 303 # IMPORTANT NOTE! Not complete main chain atoms for residue A 304 # IMPORTANT NOTE! Not complete main chain atoms for residue D 305 # IMPORTANT NOTE! Not complete main chain atoms for residue E 306 # IMPORTANT NOTE! Not complete main chain atoms for residue A 307 # IMPORTANT NOTE! Not complete main chain atoms for residue L 308 # IMPORTANT NOTE! Not complete main chain atoms for residue R 309 # IMPORTANT NOTE! Not complete main chain atoms for residue D 310 # IMPORTANT NOTE! Not complete main chain atoms for residue G 311 # IMPORTANT NOTE! Not complete main chain atoms for residue A 312 # IMPORTANT NOTE! Not complete main chain atoms for residue Q 313 # Checking the TS prediction MODEL 2 (DONE) # MODEL index: 2 # Target name: T0158 # Total number of residues in target: 319 # Total number of residues in model: 270 # Total number of atoms in model: 270 # Number of atoms with 1.0 occupancy: 270 # Number of fragments in model: 1 # Number of METHOD records: 1 # No errors. # Number of Warnings: 270 ################################ # # # SUBMISSION # # # ################################ # # # BEGIN # # # ################################ PFRMAT TS TARGET T0158 AUTHOR 5035-2079-5263 METHOD CAFASP MODEL 2 PARENT 1JKM_A ATOM 70 CA GLU 39 30.134 24.117 9.323 1.00 1.00 ATOM 71 CA GLN 40 31.697 21.017 10.830 1.00 1.00 ATOM 72 CA ARG 41 28.828 18.759 9.777 1.00 1.00 ATOM 73 CA GLN 42 29.432 19.930 6.189 1.00 1.00 ATOM 74 CA TYR 43 33.089 18.796 6.325 1.00 1.00 ATOM 75 CA TYR 44 32.088 15.360 7.690 1.00 1.00 ATOM 76 CA THR 45 29.365 14.922 5.078 1.00 1.00 ATOM 77 CA LEU 46 31.533 16.047 2.135 1.00 1.00 ATOM 78 CA GLU 47 35.156 14.998 2.561 1.00 1.00 ATOM 79 CA ARG 48 37.029 12.114 0.977 1.00 1.00 ATOM 80 CA ARG 49 37.164 9.376 3.641 1.00 1.00 ATOM 81 CA PHE 50 37.995 6.189 1.778 1.00 1.00 ATOM 82 CA TRP 51 41.126 4.046 2.064 1.00 1.00 ATOM 83 CA ASN 52 41.958 0.993 -0.042 1.00 1.00 ATOM 84 CA ALA 53 42.350 -1.201 3.050 1.00 1.00 ATOM 85 CA GLY 54 38.934 -0.426 4.615 1.00 1.00 ATOM 86 CA ALA 55 37.040 -3.531 5.809 1.00 1.00 ATOM 87 CA PRO 56 33.247 -3.667 5.366 1.00 1.00 ATOM 88 CA GLU 57 31.978 -7.082 6.460 1.00 1.00 ATOM 89 CA MET 58 30.140 -5.882 9.549 1.00 1.00 ATOM 90 CA ALA 59 26.503 -6.294 10.579 1.00 1.00 ATOM 92 CA THR 60 21.453 -3.071 14.242 1.00 1.00 ATOM 93 CA ARG 61 19.652 -0.656 16.539 1.00 1.00 ATOM 94 CA ALA 62 18.343 -0.783 20.090 1.00 1.00 ATOM 95 CA TYR 63 16.313 1.914 21.872 1.00 1.00 ATOM 96 CA MET 64 16.559 2.551 25.611 1.00 1.00 ATOM 97 CA VAL 65 15.049 5.131 27.948 1.00 1.00 ATOM 98 CA PRO 66 17.077 7.932 29.501 1.00 1.00 ATOM 99 CA THR 67 16.607 9.953 32.709 1.00 1.00 ATOM 100 CA LYS 68 13.993 12.274 31.230 1.00 1.00 ATOM 101 CA TYR 69 11.988 9.494 29.535 1.00 1.00 ATOM 102 CA GLY 70 13.923 10.425 26.320 1.00 1.00 ATOM 103 CA GLN 71 14.549 7.623 23.837 1.00 1.00 ATOM 104 CA VAL 72 18.241 6.879 23.293 1.00 1.00 ATOM 105 CA GLU 73 19.195 5.067 20.119 1.00 1.00 ATOM 106 CA THR 74 22.045 2.618 20.252 1.00 1.00 ATOM 107 CA ARG 75 23.790 1.702 17.001 1.00 1.00 ATOM 108 CA LEU 76 25.379 -1.771 17.291 1.00 1.00 ATOM 109 CA PHE 77 28.238 -2.918 14.984 1.00 1.00 ATOM 110 CA CYS 78 29.734 -6.433 14.902 1.00 1.00 ATOM 111 CA PRO 79 31.826 -8.466 12.466 1.00 1.00 ATOM 112 CA GLN 80 29.594 -10.485 10.118 1.00 1.00 ATOM 113 CA PRO 81 29.495 -14.210 10.826 1.00 1.00 ATOM 116 CA ASP 82 31.070 -16.449 20.384 1.00 1.00 ATOM 117 CA SER 83 32.018 -13.683 22.762 1.00 1.00 ATOM 118 CA PRO 84 33.917 -10.591 21.586 1.00 1.00 ATOM 119 CA ALA 85 35.411 -7.579 23.378 1.00 1.00 ATOM 120 CA THR 86 32.899 -4.718 23.598 1.00 1.00 ATOM 121 CA LEU 87 33.432 -0.996 23.098 1.00 1.00 ATOM 122 CA PHE 88 30.895 1.767 23.893 1.00 1.00 ATOM 123 CA TYR 89 31.664 4.719 21.615 1.00 1.00 ATOM 124 CA LEU 90 30.909 8.282 22.541 1.00 1.00 ATOM 125 CA HIS 91 31.434 10.699 19.670 1.00 1.00 ATOM 126 CA GLY 92 33.117 14.093 19.432 1.00 1.00 ATOM 127 CA GLY 93 31.758 17.628 18.924 1.00 1.00 ATOM 128 CA GLY 94 32.371 19.343 22.267 1.00 1.00 ATOM 129 CA PHE 95 29.346 17.474 23.712 1.00 1.00 ATOM 130 CA ILE 96 27.334 20.115 21.797 1.00 1.00 ATOM 131 CA LEU 97 27.504 19.647 18.003 1.00 1.00 ATOM 132 CA GLY 98 27.651 16.997 15.266 1.00 1.00 ATOM 133 CA ASN 99 25.113 14.258 14.521 1.00 1.00 ATOM 134 CA LEU 100 25.609 10.726 15.901 1.00 1.00 ATOM 135 CA ASP 101 24.719 8.711 12.817 1.00 1.00 ATOM 136 CA THR 102 27.031 10.164 10.179 1.00 1.00 ATOM 139 CA HIS 103 31.353 8.027 12.971 1.00 1.00 ATOM 140 CA ASP 104 30.094 4.950 11.070 1.00 1.00 ATOM 141 CA ARG 105 33.509 4.486 9.423 1.00 1.00 ATOM 142 CA ILE 106 35.222 4.551 12.783 1.00 1.00 ATOM 143 CA MET 107 32.780 2.022 14.351 1.00 1.00 ATOM 144 CA ARG 108 33.101 -0.252 11.266 1.00 1.00 ATOM 145 CA LEU 109 36.912 -0.155 11.505 1.00 1.00 ATOM 146 CA LEU 110 36.821 -1.224 15.155 1.00 1.00 ATOM 147 CA ALA 111 34.218 -3.938 14.648 1.00 1.00 ATOM 148 CA SER 112 36.064 -5.327 11.620 1.00 1.00 ATOM 149 CA TYR 113 39.153 -5.647 13.884 1.00 1.00 ATOM 150 CA GLN 115 37.110 -8.035 16.092 1.00 1.00 ATOM 151 CA CYS 116 34.981 -5.935 18.499 1.00 1.00 ATOM 152 CA THR 117 31.306 -5.366 19.198 1.00 1.00 ATOM 153 CA VAL 118 30.846 -1.583 19.099 1.00 1.00 ATOM 154 CA ILE 119 27.885 0.237 20.614 1.00 1.00 ATOM 155 CA GLY 120 27.621 3.817 19.440 1.00 1.00 ATOM 156 CA ILE 121 25.475 5.957 21.752 1.00 1.00 ATOM 157 CA ASP 122 23.168 8.664 20.467 1.00 1.00 ATOM 