From mailer@bialko.llnl.gov Wed Aug 7 20:38:19 2002 Date: Wed, 7 Aug 2002 20:38:13 -0700 (PDT) From: Automatic Reply To: karplus@soe.ucsc.edu X-SpamBouncer: 1.4 (10/07/01) X-SBNote: From Admin X-SBNote: FROM_DAEMON/Listserv X-SBPass: No Freemail Filtering X-SBClass: Admin # # Protein Structure Prediction Center, LLNL, Livermore, CA # Verification system Wed Aug 7 20:10:27 PDT 2002 by Adam Zemla # # The PIN number of your submission is: PIN_228007_19717 # (PIN number is not an ACCESSION CODE) # Thank you for your submission. Your prediction has been accepted with an ACCESSION CODE: T0171SS389_1 Current information on models submitted in prediction T0171SS389 MODEL_INDEX PIN CODE DATE E-mail T0171SS389_1 PIN_228007_19717 1549-8716-6404 08/07/02 20:10:27 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 T0171 MODEL_INDEX PIN CODE DATE E-mail T0171SS389_1 PIN_228007_19717 1549-8716-6404 08/07/02 20:10:27 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 T0171 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: 256 # Number of residues with nonzero confidence: 256 # Number of METHOD records: 65 # No errors. ################################ # # # SUBMISSION # # # ################################ # # # BEGIN # # # ################################ PFRMAT SS TARGET T0171 AUTHOR 1549-8716-6404 METHOD CAFASP METHOD samt02_dssp_ehl METHOD This file is the result of combining several RDB files, specifically METHOD T0171.t2k.dssp-ebghstl.rdb (weight 1.53986) METHOD T0171.t2k.stride-ebghtl.rdb (weight 1.24869) METHOD T0171.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 T0171.t2k.dssp-ebghstl.rdb METHOD ============================================ METHOD TARGET T0171 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 T0171.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 699 METHOD METHOD ============================================ METHOD Comments from T0171.t2k.stride-ebghtl.rdb METHOD ============================================ METHOD TARGET T0171 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 T0171.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 699 METHOD METHOD ============================================ METHOD Comments from T0171.t2k.str.rdb METHOD ============================================ METHOD TARGET T0171 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 T0171.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 699 METHOD METHOD ============================================ MODEL 1 M C 0.94 N C 0.57 N E 0.84 I E 0.92 W E 0.95 W E 0.95 Q E 0.91 T E 0.80 K C 0.64 G C 0.87 Q C 0.91 G C 0.92 N C 0.91 V C 0.88 H E 0.67 L E 0.98 V E 0.98 L E 0.98 L E 0.93 H E 0.53 G C 0.84 W C 0.87 G C 0.82 L C 0.78 N C 0.77 A H 0.57 E H 0.66 V H 0.71 W H 0.86 R H 0.92 C H 0.91 I H 0.92 D H 0.94 E H 0.93 E H 0.89 L H 0.84 S H 0.68 S C 0.71 H C 0.93 F C 0.80 T E 0.62 L E 0.96 H E 0.97 L E 0.95 V E 0.83 D C 0.57 L C 0.85 P C 0.84 G C 0.82 F C 0.82 G C 0.82 R C 0.83 S C 0.83 R C 0.87 G C 0.88 F C 0.88 G C 0.86 A C 0.83 L C 0.83 S C 0.85 L H 0.94 A H 0.96 D H 0.97 M H 0.96 A H 0.96 E H 0.94 A H 0.93 V H 0.93 L H 0.89 Q H 0.73 Q C 0.63 A C 0.93 P C 0.94 D C 0.87 K E 0.53 A E 0.94 I E 0.98 W E 0.98 L E 0.96 G E 0.75 W C 0.64 S C 0.76 L H 0.76 G H 0.95 G H 0.97 L H 0.98 V H 0.98 A H 0.98 S H 0.98 Q H 0.98 I H 0.97 A H 0.96 L H 0.91 T H 0.77 H C 0.80 P H 0.53 E C 0.57 R H 0.58 V C 0.44 Q E 0.69 A E 0.90 L E 0.96 V E 0.97 T E 0.94 V E 0.84 A C 0.50 S C 0.74 S C 0.78 P C 0.79 C C 0.77 F C 0.74 S C 0.72 A C 0.71 R C 0.66 D C 0.60 E C 0.55 W C 0.50 P H 0.52 G H 0.56 I H 0.56 K H 0.64 P H 0.77 D H 0.79 V H 0.81 L H 0.80 A H 0.79 G H 0.76 F H 0.72 Q H 0.70 Q H 0.63 Q H 0.53 L C 0.52 S C 0.54 D H 0.51 D H 0.51 F H 0.73 Q H 0.82 R H 0.83 T H 0.85 V H 0.85 E H 0.84 R H 0.80 F H 0.76 L H 0.71 A H 0.65 L H 0.54 Q H 0.48 T C 0.54 M C 0.62 G C 0.63 T C 0.64 E C 0.71 T C 0.79 A C 0.75 R H 0.88 Q H 0.92 D H 0.94 A H 0.95 R H 0.95 A H 0.94 L H 0.92 K H 0.92 K H 0.87 T H 0.80 V H 0.67 L H 0.53 A C 0.59 L C 0.63 P C 0.65 M C 0.55 P C 0.50 E H 0.58 V H 0.83 D H 0.89 V H 0.91 L H 0.91 N H 0.90 G H 0.88 G H 0.86 L H 0.84 E H 0.80 I H 0.75 L H 0.65 K H 0.55 T C 0.54 V C 0.52 D C 0.52 L H 0.60 R H 0.72 Q H 0.72 P H 0.70 L H 0.68 Q H 0.51 N C 0.65 V C 0.83 S C 0.89 M C 0.86 P C 0.76 F E 0.93 L E 0.98 R E 0.98 L E 0.97 Y E 0.77 G C 0.74 Y C 0.88 L C 0.86 D C 0.88 G C 0.84 L C 0.77 V C 0.82 P C 0.88 R H 0.83 K H 0.89 V H 0.93 V H 0.94 P H 0.95 M H 0.95 L H 0.96 D H 0.95 K H 0.86 L H 0.70 W C 0.89 P C 0.93 H C 0.94 S C 0.75 E E 0.74 S E 0.95 Y E 0.96 I E 0.93 F E 0.63 A C 0.86 K C 0.94 A C 0.86 A C 0.83 H C 0.77 A C 0.75 P C 0.63 F C 0.50 I H 0.49 S C 0.57 H C 0.77 P H 0.89 A H 0.94 E H 0.96 F H 0.97 C H 0.98 H H 0.97 L H 0.97 L H 0.97 V H 0.97 A H 0.95 L H 0.95 K H 0.90 Q H 0.71 R C 0.52 V C 0.96 END END ################################ # # # END # # # ################################ From mailer@bialko.llnl.gov Wed Aug 14 08:49:19 2002 Date: Wed, 14 Aug 2002 08:49:13 -0700 (PDT) From: Automatic Reply To: karplus@soe.ucsc.edu Subject: T0171 TS samt02.pdb 1 X-SpamBouncer: 1.4 (10/07/01) X-SBPass: NoBounce X-SBClass: OK # # Protein Structure Prediction Center, LLNL, Livermore, CA # Verification system Wed Aug 14 08:21:28 PDT 2002 by Adam Zemla # # The PIN number of your submission is: PIN_353339_23354 # (PIN number is not an ACCESSION CODE) # Thank you for your submission. Your prediction has been accepted with an ACCESSION CODE: T0171TS189_1 Current information on models submitted in prediction T0171TS189 MODEL_INDEX PIN CODE DATE E-mail T0171TS189_1 PIN_353339_23354 5035-2079-5263 08/14/02 08:21:28 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 T0171 MODEL_INDEX PIN CODE DATE E-mail T0171TS189_1 PIN_353339_23354 5035-2079-5263 08/14/02 08:21:28 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 T0171 AUTHOR 5035-2079-5263 # Reading MODEL 1 PARENT 1CR6_B # Loading PARENT structure: 1cr6 (chain: B) # Number of residues in PARENT structure: 541 # Reading prediction format TS (DONE) # Checking the TS prediction MODEL 1 # IMPORTANT NOTE! Not complete main chain atoms for residue N 2 # !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! # # It is requested that coordinate data be supplied for at least # # all non-hydrogen main chain atoms, i.e. the N, CA, C and O # # atoms of every residue. Specifically, if only CA atoms are # # predicted by the method, predictors are encouraged to build # # the main chain atoms for every residue before submission to # # CASP. If only CA atoms were submitted it would not be possible # # to run most of the analysis software, which would severely # # limit the evaluation of that prediction. # # !