158 CA TYR 123 23.305 11.006 23.472 1.00 1.00 ATOM 159 CA THR 124 21.598 14.402 23.437 1.00 1.00 ATOM 160 CA LEU 125 23.888 17.160 22.223 1.00 1.00 ATOM 161 CA SER 126 23.719 20.457 24.142 1.00 1.00 ATOM 167 CA GLU 128 18.998 23.274 24.360 1.00 1.00 ATOM 168 CA ALA 129 20.267 20.362 26.528 1.00 1.00 ATOM 169 CA ARG 130 23.034 21.639 28.801 1.00 1.00 ATOM 170 CA PHE 131 24.969 19.528 31.326 1.00 1.00 ATOM 171 CA PRO 132 24.192 17.039 32.616 1.00 1.00 ATOM 172 CA GLN 133 21.807 15.583 29.999 1.00 1.00 ATOM 173 CA ALA 134 24.343 14.061 27.640 1.00 1.00 ATOM 174 CA ILE 135 26.447 12.441 30.374 1.00 1.00 ATOM 175 CA GLU 136 23.308 10.924 31.901 1.00 1.00 ATOM 176 CA GLU 137 22.442 9.534 28.469 1.00 1.00 ATOM 177 CA ILE 138 25.941 8.041 28.189 1.00 1.00 ATOM 178 CA VAL 139 25.773 6.463 31.666 1.00 1.00 ATOM 179 CA ALA 140 22.351 4.957 30.893 1.00 1.00 ATOM 180 CA ALA 141 23.773 3.339 27.783 1.00 1.00 ATOM 181 CA CYS 142 26.838 1.965 29.572 1.00 1.00 ATOM 182 CA CYS 143 24.755 0.424 32.352 1.00 1.00 ATOM 183 CA TYR 144 22.326 -1.078 29.772 1.00 1.00 ATOM 184 CA PHE 145 25.250 -2.636 27.883 1.00 1.00 ATOM 185 CA HIS 146 26.725 -4.013 31.115 1.00 1.00 ATOM 186 CA GLN 147 23.363 -5.674 31.911 1.00 1.00 ATOM 187 CA GLN 148 23.228 -7.127 28.434 1.00 1.00 ATOM 188 CA ALA 149 26.759 -8.551 28.277 1.00 1.00 ATOM 189 CA GLU 150 25.386 -12.032 27.838 1.00 1.00 ATOM 190 CA ASP 151 22.880 -11.301 25.087 1.00 1.00 ATOM 191 CA TYR 152 25.179 -8.892 23.221 1.00 1.00 ATOM 192 CA GLN 153 27.941 -11.532 23.508 1.00 1.00 ATOM 193 CA ILE 154 30.583 -9.359 25.217 1.00 1.00 ATOM 194 CA SER 157 33.699 -10.469 27.110 1.00 1.00 ATOM 195 CA ARG 158 34.467 -6.899 28.187 1.00 1.00 ATOM 196 CA ILE 159 33.158 -3.322 28.145 1.00 1.00 ATOM 197 CA GLY 160 35.524 -0.434 27.356 1.00 1.00 ATOM 198 CA PHE 161 34.323 3.113 26.854 1.00 1.00 ATOM 199 CA ALA 162 36.116 5.074 24.103 1.00 1.00 ATOM 200 CA GLY 163 35.618 8.448 22.442 1.00 1.00 ATOM 201 CA ASP 164 37.505 11.387 21.020 1.00 1.00 ATOM 202 CA SER 165 37.438 15.054 21.896 1.00 1.00 ATOM 203 CA ALA 166 33.992 15.918 23.380 1.00 1.00 ATOM 204 CA GLY 167 33.436 12.115 23.442 1.00 1.00 ATOM 205 CA ALA 168 36.655 11.605 25.359 1.00 1.00 ATOM 206 CA MET 169 35.189 14.120 27.923 1.00 1.00 ATOM 207 CA LEU 170 32.076 11.948 28.054 1.00 1.00 ATOM 208 CA ALA 171 33.887 8.632 28.314 1.00 1.00 ATOM 209 CA LEU 172 35.822 9.902 31.316 1.00 1.00 ATOM 210 CA ALA 173 32.826 11.755 32.886 1.00 1.00 ATOM 211 CA SER 174 30.600 8.669 32.519 1.00 1.00 ATOM 212 CA ALA 175 33.221 6.583 34.332 1.00 1.00 ATOM 213 CA LEU 176 33.501 9.099 37.210 1.00 1.00 ATOM 214 CA TRP 177 29.692 9.245 37.455 1.00 1.00 ATOM 215 CA LEU 178 29.535 5.409 37.564 1.00 1.00 ATOM 216 CA ARG 179 32.095 5.428 40.361 1.00 1.00 ATOM 217 CA ASP 180 29.993 7.947 42.360 1.00 1.00 ATOM 218 CA LYS 181 26.885 5.781 41.983 1.00 1.00 ATOM 219 CA GLN 182 28.491 2.471 42.970 1.00 1.00 ATOM 220 CA ILE 183 28.492 1.057 39.448 1.00 1.00 ATOM 221 CA CYS 185 32.197 1.203 38.447 1.00 1.00 ATOM 222 CA GLY 186 32.174 -2.570 37.818 1.00 1.00 ATOM 223 CA LYS 187 30.205 -1.911 34.617 1.00 1.00 ATOM 224 CA VAL 188 33.404 -0.443 33.001 1.00 1.00 ATOM 225 CA ALA 189 36.489 -2.624 32.333 1.00 1.00 ATOM 226 CA GLY 190 38.689 0.183 30.888 1.00 1.00 ATOM 227 CA VAL 191 38.601 3.666 29.274 1.00 1.00 ATOM 228 CA LEU 192 40.305 4.846 26.054 1.00 1.00 ATOM 229 CA LEU 193 40.205 8.645 26.009 1.00 1.00 ATOM 230 CA TRP 194 41.234 10.126 22.635 1.00 1.00 ATOM 231 CA TYR 195 42.287 13.824 22.297 1.00 1.00 ATOM 232 CA GLY 196 40.095 14.701 25.274 1.00 1.00 ATOM 233 CA LEU 197 38.357 18.064 25.572 1.00 1.00 ATOM 234 CA TYR 198 38.269 18.400 29.342 1.00 1.00 ATOM 235 CA GLY 199 39.525 21.760 30.754 1.00 1.00 ATOM 236 CA LEU 200 36.846 24.174 29.569 1.00 1.00 ATOM 237 CA ARG 201 39.570 26.811 29.732 1.00 1.00 ATOM 238 CA ASP 202 39.354 28.111 26.147 1.00 1.00 ATOM 239 CA SER 203 38.199 31.579 27.251 1.00 1.00 ATOM 240 CA VAL 204 40.942 32.003 29.877 1.00 1.00 ATOM 241 CA THR 205 43.271 34.924 29.210 1.00 1.00 ATOM 242 CA ARG 206 46.562 34.552 27.365 1.00 1.00 ATOM 243 CA ARG 207 48.776 34.509 30.490 1.00 1.00 ATOM 244 CA LEU 208 46.716 31.831 32.212 1.00 1.00 ATOM 245 CA LEU 209 46.746 29.763 28.991 1.00 1.00 ATOM 246 CA GLY 210 50.493 30.292 28.543 1.00 1.00 ATOM 247 CA GLY 211 51.420 29.188 32.072 1.00 1.00 ATOM 256 CA VAL 212 45.673 27.856 18.768 1.00 1.00 ATOM 257 CA TRP 213 44.217 28.320 15.281 1.00 1.00 ATOM 258 CA ASP 214 45.413 24.906 14.007 1.00 1.00 ATOM 259 CA GLY 215 42.097 23.584 12.638 1.00 1.00 ATOM 260 CA LEU 216 40.280 24.520 15.893 1.00 1.00 ATOM 261 CA THR 217 40.637 27.665 17.992 1.00 1.00 ATOM 262 CA GLN 218 39.838 28.906 21.483 1.00 1.00 ATOM 263 CA GLN 219 37.222 31.483 20.514 1.00 1.00 ATOM 264 CA ASP 220 34.965 28.877 18.970 1.00 1.00 ATOM 265 CA LEU 221 35.582 26.285 21.681 1.00 1.00 ATOM 266 CA GLN 222 34.633 28.908 24.312 1.00 1.00 ATOM 267 CA MET 223 31.192 29.168 22.635 1.00 1.00 ATOM 268 CA TYR 224 30.654 25.405 23.038 1.00 1.00 ATOM 269 CA GLU 225 31.613 25.698 26.729 1.00 1.00 ATOM 270 CA GLU 226 28.903 28.361 27.262 1.00 1.00 ATOM 271 CA ALA 227 26.353 26.130 25.527 1.00 1.00 ATOM 272 CA TYR 228 27.274 23.196 27.753 1.00 1.00 ATOM 273 CA LEU 229 27.386 25.166 31.030 1.00 1.00 ATOM 274 CA SER 230 25.503 28.389 30.379 1.00 1.00 ATOM 275 CA ASN 231 25.675 29.689 33.974 1.00 1.00 ATOM 276 CA