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! # # IMPORTANT NOTE! Not complete main chain atoms for residue N 3 # IMPORTANT NOTE! Not complete main chain atoms for residue I 4 # IMPORTANT NOTE! Not complete main chain atoms for residue W 5 # IMPORTANT NOTE! Not complete main chain atoms for residue W 6 # IMPORTANT NOTE! Not complete main chain atoms for residue Q 7 # IMPORTANT NOTE! Not complete main chain atoms for residue T 8 # IMPORTANT NOTE! Not complete main chain atoms for residue K 9 # IMPORTANT NOTE! Not complete main chain atoms for residue G 10 # IMPORTANT NOTE! Not complete main chain atoms for residue Q 11 # IMPORTANT NOTE! Not complete main chain atoms for residue G 12 # IMPORTANT NOTE! Not complete main chain atoms for residue N 13 # IMPORTANT NOTE! Not complete main chain atoms for residue V 14 # IMPORTANT NOTE! Not complete main chain atoms for residue L 16 # IMPORTANT NOTE! Not complete main chain atoms for residue V 17 # IMPORTANT NOTE! Not complete main chain atoms for residue L 18 # IMPORTANT NOTE! Not complete main chain atoms for residue L 19 # IMPORTANT NOTE! Not complete main chain atoms for residue H 20 # IMPORTANT NOTE! Not complete main chain atoms for residue G 21 # IMPORTANT NOTE! Not complete main chain atoms for residue W 22 # IMPORTANT NOTE! Not complete main chain atoms for residue G 23 # IMPORTANT NOTE! Not complete main chain atoms for residue L 24 # IMPORTANT NOTE! Not complete main chain atoms for residue N 25 # IMPORTANT NOTE! Not complete main chain atoms for residue A 26 # IMPORTANT NOTE! Not complete main chain atoms for residue E 27 # IMPORTANT NOTE! Not complete main chain atoms for residue V 28 # IMPORTANT NOTE! Not complete main chain atoms for residue W 29 # IMPORTANT NOTE! Not complete main chain atoms for residue R 30 # IMPORTANT NOTE! Not complete main chain atoms for residue C 31 # IMPORTANT NOTE! Not complete main chain atoms for residue I 32 # IMPORTANT NOTE! Not complete main chain atoms for residue D 33 # IMPORTANT NOTE! Not complete main chain atoms for residue E 34 # IMPORTANT NOTE! Not complete main chain atoms for residue E 35 # IMPORTANT NOTE! Not complete main chain atoms for residue L 36 # IMPORTANT NOTE! Not complete main chain atoms for residue S 37 # IMPORTANT NOTE! Not complete main chain atoms for residue S 38 # IMPORTANT NOTE! Not complete main chain atoms for residue H 39 # IMPORTANT NOTE! Not complete main chain atoms for residue F 40 # IMPORTANT NOTE! Not complete main chain atoms for residue T 41 # IMPORTANT NOTE! Not complete main chain atoms for residue L 42 # IMPORTANT NOTE! Not complete main chain atoms for residue H 43 # IMPORTANT NOTE! Not complete main chain atoms for residue L 44 # IMPORTANT NOTE! Not complete main chain atoms for residue V 45 # IMPORTANT NOTE! Not complete main chain atoms for residue D 46 # IMPORTANT NOTE! Not complete main chain atoms for residue L 47 # IMPORTANT NOTE! Not complete main chain atoms for residue P 48 # IMPORTANT NOTE! Not complete main chain atoms for residue G 49 # IMPORTANT NOTE! Not complete main chain atoms for residue F 50 # IMPORTANT NOTE! Not complete main chain atoms for residue G 51 # IMPORTANT NOTE! Not complete main chain atoms for residue R 52 # IMPORTANT NOTE! Not complete main chain atoms for residue S 53 # IMPORTANT NOTE! Not complete main chain atoms for residue R 54 # IMPORTANT NOTE! Not complete main chain atoms for residue G 55 # IMPORTANT NOTE! Not complete main chain atoms for residue F 56 # IMPORTANT NOTE! Not complete main chain atoms for residue G 57 # IMPORTANT NOTE! Not complete main chain atoms for residue A 58 # IMPORTANT NOTE! Not complete main chain atoms for residue L 59 # IMPORTANT NOTE! Not complete main chain atoms for residue S 60 # IMPORTANT NOTE! Not complete main chain atoms for residue L 61 # IMPORTANT NOTE! Not complete main chain atoms for residue A 62 # IMPORTANT NOTE! Not complete main chain atoms for residue D 63 # IMPORTANT NOTE! Not complete main chain atoms for residue M 64 # IMPORTANT NOTE! Not complete main chain atoms for residue A 65 # IMPORTANT NOTE! Not complete main chain atoms for residue E 66 # IMPORTANT NOTE! Not complete main chain atoms for residue A 67 # IMPORTANT NOTE! Not complete main chain atoms for residue V 68 # IMPORTANT NOTE! Not complete main chain atoms for residue L 69 # IMPORTANT NOTE! Not complete main chain atoms for residue Q 70 # IMPORTANT NOTE! Not complete main chain atoms for residue Q 71 # IMPORTANT NOTE! Not complete main chain atoms for residue A 72 # IMPORTANT NOTE! Not complete main chain atoms for residue P 73 # IMPORTANT NOTE! Not complete main chain atoms for residue D 74 # IMPORTANT NOTE! Not complete main chain atoms for residue K 75 # IMPORTANT NOTE! Not complete main chain atoms for residue A 76 # IMPORTANT NOTE! Not complete main chain atoms for residue I 77 # IMPORTANT NOTE! Not complete main chain atoms for residue W 78 # IMPORTANT NOTE! Not complete main chain atoms for residue L 79 # IMPORTANT NOTE! Not complete main chain atoms for residue G 80 # IMPORTANT NOTE! Not complete main chain atoms for residue W 81 # IMPORTANT NOTE! Not complete main chain atoms for residue S 82 # IMPORTANT NOTE! Not complete main chain atoms for residue L 83 # IMPORTANT NOTE! Not complete main chain atoms for residue G 84 # IMPORTANT NOTE! Not complete main chain atoms for residue G 85 # IMPORTANT NOTE! Not complete main chain atoms for residue L 86 # IMPORTANT NOTE! Not complete main chain atoms for residue V 87 # IMPORTANT NOTE! Not complete main chain atoms for residue A 88 # IMPORTANT NOTE! Not complete main chain atoms for residue S 89 # IMPORTANT NOTE! Not complete main chain atoms for residue Q 90 # IMPORTANT NOTE! Not complete main chain atoms for residue I 91 # IMPORTANT NOTE! Not complete main chain atoms for residue A 92 # IMPORTANT NOTE! Not complete main chain atoms for residue L 93 # IMPORTANT NOTE! Not complete main chain atoms for residue T 94 # IMPORTANT NOTE! Not complete main chain atoms for residue H 95 # IMPORTANT NOTE! Not complete main chain atoms for residue P 96 # IMPORTANT NOTE! Not complete main chain atoms for residue E 97 # IMPORTANT NOTE! Not complete main chain atoms for residue R 98 # IMPORTANT NOTE! Not complete main chain atoms for residue V 99 # IMPORTANT NOTE! Not complete main chain atoms for residue Q 100 # IMPORTANT NOTE! Not complete main chain atoms for residue A 101 # IMPORTANT NOTE! Not complete main chain atoms for residue L 102 # IMPORTANT NOTE! Not complete main chain atoms for residue V 103 # IMPORTANT NOTE! Not complete main chain atoms for residue T 104 # IMPORTANT NOTE! Not complete main chain atoms for residue V 105 # IMPORTANT NOTE! Not complete main chain atoms for residue A 106 # IMPORTANT NOTE! Not complete main chain atoms for residue S 107 # IMPORTANT NOTE! Not complete main chain atoms for residue S 108 # IMPORTANT NOTE! Not complete main chain atoms for residue P 109 # IMPORTANT NOTE! Not complete main chain atoms for residue C 110 # IMPORTANT NOTE! Not complete main chain atoms for residue F 111 # IMPORTANT NOTE! Not complete main chain atoms for residue S 112 # IMPORTANT NOTE! Not complete main chain atoms for residue A 113 # IMPORTANT NOTE! Not complete main chain atoms for residue R 114 # IMPORTANT NOTE! Not complete main chain atoms for residue D 115 # IMPORTANT NOTE! Not complete main chain atoms for residue E 116 # IMPORTANT NOTE! Not complete main chain atoms for residue W 117 # IMPORTANT NOTE! Not complete main chain atoms for residue P 118 # IMPORTANT NOTE! Not complete main chain atoms for residue G 119 # IMPORTANT NOTE! Not