ASP 232 29.350 28.807 34.409 1.00 1.00 ATOM 277 CA ALA 233 28.579 27.162 37.761 1.00 1.00 ATOM 278 CA ASP 234 30.014 23.806 36.703 1.00 1.00 ATOM 279 CA ARG 235 33.384 25.258 35.600 1.00 1.00 ATOM 280 CA GLU 236 35.297 23.248 38.252 1.00 1.00 ATOM 281 CA SER 237 32.972 20.277 38.484 1.00 1.00 ATOM 282 CA PRO 238 34.878 17.158 37.350 1.00 1.00 ATOM 283 CA TYR 239 31.760 15.536 35.905 1.00 1.00 ATOM 284 CA TYR 240 31.492 18.479 33.471 1.00 1.00 ATOM 285 CA CYS 241 35.235 19.132 33.054 1.00 1.00 ATOM 286 CA LEU 242 37.292 16.082 34.093 1.00 1.00 ATOM 287 CA PHE 243 40.522 18.144 34.157 1.00 1.00 ATOM 288 CA ASN 244 39.479 19.403 37.624 1.00 1.00 ATOM 289 CA ASN 245 39.096 15.890 39.140 1.00 1.00 ATOM 290 CA ASP 246 41.221 15.550 42.267 1.00 1.00 ATOM 291 CA LEU 247 43.639 12.630 42.730 1.00 1.00 ATOM 294 CA THR 248 40.608 9.229 40.350 1.00 1.00 ATOM 295 CA ARG 249 41.721 6.557 42.866 1.00 1.00 ATOM 296 CA GLU 250 40.455 3.064 41.991 1.00 1.00 ATOM 297 CA VAL 251 39.548 3.591 38.309 1.00 1.00 ATOM 298 CA PRO 252 40.105 0.804 35.794 1.00 1.00 ATOM 299 CA PRO 253 42.928 0.919 33.282 1.00 1.00 ATOM 300 CA CYS 254 43.140 3.966 31.031 1.00 1.00 ATOM 301 CA PHE 255 44.752 4.984 27.763 1.00 1.00 ATOM 302 CA ILE 256 45.065 8.708 27.048 1.00 1.00 ATOM 303 CA ALA 257 46.030 9.640 23.479 1.00 1.00 ATOM 304 CA GLY 258 46.603 13.268 22.488 1.00 1.00 ATOM 305 CA ALA 259 47.796 14.829 19.237 1.00 1.00 ATOM 306 CA GLU 260 50.937 16.930 18.959 1.00 1.00 ATOM 307 CA PHE 261 49.512 19.844 16.899 1.00 1.00 ATOM 308 CA ASP 262 46.237 20.098 18.869 1.00 1.00 ATOM 309 CA PRO 263 45.584 23.013 21.309 1.00 1.00 ATOM 310 CA LEU 264 43.938 20.398 23.630 1.00 1.00 ATOM 311 CA LEU 265 47.156 18.407 23.880 1.00 1.00 ATOM 312 CA ASP 266 48.394 19.639 27.255 1.00 1.00 ATOM 313 CA ASP 267 45.122 19.145 29.243 1.00 1.00 ATOM 314 CA SER 268 45.006 15.512 28.148 1.00 1.00 ATOM 315 CA ARG 269 48.630 14.996 29.240 1.00 1.00 ATOM 316 CA LEU 270 47.923 16.799 32.552 1.00 1.00 ATOM 317 CA LEU 271 45.007 14.394 33.128 1.00 1.00 ATOM 318 CA TYR 272 47.205 11.381 32.348 1.00 1.00 ATOM 319 CA GLN 273 49.924 12.431 34.827 1.00 1.00 ATOM 320 CA THR 274 47.291 12.868 37.549 1.00 1.00 ATOM 321 CA LEU 275 45.880 9.401 36.866 1.00 1.00 ATOM 322 CA ALA 276 49.350 7.954 37.335 1.00 1.00 ATOM 323 CA ALA 277 49.798 9.856 40.598 1.00 1.00 ATOM 324 CA HIS 278 46.467 8.338 41.733 1.00 1.00 ATOM 325 CA GLN 279 47.729 4.759 41.102 1.00 1.00 ATOM 326 CA GLN 280 45.630 4.064 38.001 1.00 1.00 ATOM 327 CA PRO 281 47.243 1.900 35.313 1.00 1.00 ATOM 328 CA CYS 282 47.428 4.566 32.550 1.00 1.00 ATOM 329 CA GLU 283 49.490 4.568 29.302 1.00 1.00 ATOM 330 CA PHE 284 49.607 7.985 27.584 1.00 1.00 ATOM 331 CA LYS 285 50.882 8.842 24.087 1.00 1.00 ATOM 332 CA LEU 286 51.382 11.928 21.892 1.00 1.00 ATOM 333 CA TYR 287 50.690 11.131 18.205 1.00 1.00 ATOM 334 CA PRO 288 53.245 13.098 16.184 1.00 1.00 ATOM 335 CA GLY 289 52.395 15.414 13.285 1.00 1.00 ATOM 336 CA THR 290 48.603 15.325 13.762 1.00 1.00 ATOM 337 CA LEU 291 46.121 18.146 14.235 1.00 1.00 ATOM 338 CA HIS 292 43.047 17.608 16.441 1.00 1.00 ATOM 339 CA ALA 293 40.903 14.727 15.069 1.00 1.00 ATOM 340 CA PHE 294 43.347 14.142 12.124 1.00 1.00 ATOM 341 CA LEU 295 43.375 10.356 12.270 1.00 1.00 ATOM 342 CA HIS 296 39.575 9.884 12.147 1.00 1.00 ATOM 343 CA TYR 297 38.523 12.885 10.041 1.00 1.00 ATOM 344 CA SER 298 41.528 13.084 7.650 1.00 1.00 ATOM 346 CA ARG 299 42.090 9.400 3.699 1.00 1.00 ATOM 347 CA MET 300 45.386 11.322 3.802 1.00 1.00 ATOM 348 CA MET 301 46.907 9.611 6.817 1.00 1.00 ATOM 349 CA LYS 302 46.578 5.855 6.479 1.00 1.00 ATOM 350 CA THR 303 49.375 4.929 8.912 1.00 1.00 ATOM 351 CA ALA 304 47.974 7.253 11.646 1.00 1.00 ATOM 352 CA ASP 305 44.532 5.668 11.282 1.00 1.00 ATOM 353 CA GLU 306 45.993 2.158 11.305 1.00 1.00 ATOM 354 CA ALA 307 47.882 2.873 14.538 1.00 1.00 ATOM 355 CA LEU 308 44.763 4.242 16.327 1.00 1.00 ATOM 356 CA ARG 309 42.574 1.278 15.247 1.00 1.00 ATOM 357 CA ASP 310 45.230 -1.197 16.474 1.00 1.00 ATOM 358 CA GLY 311 45.566 0.504 19.831 1.00 1.00 ATOM 359 CA ALA 312 41.814 0.947 20.531 1.00 1.00 ATOM 360 CA GLN 313 40.771 -2.511 19.356 1.00 1.00 TER END ################################ # # # END # # # ################################ From mailer@bialko.llnl.gov Wed Aug 7 05:14:18 2002 Return-Path: Received: from bialko.llnl.gov (bialko.llnl.gov [134.9.175.2]) by services.cse.ucsc.edu (8.12.1/8.12.1) with ESMTP id g77CEIeJ014573 for ; Wed, 7 Aug 2002 05:14:18 -0700 (PDT) Received: (from mailer@localhost) by bialko.llnl.gov (8.9.3/LLNL-4.0) id FAA10064985 for karplus@soe.ucsc.edu; Wed, 7 Aug 2002 05:14:13 -0700 (PDT) Date: Wed, 7 Aug 2002 05:14:13 -0700 (PDT) From: Automatic Reply Message-Id: <200208071214.FAA10064985@bialko.llnl.gov> To: karplus@soe.ucsc.edu Subject: T0158 TS samt02.pdb 3 X-SpamBouncer: 1.4 (10/07/01) X-SBNote: From Admin X-SBNote: FROM_DAEMON/Listserv X-SBRule: Turkish ISO 8859-3/8859-9 X-SBPass: No Freemail Filtering X-SBClass: Blocked # # Protein Structure Prediction Center, LLNL, Livermore, CA # Verification system Wed Aug 7 04:46:38 PDT 2002 by Adam Zemla # # The PIN number of your submission is: PIN_598340_19369 # (PIN number is not an ACCESSION CODE) # Thank you for your submission. Your prediction has been accepted with an ACCESSION CODE: T0158TS189_3 Current information on models submitted in prediction