complete main chain atoms for residue I 120 # IMPORTANT NOTE! Not complete main chain atoms for residue K 121 # IMPORTANT NOTE! Not complete main chain atoms for residue P 122 # IMPORTANT NOTE! Not complete main chain atoms for residue D 123 # IMPORTANT NOTE! Not complete main chain atoms for residue V 124 # IMPORTANT NOTE! Not complete main chain atoms for residue L 125 # IMPORTANT NOTE! Not complete main chain atoms for residue A 126 # IMPORTANT NOTE! Not complete main chain atoms for residue G 127 # IMPORTANT NOTE! Not complete main chain atoms for residue F 128 # IMPORTANT NOTE! Not complete main chain atoms for residue Q 129 # IMPORTANT NOTE! Not complete main chain atoms for residue Q 130 # IMPORTANT NOTE! Not complete main chain atoms for residue Q 131 # IMPORTANT NOTE! Not complete main chain atoms for residue L 132 # IMPORTANT NOTE! Not complete main chain atoms for residue S 133 # IMPORTANT NOTE! Not complete main chain atoms for residue D 134 # IMPORTANT NOTE! Not complete main chain atoms for residue D 135 # IMPORTANT NOTE! Not complete main chain atoms for residue F 136 # IMPORTANT NOTE! Not complete main chain atoms for residue Q 137 # IMPORTANT NOTE! Not complete main chain atoms for residue R 138 # IMPORTANT NOTE! Not complete main chain atoms for residue T 139 # IMPORTANT NOTE! Not complete main chain atoms for residue V 140 # IMPORTANT NOTE! Not complete main chain atoms for residue E 141 # IMPORTANT NOTE! Not complete main chain atoms for residue R 142 # IMPORTANT NOTE! Not complete main chain atoms for residue F 143 # IMPORTANT NOTE! Not complete main chain atoms for residue L 144 # IMPORTANT NOTE! Not complete main chain atoms for residue A 145 # IMPORTANT NOTE! Not complete main chain atoms for residue L 146 # IMPORTANT NOTE! Not complete main chain atoms for residue Q 147 # IMPORTANT NOTE! Not complete main chain atoms for residue T 148 # IMPORTANT NOTE! Not complete main chain atoms for residue M 149 # IMPORTANT NOTE! Not complete main chain atoms for residue G 150 # IMPORTANT NOTE! Not complete main chain atoms for residue T 151 # IMPORTANT NOTE! Not complete main chain atoms for residue E 152 # IMPORTANT NOTE! Not complete main chain atoms for residue T 153 # IMPORTANT NOTE! Not complete main chain atoms for residue A 154 # IMPORTANT NOTE! Not complete main chain atoms for residue R 155 # IMPORTANT NOTE! Not complete main chain atoms for residue Q 156 # IMPORTANT NOTE! Not complete main chain atoms for residue D 157 # IMPORTANT NOTE! Not complete main chain atoms for residue A 158 # IMPORTANT NOTE! Not complete main chain atoms for residue R 159 # IMPORTANT NOTE! Not complete main chain atoms for residue A 160 # IMPORTANT NOTE! Not complete main chain atoms for residue L 161 # IMPORTANT NOTE! Not complete main chain atoms for residue K 162 # IMPORTANT NOTE! Not complete main chain atoms for residue K 163 # IMPORTANT NOTE! Not complete main chain atoms for residue T 164 # IMPORTANT NOTE! Not complete main chain atoms for residue V 165 # IMPORTANT NOTE! Not complete main chain atoms for residue L 166 # IMPORTANT NOTE! Not complete main chain atoms for residue A 167 # IMPORTANT NOTE! Not complete main chain atoms for residue L 168 # IMPORTANT NOTE! Not complete main chain atoms for residue P 169 # IMPORTANT NOTE! Not complete main chain atoms for residue M 170 # IMPORTANT NOTE! Not complete main chain atoms for residue P 171 # IMPORTANT NOTE! Not complete main chain atoms for residue E 172 # IMPORTANT NOTE! Not complete main chain atoms for residue V 173 # IMPORTANT NOTE! Not complete main chain atoms for residue D 174 # IMPORTANT NOTE! Not complete main chain atoms for residue V 175 # IMPORTANT NOTE! Not complete main chain atoms for residue L 176 # IMPORTANT NOTE! Not complete main chain atoms for residue N 177 # IMPORTANT NOTE! Not complete main chain atoms for residue G 178 # IMPORTANT NOTE! Not complete main chain atoms for residue G 179 # IMPORTANT NOTE! Not complete main chain atoms for residue L 180 # IMPORTANT NOTE! Not complete main chain atoms for residue E 181 # IMPORTANT NOTE! Not complete main chain atoms for residue I 182 # IMPORTANT NOTE! Not complete main chain atoms for residue L 183 # IMPORTANT NOTE! Not complete main chain atoms for residue K 184 # IMPORTANT NOTE! Not complete main chain atoms for residue T 185 # IMPORTANT NOTE! Not complete main chain atoms for residue V 186 # IMPORTANT NOTE! Not complete main chain atoms for residue D 187 # IMPORTANT NOTE! Not complete main chain atoms for residue L 188 # IMPORTANT NOTE! Not complete main chain atoms for residue R 189 # IMPORTANT NOTE! Not complete main chain atoms for residue Q 190 # IMPORTANT NOTE! Not complete main chain atoms for residue P 191 # IMPORTANT NOTE! Not complete main chain atoms for residue L 192 # IMPORTANT NOTE! Not complete main chain atoms for residue Q 193 # IMPORTANT NOTE! Not complete main chain atoms for residue N 194 # IMPORTANT NOTE! Not complete main chain atoms for residue V 195 # IMPORTANT NOTE! Not complete main chain atoms for residue S 196 # IMPORTANT NOTE! Not complete main chain atoms for residue M 197 # IMPORTANT NOTE! Not complete main chain atoms for residue P 198 # IMPORTANT NOTE! Not complete main chain atoms for residue F 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 L 202 # IMPORTANT NOTE! Not complete main chain atoms for residue Y 203 # IMPORTANT NOTE! Not complete main chain atoms for residue G 204 # IMPORTANT NOTE! Not complete main chain atoms for residue Y 205 # IMPORTANT NOTE! Not complete main chain atoms for residue L 206 # IMPORTANT NOTE! Not complete main chain atoms for residue D 207 # IMPORTANT NOTE! Not complete main chain atoms for residue G 208 # IMPORTANT NOTE! Not complete main chain atoms for residue L 209 # IMPORTANT NOTE! Not complete main chain atoms for residue V 210 # IMPORTANT NOTE! Not complete main chain atoms for residue P 211 # IMPORTANT NOTE! Not complete main chain atoms for residue R 212 # IMPORTANT NOTE! Not complete main chain atoms for residue K 213 # IMPORTANT NOTE! Not complete main chain atoms for residue V 214 # IMPORTANT NOTE! Not complete main chain atoms for residue V 215 # IMPORTANT NOTE! Not complete main chain atoms for residue P 216 # IMPORTANT NOTE! Not complete main chain atoms for residue M 217 # IMPORTANT NOTE! Not complete main chain atoms for residue L 218 # IMPORTANT NOTE! Not complete main chain atoms for residue D 219 # IMPORTANT NOTE! Not complete main chain atoms for residue K 220 # IMPORTANT NOTE! Not complete main chain atoms for residue L 221 # IMPORTANT NOTE! Not complete main chain atoms for residue W 222 # IMPORTANT NOTE! Not complete main chain atoms for residue P 223 # IMPORTANT NOTE! Not complete main chain atoms for residue H 224 # IMPORTANT NOTE! Not complete main chain atoms for residue S 225 # IMPORTANT NOTE! Not complete main chain atoms for residue E 226 # IMPORTANT NOTE! Not complete main chain atoms for residue S 227 # IMPORTANT NOTE! Not complete main chain atoms for residue Y 228 # IMPORTANT NOTE! Not complete main chain atoms for residue I 229 # IMPORTANT NOTE! Not complete main chain atoms