T0158TS189 MODEL_INDEX PIN CODE DATE E-mail T0158TS189_3 PIN_598340_19369 5035-2079-5263 08/07/02 04:46:38 casp5@bialko.llnl.gov T0158TS189_1 PIN_574226_19359 5035-2079-5263 08/07/02 04:43:38 casp5@bialko.llnl.gov T0158TS189_2 PIN_502991_19336 5035-2079-5263 08/07/02 04:36:50 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 T0158 MODEL_INDEX PIN CODE DATE E-mail T0158TS189_1 PIN_574226_19359 5035-2079-5263 08/07/02 04:43:38 casp5@bialko.llnl.gov T0158TS189_2 PIN_502991_19336 5035-2079-5263 08/07/02 04:36:50 casp5@bialko.llnl.gov T0158TS189_3 PIN_598340_19369 5035-2079-5263 08/07/02 04:46:38 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 T0158 AUTHOR 5035-2079-5263 # Reading MODEL 3 PARENT 1QE3_A # Loading PARENT structure: 1qe3 (chain: A) # Number of residues in PARENT structure: 467 # Reading prediction format TS (DONE) # Checking the TS prediction MODEL 3 # IMPORTANT NOTE! Not complete main chain atoms for residue L 7 # !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! # # 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 8 # IMPORTANT NOTE! Not complete main chain atoms for residue V 9 # IMPORTANT NOTE! Not complete main chain atoms for residue L 10 # IMPORTANT NOTE! Not complete main chain atoms for residue D 11 # IMPORTANT NOTE! Not complete main chain atoms for residue L 12 # IMPORTANT NOTE! Not complete main chain atoms for residue I 13 # IMPORTANT NOTE! Not complete main chain atoms for residue S 14 # IMPORTANT NOTE! Not complete main chain atoms for residue A 15 # IMPORTANT NOTE! Not complete main chain atoms for residue E 16 # IMPORTANT NOTE! Not complete main chain atoms for residue M 17 # IMPORTANT NOTE! Not complete main chain atoms for residue K 18 # IMPORTANT NOTE! Not complete main chain atoms for residue T 19 # IMPORTANT NOTE! Not complete main chain atoms for residue V 20 # IMPORTANT NOTE! Not complete main chain atoms for residue V 21 # IMPORTANT NOTE! Not complete main chain atoms for residue N 22 # IMPORTANT NOTE! Not complete main chain atoms for residue T 23 # IMPORTANT NOTE! Not complete main chain atoms for residue L 24 # IMPORTANT NOTE! Not complete main chain atoms for residue Q 25 # IMPORTANT NOTE! Not complete main chain atoms for residue P 26 # IMPORTANT NOTE! Not complete main chain atoms for residue D 27 # IMPORTANT NOTE! Not complete main chain atoms for residue L 28 # IMPORTANT NOTE! Not complete main chain atoms for residue P 29 # IMPORTANT NOTE! Not complete main chain atoms for residue P 30 # IMPORTANT NOTE! Not complete main chain atoms for residue W 31 # IMPORTANT NOTE! Not complete main chain atoms for residue P 32 # IMPORTANT NOTE! Not complete main chain atoms for residue A 33 # IMPORTANT NOTE! Not complete main chain atoms for residue T 34 # IMPORTANT NOTE! Not complete main chain atoms for residue G 35 # IMPORTANT NOTE! Not complete main chain atoms for residue T 36 # IMPORTANT NOTE! Not complete main chain atoms for residue I 37 # IMPORTANT NOTE! Not complete main chain atoms for residue A 38 # IMPORTANT NOTE! Not complete main chain atoms for residue E 39 # IMPORTANT NOTE! Not complete main chain atoms for residue Q 40 # IMPORTANT NOTE! Not complete main chain atoms for residue R 41 # IMPORTANT NOTE! Not complete main chain atoms for residue Q 42 # IMPORTANT NOTE! Not complete main chain atoms for residue Y 43 # IMPORTANT NOTE! Not complete main chain atoms for residue Y 44 # IMPORTANT NOTE! Not complete main chain atoms for residue W 51 # IMPORTANT NOTE! Not complete main chain atoms for residue N 52 # IMPORTANT NOTE! Not complete main chain atoms for residue A 53 # IMPORTANT NOTE! Not complete main chain atoms for residue G 54 # IMPORTANT NOTE! Not complete main chain atoms for residue M 64 # IMPORTANT NOTE! Not complete main chain atoms for residue V 65 # IMPORTANT NOTE! Not complete main chain atoms for residue P 66 # IMPORTANT NOTE! Not complete main chain atoms for residue T 67 # IMPORTANT NOTE! Not complete main chain atoms for residue K 68 # IMPORTANT NOTE! Not complete main chain atoms for residue Y 69 # IMPORTANT NOTE! Not complete main chain atoms for residue G 70 # IMPORTANT NOTE! Not complete main chain atoms for residue Q 71 # IMPORTANT NOTE! Not complete main chain atoms for residue V 72 # IMPORTANT NOTE! Not complete main chain atoms for residue E 73 # IMPORTANT NOTE! Not complete main chain atoms for residue T 74 # IMPORTANT NOTE! Not complete main chain atoms for residue R 75 # IMPORTANT NOTE! Not complete main chain atoms for residue L 76 # IMPORTANT NOTE! Not complete main chain atoms for residue F 77 # IMPORTANT NOTE! Not complete main chain atoms for residue C 78 # IMPORTANT NOTE! Not complete main chain atoms for residue P 79 # IMPORTANT NOTE! Not complete main chain atoms for residue Q 80 # IMPORTANT NOTE! Not complete main chain atoms for residue P 81 # IMPORTANT NOTE! Not complete main chain atoms for residue D 82 # IMPORTANT NOTE! Not complete main chain atoms for residue S 83 # IMPORTANT NOTE! Not complete main chain atoms for residue P 84 # IMPORTANT NOTE! Not complete main chain atoms for residue A 85 # IMPORTANT NOTE! Not complete main chain atoms for residue T 86 # IMPORTANT NOTE! Not complete main chain atoms for residue L 87 # IMPORTANT NOTE! Not complete main chain atoms for residue F 88 # IMPORTANT NOTE! Not complete main chain atoms for residue Y 89 # IMPORTANT NOTE! Not complete main chain atoms for residue L 90 # IMPORTANT NOTE! Not complete main chain atoms for residue H 91 # IMPORTANT NOTE! Not complete main chain atoms for residue G 92 # IMPORTANT NOTE! Not complete main chain atoms for residue G 93 # IMPORTANT NOTE! Not complete main chain atoms for residue G 94 # IMPORTANT NOTE! Not complete main chain atoms for residue F 95 # IMPORTANT NOTE! Not complete main chain atoms for residue I 96 # IMPORTANT NOTE! Not complete main chain atoms for residue L 97 # IMPORTANT NOTE! Not complete main chain atoms for residue G 98 # IMPORTANT NOTE! Not complete main chain atoms for residue N 99 # IMPORTANT NOTE! Not complete main chain atoms for residue L 100 # IMPORTANT NOTE! Not complete main chain atoms for residue D 101 # IMPORTANT NOTE! Not complete main chain atoms for residue T 102 # IMPORTANT NOTE! Not complete main chain atoms for residue H 103 # IMPORTANT NOTE! Not complete main chain atoms for residue D 104 # IMPORTANT NOTE! Not complete main chain atoms for residue R 105 # IMPORTANT NOTE! Not complete main chain atoms for residue I 106 # IMPORTANT NOTE! Not complete main chain atoms for residue M 107 # IMPORTANT NOTE! Not complete main chain atoms for residue R 108 # IMPORTANT NOTE! Not complete main chain atoms for residue L 109 # IMPORTANT NOTE! Not complete main chain atoms for residue L 110 # IMPORTANT NOTE! Not complete main chain atoms for residue A 111 # IMPORTANT NOTE! Not complete main chain atoms for residue S 112 # IMPORTANT NOTE! Not complete main chain atoms for residue Y 113 # IMPORTANT NOTE! Not complete main chain atoms for residue S 114 # IMPORTANT NOTE! Not complete main chain atoms for residue Q 115 # IMPORTANT NOTE! Not complete main chain atoms for residue C 116 # IMPORTANT NOTE! Not complete main chain atoms for residue T 117 # IMPORTANT NOTE! Not complete main chain atoms for residue V 118 # IMPORTANT NOTE! Not complete main chain atoms for residue I 119 # IMPORTANT NOTE! Not complete main chain atoms for residue G 120 # IMPORTANT NOTE! Not complete main chain atoms for residue I 121 # IMPORTANT NOTE! Not complete main chain atoms for residue D 122 # IMPORTANT NOTE! Not complete main chain atoms for residue Y 123 # IMPORTANT NOTE! Not complete main chain atoms for residue T 124 # IMPORTANT NOTE! Not complete main chain atoms for residue L 125 # IMPORTANT NOTE! Not complete main chain atoms for residue S 126 # IMPORTANT NOTE! Not complete main chain atoms for residue E 128 # IMPORTANT NOTE! Not complete main chain atoms for residue A 129 # IMPORTANT NOTE! Not complete main chain atoms for residue R 130 # IMPORTANT NOTE! Not complete main chain atoms for residue F 131 # IMPORTANT NOTE! Not complete main chain atoms for residue P 132 # IMPORTANT NOTE! Not complete main chain atoms for residue Q 133 # IMPORTANT NOTE! Not complete main chain atoms for residue A 134 # IMPORTANT NOTE! Not complete main chain atoms for residue I 135 # IMPORTANT NOTE! Not complete main chain atoms for residue E 136 # IMPORTANT NOTE! Not complete main chain atoms for residue E 137 # IMPORTANT NOTE! Not complete main chain atoms for residue I 138 # IMPORTANT NOTE! Not complete main chain atoms for residue V 139 # IMPORTANT NOTE! Not complete main chain atoms for residue A 140 # IMPORTANT NOTE! Not complete main chain atoms for residue A 141 # IMPORTANT NOTE! Not complete main chain atoms for residue C 142 # IMPORTANT NOTE! Not complete main chain atoms for residue C 143 # IMPORTANT NOTE! Not complete main chain atoms for residue Y 144 # IMPORTANT NOTE! Not complete main chain atoms for residue F 145 # IMPORTANT NOTE! Not complete main chain atoms for residue H 146 # IMPORTANT NOTE! Not complete main chain atoms for residue Q 147 # IMPORTANT NOTE! Not complete main chain atoms for residue Q 148 # IMPORTANT NOTE! Not complete main chain atoms for residue A 149 # IMPORTANT NOTE! Not complete main chain atoms for residue E 150 # IMPORTANT NOTE! Not complete main chain atoms for residue D 151 # IMPORTANT NOTE! Not complete main chain atoms for residue Y 152 # IMPORTANT NOTE! Not complete main chain atoms for residue Q 153 # IMPORTANT NOTE! Not complete main chain atoms for residue I 154 # IMPORTANT NOTE! Not complete main chain atoms for residue N 155 # IMPORTANT NOTE! Not complete main chain atoms for residue M 156 # IMPORTANT NOTE! Not complete main chain atoms for residue S 157 # IMPORTANT NOTE! Not complete main chain atoms for residue R 158 # IMPORTANT NOTE! Not complete main chain atoms for residue I 159 # IMPORTANT NOTE! Not complete main chain atoms for residue G 160 # IMPORTANT NOTE! Not complete main chain atoms for residue F 161 # IMPORTANT NOTE! Not complete main chain atoms for residue A 162 # IMPORTANT NOTE! Not complete main chain atoms for residue G 163 # IMPORTANT NOTE! Not complete main chain atoms for residue D 164 # IMPORTANT NOTE! Not complete main chain atoms for residue S 165 # IMPORTANT NOTE! Not complete main chain atoms for residue A 166 # IMPORTANT NOTE! Not complete main chain atoms for residue G 167 # IMPORTANT NOTE! Not complete main chain atoms for residue A 168 # IMPORTANT NOTE! Not complete main chain atoms for residue M 169 # IMPORTANT NOTE! Not complete main chain atoms for residue L 170 # IMPORTANT NOTE! Not complete main chain atoms for residue