for residue F 230 # IMPORTANT NOTE! Not complete main chain atoms for residue A 231 # IMPORTANT NOTE! Not complete main chain atoms for residue K 232 # IMPORTANT NOTE! Not complete main chain atoms for residue A 233 # IMPORTANT NOTE! Not complete main chain atoms for residue A 234 # IMPORTANT NOTE! Not complete main chain atoms for residue H 235 # IMPORTANT NOTE! Not complete main chain atoms for residue A 236 # IMPORTANT NOTE! Not complete main chain atoms for residue P 237 # IMPORTANT NOTE! Not complete main chain atoms for residue F 238 # IMPORTANT NOTE! Not complete main chain atoms for residue I 239 # IMPORTANT NOTE! Not complete main chain atoms for residue S 240 # IMPORTANT NOTE! Not complete main chain atoms for residue H 241 # IMPORTANT NOTE! Not complete main chain atoms for residue P 242 # IMPORTANT NOTE! Not complete main chain atoms for residue A 243 # IMPORTANT NOTE! Not complete main chain atoms for residue E 244 # IMPORTANT NOTE! Not complete main chain atoms for residue F 245 # IMPORTANT NOTE! Not complete main chain atoms for residue C 246 # IMPORTANT NOTE! Not complete main chain atoms for residue H 247 # IMPORTANT NOTE! Not complete main chain atoms for residue L 248 # IMPORTANT NOTE! Not complete main chain atoms for residue L 249 # IMPORTANT NOTE! Not complete main chain atoms for residue V 250 # Checking the TS prediction MODEL 1 (DONE) # MODEL index: 1 # Target name: T0171 # Total number of residues in target: 256 # Total number of residues in model: 248 # Total number of atoms in model: 248 # Number of atoms with 1.0 occupancy: 248 # Number of fragments in model: 1 # Number of METHOD records: 1 # No errors. # Number of Warnings: 248 ################################ # # # SUBMISSION # # # ################################ # # # BEGIN # # # ################################ PFRMAT TS TARGET T0171 AUTHOR 5035-2079-5263 METHOD CAFASP MODEL 1 PARENT 1CR6_B ATOM 246 CA ASN 2 -34.759 -76.261 -37.210 1.00 1.00 ATOM 247 CA ASN 3 -37.169 -78.788 -38.658 1.00 1.00 ATOM 248 CA ILE 4 -38.972 -78.817 -42.034 1.00 1.00 ATOM 249 CA TRP 5 -42.562 -80.109 -42.231 1.00 1.00 ATOM 250 CA TRP 6 -44.038 -81.473 -45.454 1.00 1.00 ATOM 251 CA GLN 7 -46.728 -83.593 -47.066 1.00 1.00 ATOM 252 CA THR 8 -46.211 -86.792 -49.082 1.00 1.00 ATOM 253 CA LYS 9 -48.179 -88.502 -51.805 1.00 1.00 ATOM 254 CA GLY 10 -47.304 -91.033 -54.446 1.00 1.00 ATOM 255 CA GLN 11 -44.346 -93.291 -55.118 1.00 1.00 ATOM 256 CA GLY 12 -40.988 -92.447 -56.705 1.00 1.00 ATOM 257 CA ASN 13 -39.314 -90.604 -58.208 1.00 1.00 ATOM 258 CA VAL 14 -39.162 -87.556 -55.945 1.00 1.00 ATOM 259 CA LEU 16 -40.270 -83.998 -56.680 1.00 1.00 ATOM 260 CA VAL 17 -40.348 -81.310 -53.955 1.00 1.00 ATOM 261 CA LEU 18 -42.996 -78.625 -54.464 1.00 1.00 ATOM 262 CA LEU 19 -41.752 -75.352 -52.969 1.00 1.00 ATOM 263 CA HIS 20 -44.207 -72.508 -52.197 1.00 1.00 ATOM 264 CA GLY 21 -44.042 -68.693 -52.115 1.00 1.00 ATOM 265 CA TRP 22 -44.979 -65.644 -50.109 1.00 1.00 ATOM 266 CA GLY 23 -47.248 -65.553 -48.284 1.00 1.00 ATOM 267 CA LEU 24 -48.469 -69.169 -48.761 1.00 1.00 ATOM 268 CA ASN 25 -48.005 -72.848 -47.774 1.00 1.00 ATOM 269 CA ALA 26 -47.804 -76.405 -49.054 1.00 1.00 ATOM 270 CA GLU 27 -51.577 -76.250 -49.193 1.00 1.00 ATOM 271 CA VAL 28 -51.010 -73.954 -52.143 1.00 1.00 ATOM 272 CA TRP 29 -50.032 -77.004 -54.231 1.00 1.00 ATOM 273 CA ARG 30 -53.227 -78.768 -53.164 1.00 1.00 ATOM 274 CA CYS 31 -54.305 -79.027 -56.781 1.00 1.00 ATOM 275 CA ILE 32 -51.006 -80.320 -58.085 1.00 1.00 ATOM 276 CA ASP 33 -50.084 -82.685 -55.221 1.00 1.00 ATOM 277 CA GLU 34 -52.507 -85.519 -56.181 1.00 1.00 ATOM 278 CA GLU 35 -52.301 -85.287 -59.958 1.00 1.00 ATOM 279 CA LEU 36 -48.526 -85.301 -59.834 1.00 1.00 ATOM 280 CA SER 37 -48.549 -88.367 -57.568 1.00 1.00 ATOM 281 CA SER 38 -50.902 -90.005 -59.986 1.00 1.00 ATOM 283 CA HIS 39 -46.312 -91.352 -61.270 1.00 1.00 ATOM 284 CA PHE 40 -44.228 -89.367 -58.783 1.00 1.00 ATOM 285 CA THR 41 -43.487 -89.215 -55.046 1.00 1.00 ATOM 286 CA LEU 42 -44.622 -85.702 -54.203 1.00 1.00 ATOM 287 CA HIS 43 -43.153 -83.677 -51.306 1.00 1.00 ATOM 288 CA LEU 44 -45.201 -80.503 -50.912 1.00 1.00 ATOM 289 CA VAL 45 -42.938 -78.767 -48.336 1.00 1.00 ATOM 290 CA ASP 46 -43.745 -75.933 -45.811 1.00 1.00 ATOM 291 CA LEU 47 -40.784 -73.570 -46.423 1.00 1.00 ATOM 292 CA PRO 48 -38.640 -72.255 -43.553 1.00 1.00 ATOM 293 CA GLY 49 -40.704 -69.846 -41.409 1.00 1.00 ATOM 294 CA PHE 50 -44.034 -71.222 -42.647 1.00 1.00 ATOM 295 CA GLY 51 -46.834 -73.235 -41.099 1.00 1.00 ATOM 296 CA ARG 52 -45.571 -76.441 -39.522 1.00 1.00 ATOM 297 CA SER 53 -41.809 -76.053 -40.064 1.00 1.00 ATOM 298 CA ARG 54 -39.505 -73.976 -37.837 1.00 1.00 ATOM 299 CA GLY 55 -39.883 -70.154 -37.925 1.00 1.00 ATOM 300 CA PHE 56 -36.772 -68.804 -36.290 1.00 1.00 ATOM 304 CA GLY 57 -29.692 -64.354 -41.274 1.00 1.00 ATOM 305 CA ALA 58 -31.710 -67.488 -40.734 1.00 1.00 ATOM 306 CA LEU 59 -33.516 -66.921 -44.074 1.00 1.00 ATOM 307 CA SER 60 -30.540 -66.090 -46.236 1.00 1.00 ATOM 308 CA LEU 61 -30.929 -67.816 -49.627 1.00 1.00 ATOM 309 CA ALA 62 -27.573 -69.549 -49.211 1.00 1.00 ATOM 310 CA ASP 63 -28.879 -70.967 -45.923 1.00 1.00 ATOM 311 CA MET 64 -32.205 -72.151 -47.307 1.00 1.00 ATOM 312 CA ALA 65 -30.713 -73.842 -50.389 1.00 1.00 ATOM 313 CA GLU 66 -28.204 -75.638 -48.176 1.00 1.00 ATOM 314 CA ALA 67 -30.874 -76.500 -45.629 1.00 1.00 ATOM 315 CA VAL 68 -32.603 -77.871 -48.657 1.00 1.00 ATOM 316 CA LEU 69 -29.863 -80.386 -49.306 1.00 1.00 ATOM 317 CA GLN 70 -29.790 -81.291 -45.637 1.00 1.00 ATOM 322 CA GLN 71 -34.609 -88.336 -45.966 1.00 1.00 ATOM 323 CA ALA 72 -32.018 -90.385 -47.798 1.00 1.00 ATOM 324 CA PRO 73 -32.738 -88.928 -51.182 1.00 1.00 ATOM 325 CA ASP 74 -29.870 -88.153 -53.561 1.00 1.00 ATOM 326 CA LYS 75 -31.834 -86.249 -56.187 1.00 1.00 ATOM 327 CA ALA 76 -35.182 -84.510 -56.617 1.00 1.00 ATOM 328 CA ILE 77 -36.963 -82.458 -59.246 1.00 1.00 ATOM 329 CA TRP 78 -37.360 -79.022 -57.672 1.00 1.00 ATOM 330 CA LEU 79 -40.387 -77.042 -58.656 1.00 1.00 ATOM 331 CA GLY 80 -40.476 -73.533 -57.259 1.00 1.00 ATOM 332 CA TRP 81 -42.914 -70.621 -57.309 1.00 1.00 ATOM 333 CA SER 82 -42.651 -67.005 -56.101 1.00 1.00 ATOM 334 CA LEU 83 -39.782 -66.721 -53.635 1.00 1.00 ATOM 335 CA GLY 84 -39.023 -70.454 -53.679 1.00 1.00 ATOM 336 CA GLY 85 -38.740 -70.174 -57.464 1.00 1.00 ATOM 337 CA LEU 86 -35.714 -68.057 -56.701 1.00 1.00 ATOM 338 CA VAL 87 -34.339 -70.633 -54.239 1.00 1.00 ATOM 339 CA ALA 88 -35.101 -73.387 -56.671 1.00 1.00 ATOM 340 CA SER 89 -32.999 -71.747 -59.475 1.00 1.00 ATOM 341 CA GLN 90 -30.331 -71.289 -56.893 1.00 1.00 ATOM 342 CA ILE 91 -30.643 -74.949 -56.027 1.00 1.00 ATOM 343 CA ALA 92 -29.982 -75.706 -59.686 1.00 1.00 ATOM 344 CA LEU 93 -27.108 -73.267 -59.635 1.00 1.00 ATOM 345 CA THR 94 -25.330 -74.371 -56.506 1.00 1.00 ATOM 346 CA HIS 95 -26.309 -78.051 -56.197 1.00 1.00 ATOM 347 CA PRO 96 -26.881 -79.454 -59.654 1.00 1.00 ATOM 348 CA GLU 97 -26.103 -82.983 -58.390 1.00 1.00 ATOM 349 CA ARG 98 -29.115 -83.103 -56.102 1.00 1.00 ATOM 350 CA VAL 99 -31.290 -81.551 -58.762 1.00 1.00 ATOM 351 CA GLN 100 -32.753 -83.928 -61.319 1.00 1.00 ATOM 352 CA ALA 101 -34.679 -80.907 -62.554 