A 171 # IMPORTANT NOTE! Not complete main chain atoms for residue L 172 # IMPORTANT NOTE! Not complete main chain atoms for residue A 173 # IMPORTANT NOTE! Not complete main chain atoms for residue S 174 # IMPORTANT NOTE! Not complete main chain atoms for residue A 175 # IMPORTANT NOTE! Not complete main chain atoms for residue L 176 # IMPORTANT NOTE! Not complete main chain atoms for residue W 177 # IMPORTANT NOTE! Not complete main chain atoms for residue L 178 # IMPORTANT NOTE! Not complete main chain atoms for residue R 179 # IMPORTANT NOTE! Not complete main chain atoms for residue D 180 # IMPORTANT NOTE! Not complete main chain atoms for residue K 181 # IMPORTANT NOTE! Not complete main chain atoms for residue Q 182 # IMPORTANT NOTE! Not complete main chain atoms for residue I 183 # IMPORTANT NOTE! Not complete main chain atoms for residue V 188 # IMPORTANT NOTE! Not complete main chain atoms for residue A 189 # IMPORTANT NOTE! Not complete main chain atoms for residue G 190 # IMPORTANT NOTE! Not complete main chain atoms for residue V 191 # IMPORTANT NOTE! Not complete main chain atoms for residue L 192 # IMPORTANT NOTE! Not complete main chain atoms for residue L 193 # IMPORTANT NOTE! Not complete main chain atoms for residue W 194 # IMPORTANT NOTE! Not complete main chain atoms for residue Y 195 # IMPORTANT NOTE! Not complete main chain atoms for residue G 196 # IMPORTANT NOTE! Not complete main chain atoms for residue L 197 # IMPORTANT NOTE! Not complete main chain atoms for residue Y 198 # IMPORTANT NOTE! Not complete main chain atoms for residue G 199 # IMPORTANT NOTE! Not complete main chain atoms for residue L 200 # IMPORTANT NOTE! Not complete main chain atoms for residue R 201 # IMPORTANT NOTE! Not complete main chain atoms for residue D 202 # IMPORTANT NOTE! Not complete main chain atoms for residue S 203 # IMPORTANT NOTE! Not complete main chain atoms for residue Q 218 # IMPORTANT NOTE! Not complete main chain atoms for residue Q 219 # IMPORTANT NOTE! Not complete main chain atoms for residue D 220 # IMPORTANT NOTE! Not complete main chain atoms for residue L 221 # IMPORTANT NOTE! Not complete main chain atoms for residue Q 222 # IMPORTANT NOTE! Not complete main chain atoms for residue M 223 # IMPORTANT NOTE! Not complete main chain atoms for residue Y 224 # IMPORTANT NOTE! Not complete main chain atoms for residue E 225 # IMPORTANT NOTE! Not complete main chain atoms for residue E 226 # IMPORTANT NOTE! Not complete main chain atoms for residue A 227 # IMPORTANT NOTE! Not complete main chain atoms for residue Y 228 # IMPORTANT NOTE! Not complete main chain atoms for residue L 229 # IMPORTANT NOTE! Not complete main chain atoms for residue S 230 # IMPORTANT NOTE! Not complete main chain atoms for residue N 231 # IMPORTANT NOTE! Not complete main chain atoms for residue D 232 # IMPORTANT NOTE! Not complete main chain atoms for residue A 233 # IMPORTANT NOTE! Not complete main chain atoms for residue D 234 # IMPORTANT NOTE! Not complete main chain atoms for residue R 235 # IMPORTANT NOTE! Not complete main chain atoms for residue E 236 # IMPORTANT NOTE! Not complete main chain atoms for residue S 237 # IMPORTANT NOTE! Not complete main chain atoms for residue L 242 # IMPORTANT NOTE! Not complete main chain atoms for residue F 243 # IMPORTANT NOTE! Not complete main chain atoms for residue N 244 # IMPORTANT NOTE! Not complete main chain atoms for residue N 245 # IMPORTANT NOTE! Not complete main chain atoms for residue D 246 # IMPORTANT NOTE! Not complete main chain atoms for residue L 247 # IMPORTANT NOTE! Not complete main chain atoms for residue T 248 # IMPORTANT NOTE! Not complete main chain atoms for residue R 249 # IMPORTANT NOTE! Not complete main chain atoms for residue E 250 # IMPORTANT NOTE! Not complete main chain atoms for residue V 251 # IMPORTANT NOTE! Not complete main chain atoms for residue P 252 # IMPORTANT NOTE! Not complete main chain atoms for residue P 253 # IMPORTANT NOTE! Not complete main chain atoms for residue C 254 # IMPORTANT NOTE! Not complete main chain atoms for residue F 255 # IMPORTANT NOTE! Not complete main chain atoms for residue I 256 # IMPORTANT NOTE! Not complete main chain atoms for residue A 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 E 260 # IMPORTANT NOTE! Not complete main chain atoms for residue F 261 # IMPORTANT NOTE! Not complete main chain atoms for residue D 262 # Checking the TS prediction MODEL 3 (DONE) # MODEL index: 3 # Target name: T0158 # Total number of residues in target: 319 # Total number of residues in model: 218 # Total number of atoms in model: 218 # Number of atoms with 1.0 occupancy: 218 # Number of fragments in model: 1 # Number of METHOD records: 1 # No errors. # Number of Warnings: 218 ################################ # # # SUBMISSION # # # ################################ # # # BEGIN # # # ################################ PFRMAT TS TARGET T0158 AUTHOR 5035-2079-5263 METHOD CAFASP MODEL 3 PARENT 1QE3_A ATOM 24 CA LEU 7 9.481 41.190 30.695 1.00 1.00 ATOM 25 CA PRO 8 6.865 43.270 32.480 1.00 1.00 ATOM 26 CA VAL 9 3.094 43.309 32.143 1.00 1.00 ATOM 27 CA LEU 10 2.499 39.899 30.573 1.00 1.00 ATOM 28 CA ASP 11 -1.231 39.049 30.771 1.00 1.00 ATOM 29 CA LEU 12 -1.879 35.661 32.371 1.00 1.00 ATOM 30 CA ILE 13 -5.665 35.857 32.514 1.00 1.00 ATOM 31 CA SER 