1.00 1.00 ATOM 353 CA LEU 102 -35.949 -77.393 -61.904 1.00 1.00 ATOM 354 CA VAL 103 -39.177 -75.635 -62.731 1.00 1.00 ATOM 355 CA THR 104 -40.202 -72.121 -61.725 1.00 1.00 ATOM 356 CA VAL 105 -43.650 -70.633 -61.935 1.00 1.00 ATOM 357 CA ALA 106 -43.651 -66.866 -62.500 1.00 1.00 ATOM 358 CA SER 107 -40.149 -66.299 -61.103 1.00 1.00 ATOM 359 CA SER 108 -37.492 -65.830 -63.731 1.00 1.00 ATOM 360 CA PRO 109 -33.893 -66.447 -63.049 1.00 1.00 ATOM 361 CA CYS 110 -32.554 -62.984 -62.301 1.00 1.00 ATOM 362 CA PHE 111 -28.813 -63.106 -61.493 1.00 1.00 ATOM 363 CA SER 112 -27.370 -59.905 -59.915 1.00 1.00 ATOM 364 CA ALA 113 -25.013 -57.359 -61.417 1.00 1.00 ATOM 365 CA ARG 114 -21.646 -57.134 -59.679 1.00 1.00 ATOM 366 CA ASP 115 -21.414 -53.380 -60.205 1.00 1.00 ATOM 367 CA GLU 116 -24.978 -52.600 -59.080 1.00 1.00 ATOM 368 CA TRP 117 -25.934 -52.558 -55.397 1.00 1.00 ATOM 369 CA PRO 118 -28.870 -55.033 -55.119 1.00 1.00 ATOM 370 CA GLY 119 -30.808 -52.518 -53.084 1.00 1.00 ATOM 371 CA ILE 120 -30.742 -49.824 -55.760 1.00 1.00 ATOM 372 CA LYS 121 -32.357 -52.175 -58.268 1.00 1.00 ATOM 373 CA PRO 122 -35.292 -52.559 -55.915 1.00 1.00 ATOM 374 CA ASP 123 -35.439 -48.816 -55.222 1.00 1.00 ATOM 375 CA VAL 124 -35.479 -48.210 -58.957 1.00 1.00 ATOM 376 CA LEU 125 -38.320 -50.590 -59.932 1.00 1.00 ATOM 377 CA ALA 126 -41.640 -48.864 -59.057 1.00 1.00 ATOM 378 CA GLY 127 -43.530 -52.134 -58.680 1.00 1.00 ATOM 379 CA PHE 128 -41.230 -53.356 -55.913 1.00 1.00 ATOM 380 CA GLN 129 -42.196 -50.603 -53.535 1.00 1.00 ATOM 381 CA GLN 130 -43.854 -53.118 -51.202 1.00 1.00 ATOM 382 CA GLN 131 -40.552 -54.992 -51.106 1.00 1.00 ATOM 383 CA LEU 132 -39.125 -51.877 -49.496 1.00 1.00 ATOM 384 CA SER 133 -42.072 -51.547 -47.154 1.00 1.00 ATOM 385 CA ASP 134 -41.350 -55.125 -45.950 1.00 1.00 ATOM 386 CA ASP 135 -37.652 -54.320 -45.475 1.00 1.00 ATOM 387 CA PHE 136 -38.466 -52.942 -42.035 1.00 1.00 ATOM 388 CA GLN 137 -39.041 -55.428 -39.079 1.00 1.00 ATOM 389 CA ARG 138 -42.245 -55.326 -37.028 1.00 1.00 ATOM 390 CA THR 139 -43.921 -53.006 -39.506 1.00 1.00 ATOM 391 CA VAL 140 -45.304 -55.118 -42.343 1.00 1.00 ATOM 392 CA GLU 141 -45.839 -57.878 -39.737 1.00 1.00 ATOM 393 CA ARG 142 -48.007 -55.645 -37.657 1.00 1.00 ATOM 394 CA PHE 143 -50.084 -54.755 -40.764 1.00 1.00 ATOM 395 CA LEU 144 -50.549 -58.234 -42.213 1.00 1.00 ATOM 433 CA ALA 145 -61.920 -54.311 -44.299 1.00 1.00 ATOM 434 CA LEU 146 -64.170 -57.024 -45.701 1.00 1.00 ATOM 435 CA GLN 147 -62.630 -57.945 -49.075 1.00 1.00 ATOM 436 CA THR 148 -65.324 -59.833 -50.946 1.00 1.00 ATOM 437 CA MET 149 -63.769 -63.344 -50.921 1.00 1.00 ATOM 438 CA GLY 150 -61.906 -64.164 -54.146 1.00 1.00 ATOM 439 CA THR 151 -63.664 -66.516 -56.568 1.00 1.00 ATOM 440 CA GLU 152 -60.284 -68.238 -56.463 1.00 1.00 ATOM 441 CA THR 153 -60.472 -69.428 -52.834 1.00 1.00 ATOM 442 CA ALA 154 -63.106 -70.741 -50.380 1.00 1.00 ATOM 443 CA ARG 155 -63.719 -69.503 -46.835 1.00 1.00 ATOM 444 CA GLN 156 -62.409 -72.868 -45.737 1.00 1.00 ATOM 445 CA ASP 157 -59.320 -72.608 -47.913 1.00 1.00 ATOM 446 CA ALA 158 -58.706 -69.165 -46.500 1.00 1.00 ATOM 447 CA ARG 159 -59.254 -70.348 -42.928 1.00 1.00 ATOM 448 CA ALA 160 -56.563 -72.943 -43.422 1.00 1.00 ATOM 449 CA LEU 161 -53.982 -70.265 -44.178 1.00 1.00 ATOM 450 CA LYS 162 -55.140 -68.306 -41.128 1.00 1.00 ATOM 451 CA LYS 163 -54.561 -71.151 -38.720 1.00 1.00 ATOM 452 CA THR 164 -51.338 -71.978 -40.529 1.00 1.00 ATOM 453 CA VAL 165 -50.053 -68.458 -40.041 1.00 1.00 ATOM 454 CA LEU 166 -51.589 -68.152 -36.590 1.00 1.00 ATOM 455 CA ALA 167 -48.642 -70.388 -35.652 1.00 1.00 ATOM 456 CA LEU 168 -45.747 -68.490 -37.228 1.00 1.00 ATOM 457 CA PRO 169 -46.979 -64.931 -37.554 1.00 1.00 ATOM 458 CA MET 170 -45.226 -63.201 -40.433 1.00 1.00 ATOM 459 CA PRO 171 -41.761 -62.387 -39.271 1.00 1.00 ATOM 460 CA GLU 172 -40.158 -65.558 -40.498 1.00 1.00 ATOM 461 CA VAL 173 -41.946 -65.464 -43.865 1.00 1.00 ATOM 462 CA ASP 174 -41.152 -61.765 -44.305 1.00 1.00 ATOM 463 CA VAL 175 -37.460 -62.204 -43.485 1.00 1.00 ATOM 464 CA LEU 176 -37.210 -63.752 -46.984 1.00 1.00 ATOM 465 CA ASN 177 -37.152 -60.206 -48.313 1.00 1.00 ATOM 466 CA GLY 178 -34.759 -58.928 -45.645 1.00 1.00 ATOM 467 CA GLY 179 -31.611 -60.582 -46.988 1.00 1.00 ATOM 468 CA LEU 180 -31.226 -58.546 -50.168 1.00 1.00 ATOM 469 CA GLU 181 -27.537 -57.688 -49.700 1.00 1.00 ATOM 470 CA ILE 182 -25.944 -60.954 -48.708 1.00 1.00 ATOM 471 CA LEU 183 -28.262 -62.844 -51.007 1.00 1.00 ATOM 472 CA LYS 184 -26.721 -60.612 -53.672 1.00 1.00 ATOM 473 CA THR 185 -23.147 -61.180 -52.418 1.00 1.00 ATOM 474 CA VAL 186 -23.700 -64.952 -52.416 1.00 1.00 ATOM 475 CA ASP 187 -25.352 -65.401 -55.827 1.00 1.00 ATOM 476 CA LEU 188 -22.581 -63.305 -57.343 1.00 1.00 ATOM 477 CA ARG 189 -20.454 -66.409 -56.909 1.00 1.00 ATOM 478 CA GLN 190 -22.207 -68.204 -59.727 1.00 1.00 ATOM 479 CA PRO 191 -22.188 -65.421 -62.295 1.00 1.00 ATOM 480 CA LEU 192 -19.614 -67.403 -64.262 1.00 1.00 ATOM 481 CA GLN 193 -21.832 -70.489 -64.303 1.00 1.00 ATOM 482 CA ASN 194 -24.540 -71.839 -66.510 1.00 1.00 ATOM 483 CA VAL 195 -27.613 -73.825 -65.635 1.00 1.00 ATOM 484 CA SER 196 -27.260 -77.056 -67.589 1.00 1.00 ATOM 485 CA MET 197 -29.554 -79.517 -65.747 1.00 1.00 ATOM 486 CA PRO 198 -33.115 -79.657 -67.190 1.00 1.00 ATOM 487 CA PHE 199 -35.065 -76.428 -66.605 1.00 1.00 ATOM 488 CA LEU 200 -38.575 -75.215 -67.356 1.00 1.00 ATOM 489 CA ARG 201 -39.852 -71.653 -66.999 1.00 1.00 ATOM 490 CA LEU 202 -43.525 -70.992 -66.908 1.00 1.00 ATOM 491 CA TYR 203 -44.702 -67.450 -67.149 1.00 1.00 ATOM 492 CA GLY 204 -48.082 -65.926 -66.203 1.00 1.00 ATOM 493 CA TYR 205 -49.471 -63.324 -68.631 1.00 1.00 ATOM 494 CA LEU 206 -51.014 -60.924 -66.053 1.00 1.00 ATOM 495 CA ASP 207 -48.662 -61.237 -63.080 1.00 1.00 ATOM 496 CA GLY 208 -48.099 -57.627 -62.161 1.00 1.00 ATOM 497 CA LEU 209 -44.760 -57.990 -60.317 1.00 1.00 ATOM 498 CA VAL 210 -42.891 -60.940 -61.841 1.00 1.00 ATOM 499 CA PRO 211 -44.028 -60.227 -65.390 1.00 1.00 ATOM 500 CA ARG 212 -43.163 -62.547 -68.307 1.00 1.00 ATOM 501 CA LYS 213 -40.958 -59.774 -69.753 1.00 1.00 ATOM 502 CA VAL 214 -38.484 -60.208 -66.847 1.00 1.00 ATOM 503 CA VAL 215 -37.270 -63.493 -68.364 1.00 1.00 ATOM 504 CA PRO 216 -36.430 -62.771 -72.031 1.00 1.00 ATOM 505 CA MET 217 -32.693 -62.896 -71.271 1.00 1.00 ATOM 506 CA LEU 218 -32.921 -66.131 -69.213 1.00 1.00 ATOM 507 CA ASP 219 -31.449 -68.423 -71.881 1.00 1.00 ATOM 508 CA LYS 220 -28.268 -66.327 -71.689 1.00 1.00 ATOM 509 CA LEU 221 -27.648 -68.475 -68.616 1.00 1.00 ATOM 510 CA TRP 222 -30.039 -71.354 -69.120 1.00 1.00 ATOM 511 CA PRO 223 -29.884 -72.586 -72.687 1.00 1.00 ATOM 512 CA HIS 224 -32.259 -75.434 -73.602 1.00 1.00 ATOM 513 CA SER 225 -34.494 -73.793 -71.020 1.00 1.00 ATOM 514 CA GLU 226 -37.887 -75.223 -72.065 1.00 1.00 ATOM 515 CA SER 227 -40.866 -72.931 -71.520 1.00 1.00 ATOM 516 CA TYR 228 -44.537 -72.723 -70.740 1.00 1.00 ATOM 517 CA ILE 229 -46.937 -69.800 -70.653 1.00 1.00 ATOM 518 CA PHE 230 -50.407 -69.483 -69.096 1.00 1.00 ATOM 519 CA ALA 231 -52.704 -66.631 -70.349 1.00 1.00 ATOM 520 CA LYS 232 -55.288 -64.673 -68.259 1.00 1.00 ATOM 521 CA ALA 233 -53.237 -65.729 -65.227 1.00 1.00 ATOM 522 CA ALA 234 -52.134 -63.725 -62.188 1.00 1.00 ATOM 523 CA HIS 235 -49.543 -64.365 -59.491 1.00 1.00 ATOM 524 CA ALA 236 -51.218 -67.301 -57.800 1.00 1.00 ATOM 525 CA PRO 237 -50.591 -69.493 -60.817 1.00 1.00 ATOM 526 CA PHE 238 -51.290 -72.816 -59.101 1.00 1.00 ATOM 527 CA ILE 239 -54.515 -71.787 -57.362 1.00 1.00 ATOM 528 CA SER 240 -55.661 -69.765 -60.376 1.00 1.00 ATOM 529 CA HIS 241 -55.031 -72.012 -63.383 1.00 1.00 ATOM 530 CA PRO 242 -54.294 -75.477 -61.871 1.00 1.00 ATOM 531 CA ALA 243 -55.466 -77.735 -64.637 1.00 1.00 ATOM 532 CA GLU 244 -53.254 -75.877 -67.088 1.00 1.00 ATOM 533 CA PHE 245 -50.438 -75.831 -64.552 1.00 1.00 ATOM 534 CA CYS 246 -50.782 -79.569 -64.224 1.00 1.00 ATOM 535 CA HIS 247 -51.049 -80.372 -67.943 1.00 1.00 ATOM 536 CA LEU 248 -47.790 -78.476 -68.439 1.00 1.00 ATOM 537 CA LEU 249 -45.845 -79.740 -65.463 1.00 1.00 ATOM 538 CA VAL 250 -46.701 -83.320 -66.294 1.00 1.00 TER END ################################ # # # END # # # ################################ From mailer@bialko.llnl.gov Wed Aug 14 08:50:08 2002 Date: Wed, 14 Aug 2002 08:50:02 -0700 (PDT) From: Automatic Reply To: karplus@soe.ucsc.edu Subject: T0171 TS samt02.pdb 2 X-SpamBouncer: 1.4 (10/07/01) X-SBPass: NoBounce X-SBClass: OK # # Protein Structure Prediction Center, LLNL, Livermore, CA # Verification system Wed Aug 14 08:22:05 PDT 2002 by Adam Zemla # # The PIN number of your submission is: PIN_360838_23356 # (PIN number is not an ACCESSION CODE) # Thank you for your submission. Your prediction has been accepted with an ACCESSION CODE: T0171TS189_2 Current information on models submitted in prediction T0171TS189 MODEL_INDEX PIN CODE DATE E-mail T0171TS189_2 PIN_360838_23356 5035-2079-5263 08/14/02 08:22:05 casp5@bialko.llnl.gov T0171TS189_1 PIN_353339_23354 5035-2079-5263 08/14/02 08:21:28 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 T0171 MODEL_INDEX PIN CODE DATE E-mail T0171TS189_1 PIN_353339_23354 5035-2079-5263 08/14/02 08:21:28 casp5@bialko.llnl.gov T0171TS189_2 PIN_360838_23356 5035-2079-5263 08/14/02 08:22:05 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 T0171 AUTHOR 5035-2079-5263 # Reading MODEL 2 PARENT 1A8S # Loading PARENT structure: 1a8s (chain: ) # Number of residues in PARENT structure: 273 # Reading prediction format TS (DONE) # Checking the TS prediction MODEL 2 # IMPORTANT NOTE! Not complete main chain atoms for residue N 2 # !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! # # It is requested that coordinate data be supplied for at least # # all non-hydrogen main chain atoms, i.e. the N, CA, C and O # # atoms of every residue. Specifically, if only CA atoms are # # predicted by the method, predictors are encouraged to build # # the main chain atoms for every residue before submission to # # CASP. If only CA atoms were submitted it would not be possible # # to run most of the analysis software, which would severely # # limit the evaluation of that prediction. # # !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! # # IMPORTANT NOTE! Not complete main chain atoms for residue N 3 # IMPORTANT NOTE! Not complete main chain atoms for residue I 4 # IMPORTANT NOTE! Not complete main chain atoms for residue W 5 # IMPORTANT NOTE! Not complete main chain atoms for residue W 6 # IMPORTANT NOTE! Not complete main chain atoms for residue Q 7 # IMPORTANT NOTE! Not complete main chain atoms for residue T 8 # IMPORTANT NOTE! Not complete main chain atoms for residue K 9 # IMPORTANT NOTE! Not complete main chain atoms for residue G 10 # IMPORTANT NOTE! Not complete main chain atoms for residue Q 11 # IMPORTANT NOTE! Not complete main chain atoms for residue G 12 # IMPORTANT NOTE! Not complete main chain atoms for residue N 13 # IMPORTANT NOTE! Not complete main chain atoms for residue V 14 # IMPORTANT NOTE! Not complete main chain atoms for residue L 16 # IMPORTANT NOTE! Not complete main chain atoms for residue V 17 # IMPORTANT NOTE! Not complete main chain atoms for residue L 18 # IMPORTANT NOTE! Not complete main chain atoms for residue L 19 # IMPORTANT NOTE! Not complete main chain atoms for residue H 20 # IMPORTANT NOTE! Not complete main chain atoms for residue G 21 # IMPORTANT NOTE! Not complete main chain atoms for residue W 22 # IMPORTANT NOTE! Not complete main chain atoms for residue G 23 # IMPORTANT NOTE! Not complete main chain atoms for residue L 24 # IMPORTANT NOTE! Not complete main chain atoms for residue N 25 # IMPORTANT NOTE! Not complete main chain atoms for residue A 26 # IMPORTANT NOTE! Not complete main chain atoms for residue E 27 # IMPORTANT NOTE! Not complete main chain atoms for residue V 28 # IMPORTANT NOTE! Not complete main chain atoms for residue W 29 # IMPORTANT NOTE! Not complete main chain atoms for residue R 30 # IMPORTANT NOTE! Not complete main chain atoms for residue C 31 # IMPORTANT NOTE! Not complete main chain atoms for residue I 32 # IMPORTANT NOTE! Not complete main chain atoms for residue D 33 # IMPORTANT NOTE! Not complete main chain atoms for residue E 34 # IMPORTANT NOTE! Not complete main chain atoms for residue E 35 # IMPORTANT NOTE! Not complete main chain atoms for residue L 36 # IMPORTANT NOTE! Not complete main chain atoms for residue S 37 # IMPORTANT NOTE! Not complete main chain atoms for residue S 38 # IMPORTANT NOTE! Not complete main chain atoms for residue H 39 # IMPORTANT NOTE! Not complete main chain atoms for residue F 40 # IMPORTANT NOTE! Not complete main chain atoms for residue T 41 # IMPORTANT NOTE! Not complete main chain atoms for residue L 42 # IMPORTANT NOTE! Not complete main chain atoms for residue H 43 # IMPORTANT NOTE! Not complete main chain atoms for residue L 44 # IMPORTANT NOTE! Not complete main chain atoms for residue V 45 # IMPORTANT NOTE! Not complete main chain atoms for residue D 46 # IMPORTANT NOTE! Not complete main chain atoms for residue L 47 # IMPORTANT NOTE! Not complete main chain atoms for residue P 48 # IMPORTANT NOTE! Not complete main chain atoms for residue G 49 # IMPORTANT NOTE! Not complete main chain atoms for residue F 50 # IMPORTANT NOTE! Not complete main chain atoms for residue G 51 # IMPORTANT NOTE! Not complete main chain atoms for residue R 52 # IMPORTANT NOTE! Not complete main chain atoms for residue S 53 # IMPORTANT NOTE! Not complete main chain atoms for residue R 54 # IMPORTANT NOTE! Not complete main chain atoms for residue G 55 # IMPORTANT NOTE! Not complete main chain atoms for residue F 56 # IMPORTANT NOTE! Not complete main chain atoms for residue G 57 # IMPORTANT NOTE! Not complete main chain atoms for residue A 58 # IMPORTANT NOTE! Not complete main chain atoms for residue L 59 # IMPORTANT NOTE! Not complete main chain atoms for residue S 60 # IMPORTANT NOTE! Not complete main chain atoms for residue L 61 # IMPORTANT NOTE! Not complete main chain atoms for residue A 62 # IMPORTANT NOTE! Not complete main chain atoms for residue D 63 # IMPORTANT NOTE! Not complete main chain atoms for residue M 64 # IMPORTANT NOTE! Not complete main chain atoms for residue A 65 # IMPORTANT NOTE! Not complete main chain atoms for residue E 66 # IMPORTANT NOTE! Not complete main