14 -8.604 37.677 30.950 1.00 1.00 ATOM 32 CA ALA 15 -9.169 41.029 32.686 1.00 1.00 ATOM 33 CA GLU 16 -11.627 40.145 35.511 1.00 1.00 ATOM 34 CA MET 17 -13.947 43.030 34.654 1.00 1.00 ATOM 35 CA LYS 18 -17.688 43.248 34.024 1.00 1.00 ATOM 36 CA THR 19 -19.250 39.810 33.760 1.00 1.00 ATOM 37 CA VAL 20 -15.902 38.264 34.702 1.00 1.00 ATOM 38 CA VAL 21 -15.874 40.014 38.049 1.00 1.00 ATOM 39 CA ASN 22 -16.361 37.497 40.892 1.00 1.00 ATOM 40 CA THR 23 -15.588 34.575 38.600 1.00 1.00 ATOM 41 CA LEU 24 -12.588 32.258 38.420 1.00 1.00 ATOM 42 CA GLN 25 -9.702 33.472 36.238 1.00 1.00 ATOM 43 CA PRO 26 -10.065 32.731 32.521 1.00 1.00 ATOM 44 CA ASP 27 -7.447 32.555 29.753 1.00 1.00 ATOM 45 CA LEU 28 -6.786 35.931 28.124 1.00 1.00 ATOM 46 CA PRO 29 -7.702 36.409 24.465 1.00 1.00 ATOM 47 CA PRO 30 -4.802 35.529 22.173 1.00 1.00 ATOM 48 CA TRP 31 -2.977 38.291 20.301 1.00 1.00 ATOM 49 CA PRO 32 -1.180 38.056 16.952 1.00 1.00 ATOM 50 CA ALA 33 1.286 40.940 17.252 1.00 1.00 ATOM 51 CA THR 34 4.254 41.475 19.571 1.00 1.00 ATOM 52 CA GLY 35 3.429 42.898 22.999 1.00 1.00 ATOM 53 CA THR 36 5.928 45.487 24.225 1.00 1.00 ATOM 54 CA ILE 37 6.434 43.952 27.672 1.00 1.00 ATOM 55 CA ALA 38 8.603 46.699 29.154 1.00 1.00 ATOM 56 CA GLU 39 6.101 48.302 31.519 1.00 1.00 ATOM 57 CA GLN 40 4.182 47.008 34.526 1.00 1.00 ATOM 58 CA ARG 41 0.462 46.511 34.161 1.00 1.00 ATOM 59 CA GLN 42 -2.069 48.209 36.476 1.00 1.00 ATOM 60 CA TYR 43 -2.251 47.031 40.085 1.00 1.00 ATOM 61 CA TYR 44 -5.461 45.867 41.732 1.00 1.00 ATOM 62 CA TRP 51 -7.629 48.730 43.073 1.00 1.00 ATOM 63 CA ASN 52 -6.786 49.386 46.720 1.00 1.00 ATOM 64 CA ALA 53 -6.722 52.098 49.420 1.00 1.00 ATOM 65 CA GLY 54 -3.854 54.558 48.994 1.00 1.00 ATOM 75 CA MET 64 1.441 56.631 42.145 1.00 1.00 ATOM 76 CA VAL 65 1.104 53.427 40.067 1.00 1.00 ATOM 77 CA PRO 66 -2.062 53.069 37.994 1.00 1.00 ATOM 78 CA THR 67 -4.922 50.999 39.419 1.00 1.00 ATOM 79 CA LYS 68 -7.498 48.898 37.562 1.00 1.00 ATOM 80 CA TYR 69 -9.445 45.655 37.941 1.00 1.00 ATOM 81 CA GLY 70 -7.517 44.824 34.760 1.00 1.00 ATOM 82 CA GLN 71 -4.513 43.813 36.858 1.00 1.00 ATOM 83 CA VAL 72 -3.750 40.150 36.202 1.00 1.00 ATOM 84 CA GLU 73 -0.166 40.361 34.982 1.00 1.00 ATOM 85 CA THR 74 3.099 38.542 35.623 1.00 1.00 ATOM 86 CA ARG 75 6.638 39.915 35.327 1.00 1.00 ATOM 87 CA LEU 76 9.739 37.874 34.533 1.00 1.00 ATOM 88 CA PHE 77 13.363 38.538 35.487 1.00 1.00 ATOM 89 CA CYS 78 16.024 36.216 34.057 1.00 1.00 ATOM 90 CA PRO 79 19.842 36.374 34.160 1.00 1.00 ATOM 91 CA GLN 80 21.609 37.089 30.867 1.00 1.00 ATOM 92 CA PRO 81 23.716 33.945 30.866 1.00 1.00 ATOM 95 CA ASP 82 19.443 26.993 30.462 1.00 1.00 ATOM 96 CA SER 83 16.634 25.264 32.413 1.00 1.00 ATOM 97 CA PRO 84 16.983 27.548 35.434 1.00 1.00 ATOM 98 CA ALA 85 15.264 27.228 38.822 1.00 1.00 ATOM 99 CA THR 86 12.212 29.507 38.961 1.00 1.00 ATOM 100 CA LEU 87 11.160 31.503 42.039 1.00 1.00 ATOM 101 CA PHE 88 7.577 32.818 42.019 1.00 1.00 ATOM 102 CA TYR 89 6.741 35.656 44.412 1.00 1.00 ATOM 103 CA LEU 90 3.363 36.191 46.073 1.00 1.00 ATOM 104 CA HIS 91 3.224 39.576 47.807 1.00 1.00 ATOM 105 CA GLY 92 1.570 40.293 51.128 1.00 1.00 ATOM 106 CA GLY 93 -0.643 43.147 52.265 1.00 1.00 ATOM 107 CA GLY 94 -3.420 41.704 54.444 1.00 1.00 ATOM 108 CA PHE 95 -5.264 40.566 51.309 1.00 1.00 ATOM 109 CA ILE 96 -6.298 44.083 50.248 1.00 1.00 ATOM 110 CA LEU 97 -2.977 45.862 49.596 1.00 1.00 ATOM 111 CA GLY 98 0.114 45.353 47.456 1.00 1.00 ATOM 112 CA ASN 99 1.335 44.418 44.005 1.00 1.00 ATOM 113 CA LEU 100 4.006 42.176 42.558 1.00 1.00 ATOM 114 CA ASP 101 5.373 45.259 40.838 1.00 1.00 ATOM 115 CA THR 102 6.262 47.164 44.003 1.00 1.00 ATOM 116 CA HIS 103 9.921 48.339 43.918 1.00 1.00 ATOM 117 CA ASP 104 10.804 46.156 46.909 1.00 1.00 ATOM 118 CA ARG 105 10.048 43.078 44.808 1.00 1.00 ATOM 119 CA ILE 106 12.097 43.971 41.740 1.00 1.00 ATOM 120 CA MET 107 13.704 40.627 40.949 1.00 1.00 ATOM 121 CA ARG 108 16.753 41.815 39.012 1.00 1.00 ATOM 122 CA LEU 109 19.312 41.443 41.804 1.00 1.00 ATOM 123 CA LEU 110 18.034 38.022 42.871 1.00 1.00 ATOM 124 CA ALA 111 17.963 36.826 39.266 1.00 1.00 ATOM 125 CA SER 112 21.522 37.965 38.529 1.00 1.00 ATOM 126 CA TYR 113 23.072 36.859 41.818 1.00 1.00 ATOM 127 CA SER 114 21.413 33.460 42.007 1.00 1.00 ATOM 128 CA GLN 115 21.207 32.795 38.274 1.00 1.00 ATOM 129 CA CYS 116 17.558 31.893 38.742 1.00 1.00 ATOM 130 CA THR 117 14.408 33.220 37.121 1.00 1.00 ATOM 131 CA VAL 118 12.176 35.397 39.292 1.00 1.00 ATOM 132 CA ILE 119 8.485 35.854 38.564 1.00 1.00 ATOM 133 CA GLY 120 6.333 38.477 40.288 1.00 1.00 ATOM 134 CA ILE 121 2.583 38.870 39.871 1.00 1.00 ATOM 135 CA ASP 122 -0.663 40.539 40.881 1.00 1.00 ATOM 136 CA TYR 123 -3.753 38.735 42.144 1.00 1.00 ATOM 137 CA THR 124 -7.217 40.096 42.941 1.00 1.00 ATOM 138 CA LEU 125 -7.382 41.898 46.287 1.00 1.00 ATOM 139 CA SER 126 -9.955 43.170 48.756 1.00 1.00 ATOM 152 CA GLU 128 -21.441 30.730 39.228 1.00 1.00 ATOM 153 CA ALA 129 -19.214 32.823 41.474 1.00 1.00 ATOM 154 CA ARG 130 -16.042 31.450 43.006 1.00 1.00 ATOM 155 CA PHE 131 -14.715 32.041 46.497 1.00 1.00 ATOM 156 CA PRO 132 -11.015 32.675 47.184 1.00 1.00 ATOM 157 CA GLN 133 -10.635 34.434 43.840 1.00 1.00 ATOM 158 CA ALA 134 -7.266 35.914 44.772 1.00 1.00 ATOM 159 CA ILE 135 -5.919 32.442 45.480 1.00 1.00 ATOM 160 CA GLU 136 -7.362 31.128 42.205 1.00 1.00 ATOM 161 CA GLU 137 -5.542 33.965 40.440 