chain atoms for residue A 67 # IMPORTANT NOTE! Not complete main chain atoms for residue V 68 # IMPORTANT NOTE! Not complete main chain atoms for residue L 69 # IMPORTANT NOTE! Not complete main chain atoms for residue Q 70 # IMPORTANT NOTE! Not complete main chain atoms for residue Q 71 # IMPORTANT NOTE! Not complete main chain atoms for residue A 72 # IMPORTANT NOTE! Not complete main chain atoms for residue P 73 # IMPORTANT NOTE! Not complete main chain atoms for residue D 74 # IMPORTANT NOTE! Not complete main chain atoms for residue K 75 # IMPORTANT NOTE! Not complete main chain atoms for residue A 76 # IMPORTANT NOTE! Not complete main chain atoms for residue I 77 # IMPORTANT NOTE! Not complete main chain atoms for residue W 78 # IMPORTANT NOTE! Not complete main chain atoms for residue L 79 # IMPORTANT NOTE! Not complete main chain atoms for residue G 80 # IMPORTANT NOTE! Not complete main chain atoms for residue W 81 # IMPORTANT NOTE! Not complete main chain atoms for residue S 82 # IMPORTANT NOTE! Not complete main chain atoms for residue L 83 # IMPORTANT NOTE! Not complete main chain atoms for residue G 84 # IMPORTANT NOTE! Not complete main chain atoms for residue G 85 # IMPORTANT NOTE! Not complete main chain atoms for residue L 86 # IMPORTANT NOTE! Not complete main chain atoms for residue V 87 # IMPORTANT NOTE! Not complete main chain atoms for residue A 88 # IMPORTANT NOTE! Not complete main chain atoms for residue S 89 # IMPORTANT NOTE! Not complete main chain atoms for residue Q 90 # IMPORTANT NOTE! Not complete main chain atoms for residue I 91 # IMPORTANT NOTE! Not complete main chain atoms for residue A 92 # IMPORTANT NOTE! Not complete main chain atoms for residue L 93 # IMPORTANT NOTE! Not complete main chain atoms for residue T 94 # IMPORTANT NOTE! Not complete main chain atoms for residue H 95 # IMPORTANT NOTE! Not complete main chain atoms for residue P 96 # IMPORTANT NOTE! Not complete main chain atoms for residue E 97 # IMPORTANT NOTE! Not complete main chain atoms for residue R 98 # IMPORTANT NOTE! Not complete main chain atoms for residue V 99 # IMPORTANT NOTE! Not complete main chain atoms for residue Q 100 # IMPORTANT NOTE! Not complete main chain atoms for residue A 101 # IMPORTANT NOTE! Not complete main chain atoms for residue L 102 # IMPORTANT NOTE! Not complete main chain atoms for residue V 103 # IMPORTANT NOTE! Not complete main chain atoms for residue T 104 # IMPORTANT NOTE! Not complete main chain atoms for residue V 105 # IMPORTANT NOTE! Not complete main chain atoms for residue A 106 # IMPORTANT NOTE! Not complete main chain atoms for residue S 107 # IMPORTANT NOTE! Not complete main chain atoms for residue S 108 # IMPORTANT NOTE! Not complete main chain atoms for residue P 109 # IMPORTANT NOTE! Not complete main chain atoms for residue C 110 # IMPORTANT NOTE! Not complete main chain atoms for residue F 111 # IMPORTANT NOTE! Not complete main chain atoms for residue S 112 # IMPORTANT NOTE! Not complete main chain atoms for residue A 113 # IMPORTANT NOTE! Not complete main chain atoms for residue R 114 # IMPORTANT NOTE! Not complete main chain atoms for residue D 115 # IMPORTANT NOTE! Not complete main chain atoms for residue E 116 # IMPORTANT NOTE! Not complete main chain atoms for residue W 117 # IMPORTANT NOTE! Not complete main chain atoms for residue P 118 # IMPORTANT NOTE! Not complete main chain atoms for residue G 119 # IMPORTANT NOTE! Not complete main chain atoms for residue I 120 # IMPORTANT NOTE! Not complete main chain atoms for residue K 121 # IMPORTANT NOTE! Not complete main chain atoms for residue P 122 # IMPORTANT NOTE! Not complete main chain atoms for residue D 123 # IMPORTANT NOTE! Not complete main chain atoms for residue V 124 # IMPORTANT NOTE! Not complete main chain atoms for residue L 125 # IMPORTANT NOTE! Not complete main chain atoms for residue A 126 # IMPORTANT NOTE! Not complete main chain atoms for residue G 127 # IMPORTANT NOTE! Not complete main chain atoms for residue F 128 # IMPORTANT NOTE! Not complete main chain atoms for residue Q 129 # IMPORTANT NOTE! Not complete main chain atoms for residue Q 130 # IMPORTANT NOTE! Not complete main chain atoms for residue Q 131 # IMPORTANT NOTE! Not complete main chain atoms for residue L 132 # IMPORTANT NOTE! Not complete main chain atoms for residue S 133 # IMPORTANT NOTE! Not complete main chain atoms for residue D 134 # IMPORTANT NOTE! Not complete main chain atoms for residue D 135 # IMPORTANT NOTE! Not complete main chain atoms for residue F 136 # IMPORTANT NOTE! Not complete main chain atoms for residue Q 137 # IMPORTANT NOTE! Not complete main chain atoms for residue R 138 # IMPORTANT NOTE! Not complete main chain atoms for residue T 139 # IMPORTANT NOTE! Not complete main chain atoms for residue V 140 # IMPORTANT NOTE! Not complete main chain atoms for residue E 141 # IMPORTANT NOTE! Not complete main chain atoms for residue R 142 # IMPORTANT NOTE! Not complete main chain atoms for residue F 143 # IMPORTANT NOTE! Not complete main chain atoms for residue L 144 # IMPORTANT NOTE! Not complete main chain atoms for residue A 145 # IMPORTANT NOTE! Not complete main chain atoms for residue L 146 # IMPORTANT NOTE! Not complete main chain atoms for residue Q 147 # IMPORTANT NOTE! Not complete main chain atoms for residue T 148 # IMPORTANT NOTE! Not complete main chain atoms for residue M 149 # IMPORTANT NOTE! Not complete main chain atoms for residue G 150 # IMPORTANT NOTE! Not complete main chain atoms for residue T 151 # IMPORTANT NOTE! Not complete main chain atoms for residue E 152 # IMPORTANT NOTE! Not complete main chain atoms for residue T 153 # IMPORTANT NOTE! Not complete main chain atoms for residue A 154 # IMPORTANT NOTE! Not complete main chain atoms for residue R 155 # IMPORTANT NOTE! Not complete main chain atoms for residue Q 156 # IMPORTANT NOTE! Not complete main chain atoms for residue D 157 # IMPORTANT NOTE! Not complete main chain atoms for residue A 158 # IMPORTANT NOTE! Not complete main chain atoms for residue R 159 # IMPORTANT NOTE! Not complete main chain atoms for residue A 160 # IMPORTANT NOTE! Not complete main chain atoms for residue L 161 # IMPORTANT NOTE! Not complete main chain atoms for residue K 162 # IMPORTANT NOTE! Not complete main chain atoms for residue K 163 # IMPORTANT NOTE! Not complete main chain atoms for residue T 164 # IMPORTANT NOTE! Not complete main chain atoms for residue V 165 # IMPORTANT NOTE! Not complete main chain atoms for residue L 166 # IMPORTANT NOTE! Not complete main chain atoms for residue A 167 # IMPORTANT NOTE! Not complete main chain atoms for residue L 168 # IMPORTANT NOTE! Not complete main chain atoms for residue P 169 # IMPORTANT NOTE! Not complete main chain atoms for residue V 173 # IMPORTANT NOTE! Not complete main chain atoms for residue D 174 # IMPORTANT NOTE! Not complete main chain atoms for residue V 175 # IMPORTANT NOTE! Not complete main chain atoms for residue L 176 # IMPORTANT NOTE! Not complete main chain atoms for residue N 177 # IMPORTANT NOTE! Not complete main chain atoms for residue G 178 # IMPORTANT NOTE! Not