1.00 1.00 ATOM 162 CA ILE 138 -2.287 32.950 42.107 1.00 1.00 ATOM 163 CA VAL 139 -2.894 29.368 41.008 1.00 1.00 ATOM 164 CA ALA 140 -3.588 30.520 37.452 1.00 1.00 ATOM 165 CA ALA 141 -0.319 32.470 37.509 1.00 1.00 ATOM 166 CA CYS 142 1.511 29.355 38.694 1.00 1.00 ATOM 167 CA CYS 143 -0.139 27.371 35.902 1.00 1.00 ATOM 168 CA TYR 144 1.021 30.066 33.480 1.00 1.00 ATOM 169 CA PHE 145 4.550 29.576 34.806 1.00 1.00 ATOM 170 CA HIS 146 4.310 25.803 34.348 1.00 1.00 ATOM 171 CA GLN 147 3.135 26.197 30.742 1.00 1.00 ATOM 172 CA GLN 148 5.328 29.116 29.660 1.00 1.00 ATOM 173 CA ALA 149 8.482 29.510 31.709 1.00 1.00 ATOM 174 CA GLU 150 10.540 27.121 29.578 1.00 1.00 ATOM 175 CA ASP 151 10.260 29.689 26.763 1.00 1.00 ATOM 176 CA TYR 152 11.960 32.194 29.077 1.00 1.00 ATOM 177 CA GLN 153 14.699 29.732 29.971 1.00 1.00 ATOM 178 CA ILE 154 13.241 28.283 33.156 1.00 1.00 ATOM 179 CA ASN 155 12.671 24.746 34.429 1.00 1.00 ATOM 180 CA MET 156 8.899 24.262 34.976 1.00 1.00 ATOM 181 CA SER 157 9.734 21.247 37.136 1.00 1.00 ATOM 182 CA ARG 158 11.817 23.214 39.634 1.00 1.00 ATOM 183 CA ILE 159 9.471 26.001 40.694 1.00 1.00 ATOM 184 CA GLY 160 9.728 27.488 44.185 1.00 1.00 ATOM 185 CA PHE 161 6.832 29.633 45.324 1.00 1.00 ATOM 186 CA ALA 162 7.749 32.171 48.000 1.00 1.00 ATOM 187 CA GLY 163 5.803 34.914 49.721 1.00 1.00 ATOM 188 CA ASP 164 5.504 36.979 52.873 1.00 1.00 ATOM 189 CA SER 165 2.669 37.957 55.229 1.00 1.00 ATOM 190 CA ALA 166 -0.584 37.517 53.263 1.00 1.00 ATOM 191 CA GLY 167 1.641 35.960 50.617 1.00 1.00 ATOM 192 CA ALA 168 2.859 33.379 53.115 1.00 1.00 ATOM 193 CA MET 169 -0.713 32.717 54.223 1.00 1.00 ATOM 194 CA LEU 170 -1.655 32.319 50.552 1.00 1.00 ATOM 195 CA ALA 171 1.074 29.743 50.029 1.00 1.00 ATOM 196 CA LEU 172 -0.167 27.881 53.121 1.00 1.00 ATOM 197 CA ALA 173 -3.438 27.459 51.229 1.00 1.00 ATOM 198 CA SER 174 -1.894 26.816 47.805 1.00 1.00 ATOM 199 CA ALA 175 0.048 23.895 49.277 1.00 1.00 ATOM 200 CA LEU 176 -3.303 22.199 49.918 1.00 1.00 ATOM 201 CA TRP 177 -5.779 23.638 47.363 1.00 1.00 ATOM 202 CA LEU 178 -7.181 21.548 44.486 1.00 1.00 ATOM 203 CA ARG 179 -6.522 24.399 42.041 1.00 1.00 ATOM 204 CA ASP 180 -2.782 24.418 42.786 1.00 1.00 ATOM 205 CA LYS 181 -2.047 20.692 42.703 1.00 1.00 ATOM 206 CA GLN 182 1.337 20.027 41.113 1.00 1.00 ATOM 207 CA ILE 183 2.057 23.673 40.298 1.00 1.00 ATOM 208 CA VAL 188 5.283 23.965 42.279 1.00 1.00 ATOM 209 CA ALA 189 7.923 21.797 43.875 1.00 1.00 ATOM 210 CA GLY 190 9.275 23.858 46.798 1.00 1.00 ATOM 211 CA VAL 191 7.827 26.554 49.062 1.00 1.00 ATOM 212 CA LEU 192 9.062 29.425 51.222 1.00 1.00 ATOM 213 CA LEU 193 6.649 30.875 53.787 1.00 1.00 ATOM 214 CA TRP 194 7.752 34.142 55.384 1.00 1.00 ATOM 215 CA TYR 195 5.741 35.428 58.352 1.00 1.00 ATOM 216 CA GLY 196 2.531 33.722 57.289 1.00 1.00 ATOM 217 CA LEU 197 0.882 30.318 57.572 1.00 1.00 ATOM 218 CA TYR 198 -2.581 28.740 57.781 1.00 1.00 ATOM 219 CA GLY 199 -5.147 31.550 57.868 1.00 1.00 ATOM 220 CA LEU 200 -8.845 31.277 56.988 1.00 1.00 ATOM 221 CA ARG 201 -12.276 32.599 57.932 1.00 1.00 ATOM 222 CA ASP 202 -15.228 30.231 58.313 1.00 1.00 ATOM 223 CA SER 203 -17.649 29.535 55.478 1.00 1.00 ATOM 226 CA GLN 218 -17.544 34.601 54.566 1.00 1.00 ATOM 227 CA GLN 219 -21.296 34.497 53.922 1.00 1.00 ATOM 228 CA ASP 220 -21.965 37.027 56.704 1.00 1.00 ATOM 229 CA LEU 221 -19.473 39.515 55.280 1.00 1.00 ATOM 230 CA GLN 222 -20.799 38.937 51.777 1.00 1.00 ATOM 231 CA MET 223 -24.326 39.792 52.923 1.00 1.00 ATOM 232 CA TYR 224 -23.090 42.940 54.659 1.00 1.00 ATOM 233 CA GLU 225 -21.349 44.019 51.463 1.00 1.00 ATOM 234 CA GLU 226 -24.477 43.679 49.351 1.00 1.00 ATOM 235 CA ALA 227 -26.433 45.624 51.979 1.00 1.00 ATOM 236 CA TYR 228 -24.031 48.559 51.709 1.00 1.00 ATOM 237 CA LEU 229 -24.271 48.328 47.916 1.00 1.00 ATOM 238 CA SER 230 -28.060 48.246 48.085 1.00 1.00 ATOM 239 CA ASN 231 -28.190 45.022 46.089 1.00 1.00 ATOM 240 CA ASP 232 -30.639 42.253 46.992 1.00 1.00 ATOM 241 CA ALA 233 -30.887 38.658 45.764 1.00 1.00 ATOM 242 CA ASP 234 -32.887 39.712 42.697 1.00 1.00 ATOM 243 CA ARG 235 -30.361 42.331 41.606 1.00 1.00 ATOM 244 CA GLU 236 -27.125 40.320 41.438 1.00 1.00 ATOM 245 CA SER 237 -26.692 41.437 37.827 1.00 1.00 ATOM 277 CA LEU 242 -9.164 33.015 52.468 1.00 1.00 ATOM 278 CA PHE 243 -12.421 31.300 53.382 1.00 1.00 ATOM 279 CA ASN 244 -13.357 27.664 53.837 1.00 1.00 ATOM 280 CA ASN 245 -15.285 26.529 50.759 1.00 1.00 ATOM 281 CA ASP 246 -16.019 22.989 49.511 1.00 1.00 ATOM 282 CA LEU 247 -15.096 23.943 45.937 1.00 1.00 ATOM 296 CA THR 248 -1.439 17.174 51.200 1.00 1.00 ATOM 297 CA ARG 249 2.013 18.567 50.356 1.00 1.00 ATOM 298 CA GLU 250 4.013 15.351 50.579 1.00 1.00 ATOM 299 CA VAL 251 7.558 15.651 49.256 1.00 1.00 ATOM 300 CA PRO 252 7.518 19.449 48.912 1.00 1.00 ATOM 301 CA PRO 253 10.492 20.957 50.815 1.00 1.00 ATOM 302 CA CYS 254 9.500 23.905 53.008 1.00 1.00 ATOM 303 CA PHE 255 11.555 26.864 54.259 1.00 1.00 ATOM 304 CA ILE 256 9.451 28.729 56.837 1.00 1.00 ATOM 305 CA ALA 257 9.947 31.371 59.511 1.00 1.00 ATOM 306 CA GLY 258 9.060 34.618 61.266 1.00 1.00 ATOM 307 CA ALA 259 10.740 37.744 62.627 1.00 1.00 ATOM 308 CA GLU 260 11.363 38.026 66.353 1.00 1.00 ATOM 309 CA PHE 261 9.426 41.265 66.830 1.00 1.00 ATOM 310 CA ASP 262 6.602 40.937 64.291 1.00 1.00 TER END ################################ # # # END # # # ################################