complete main chain atoms for residue G 179 # IMPORTANT NOTE! Not complete main chain atoms for residue L 180 # IMPORTANT NOTE! Not complete main chain atoms for residue E 181 # IMPORTANT NOTE! Not complete main chain atoms for residue I 182 # IMPORTANT NOTE! Not complete main chain atoms for residue L 183 # IMPORTANT NOTE! Not complete main chain atoms for residue K 184 # IMPORTANT NOTE! Not complete main chain atoms for residue T 185 # IMPORTANT NOTE! Not complete main chain atoms for residue V 186 # IMPORTANT NOTE! Not complete main chain atoms for residue D 187 # IMPORTANT NOTE! Not complete main chain atoms for residue L 188 # IMPORTANT NOTE! Not complete main chain atoms for residue R 189 # IMPORTANT NOTE! Not complete main chain atoms for residue Q 190 # IMPORTANT NOTE! Not complete main chain atoms for residue P 191 # IMPORTANT NOTE! Not complete main chain atoms for residue L 192 # IMPORTANT NOTE! Not complete main chain atoms for residue Q 193 # IMPORTANT NOTE! Not complete main chain atoms for residue N 194 # IMPORTANT NOTE! Not complete main chain atoms for residue V 195 # IMPORTANT NOTE! Not complete main chain atoms for residue S 196 # IMPORTANT NOTE! Not complete main chain atoms for residue M 197 # IMPORTANT NOTE! Not complete main chain atoms for residue P 198 # IMPORTANT NOTE! Not complete main chain atoms for residue F 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 L 202 # IMPORTANT NOTE! Not complete main chain atoms for residue Y 203 # IMPORTANT NOTE! Not complete main chain atoms for residue G 204 # IMPORTANT NOTE! Not complete main chain atoms for residue Y 205 # IMPORTANT NOTE! Not complete main chain atoms for residue L 206 # IMPORTANT NOTE! Not complete main chain atoms for residue D 207 # IMPORTANT NOTE! Not complete main chain atoms for residue G 208 # IMPORTANT NOTE! Not complete main chain atoms for residue L 209 # IMPORTANT NOTE! Not complete main chain atoms for residue V 210 # IMPORTANT NOTE! Not complete main chain atoms for residue P 211 # IMPORTANT NOTE! Not complete main chain atoms for residue R 212 # IMPORTANT NOTE! Not complete main chain atoms for residue K 213 # IMPORTANT NOTE! Not complete main chain atoms for residue V 214 # IMPORTANT NOTE! Not complete main chain atoms for residue V 215 # IMPORTANT NOTE! Not complete main chain atoms for residue P 216 # IMPORTANT NOTE! Not complete main chain atoms for residue M 217 # IMPORTANT NOTE! Not complete main chain atoms for residue L 218 # IMPORTANT NOTE! Not complete main chain atoms for residue D 219 # IMPORTANT NOTE! Not complete main chain atoms for residue K 220 # IMPORTANT NOTE! Not complete main chain atoms for residue L 221 # IMPORTANT NOTE! Not complete main chain atoms for residue W 222 # IMPORTANT NOTE! Not complete main chain atoms for residue P 223 # IMPORTANT NOTE! Not complete main chain atoms for residue H 224 # IMPORTANT NOTE! Not complete main chain atoms for residue S 225 # IMPORTANT NOTE! Not complete main chain atoms for residue E 226 # IMPORTANT NOTE! Not complete main chain atoms for residue S 227 # IMPORTANT NOTE! Not complete main chain atoms for residue Y 228 # IMPORTANT NOTE! Not complete main chain atoms for residue I 229 # IMPORTANT NOTE! Not complete main chain atoms for residue F 230 # IMPORTANT NOTE! Not complete main chain atoms for residue A 231 # IMPORTANT NOTE! Not complete main chain atoms for residue K 232 # IMPORTANT NOTE! Not complete main chain atoms for residue A 233 # IMPORTANT NOTE! Not complete main chain atoms for residue A 234 # IMPORTANT NOTE! Not complete main chain atoms for residue H 235 # IMPORTANT NOTE! Not complete main chain atoms for residue A 236 # IMPORTANT NOTE! Not complete main chain atoms for residue P 237 # IMPORTANT NOTE! Not complete main chain atoms for residue F 238 # IMPORTANT NOTE! Not complete main chain atoms for residue I 239 # IMPORTANT NOTE! Not complete main chain atoms for residue S 240 # IMPORTANT NOTE! Not complete main chain atoms for residue H 241 # IMPORTANT NOTE! Not complete main chain atoms for residue P 242 # IMPORTANT NOTE! Not complete main chain atoms for residue A 243 # IMPORTANT NOTE! Not complete main chain atoms for residue E 244 # IMPORTANT NOTE! Not complete main chain atoms for residue F 245 # IMPORTANT NOTE! Not complete main chain atoms for residue C 246 # IMPORTANT NOTE! Not complete main chain atoms for residue H 247 # IMPORTANT NOTE! Not complete main chain atoms for residue L 248 # IMPORTANT NOTE! Not complete main chain atoms for residue L 249 # IMPORTANT NOTE! Not complete main chain atoms for residue V 250 # Checking the TS prediction MODEL 2 (DONE) # MODEL index: 2 # Target name: T0171 # Total number of residues in target: 256 # Total number of residues in model: 245 # Total number of atoms in model: 245 # Number of atoms with 1.0 occupancy: 245 # Number of fragments in model: 1 # Number of METHOD records: 1 # No errors. # Number of Warnings: 245 ################################ # # # SUBMISSION # # # ################################ # # # BEGIN # # # ################################ PFRMAT TS TARGET T0171 AUTHOR 5035-2079-5263 METHOD CAFASP MODEL 2 PARENT 1A8S ATOM 9 CA ASN 2 37.333 73.282 54.579 1.00 1.00 ATOM 10 CA ASN 3 36.580 70.681 57.240 1.00 1.00 ATOM 11 CA ILE 4 32.856 70.113 57.682 1.00 1.00 ATOM 12 CA TRP 5 31.627 68.462 60.897 1.00 1.00 ATOM 13 CA TRP 6 28.411 66.439 60.629 1.00 1.00 ATOM 14 CA GLN 7 26.166 64.099 62.642 1.00 1.00 ATOM 15 CA THR 8 24.698 60.941 61.140 1.00 1.00 ATOM 16 CA LYS 9 22.303 58.870 63.267 1.00 1.00 ATOM 17 CA GLY 10 19.954 55.967 62.485 1.00 1.00 ATOM 18 CA GLN 11 19.164 54.124 59.263 1.00 1.00 ATOM 19 CA GLY 12 16.463 54.386 56.586 1.00 1.00 ATOM 20 CA ASN 13 15.648 57.217 54.208 1.00 1.00 ATOM 21 CA VAL 14 18.022 60.127 54.777 1.00 1.00 ATOM 22 CA LEU 16 16.794 63.419 56.171 1.00 1.00 ATOM 23 CA VAL 17 19.356 66.207 55.993 1.00 1.00 ATOM 24 CA LEU 18 18.921 69.231 58.271 1.00 1.00 ATOM 25 CA LEU 19 20.554 72.612 57.612 1.00 1.00 ATOM 26 CA HIS 20 20.688 74.927 60.665 1.00 1.00 ATOM 27 CA GLY 21 20.002 78.593 61.246 1.00 1.00 ATOM 28 CA TRP 22 22.341 81.511 62.120 1.00 1.00 ATOM 29 CA GLY 23 24.446 81.736 64.174 1.00 1.00 ATOM 30 CA LEU 24 23.755 78.190 65.390 1.00 1.00 ATOM 31 CA ASN 25 24.965 74.741 64.399 1.00 1.00 ATOM 32 CA ALA 26 23.691 71.146 63.929 1.00 1.00 ATOM 33 CA GLU 27 22.938 70.994 67.666 1.00 1.00 ATOM 34 CA VAL 28 19.884 73.226 67.208 1.00 1.00 ATOM 35 CA TRP 29 18.120 70.484 65.223 1.00 1.00 ATOM 36 CA ARG 30 18.552 67.711 67.824 1.00 1.00 ATOM 37 CA CYS 31 14.853 67.478 68.820 1.00 1.00 ATOM 38 CA ILE 32 13.601 66.905 65.253 1.00 1.00 ATOM 39 CA ASP 33 16.561 64.544 64.630 1.00 1.00 ATOM 40 CA GLU 34 15.929 62.319 67.692 1.00 1.00 ATOM 41 CA GLU 35 12.214 62.165 66.862 1.00 1.00 ATOM 42 CA LEU 36 12.650 61.244 63.202 1.00 1.00 ATOM 43 CA SER 37 15.497 58.755 63.724 1.00 1.00 ATOM 44 CA SER 38 13.285 56.978 66.274 1.00 1.00 ATOM 46 CA HIS 39 12.825 54.823 61.210 1.00 1.00 ATOM 47 CA PHE 40 14.733 57.518 59.312 1.00 1.00 ATOM 48 CA THR 41 18.449 58.298 59.017 1.00 1.00 ATOM 49 CA LEU 42 19.114 61.864 60.208 1.00 1.00 ATOM 50 CA HIS 43 22.126 63.889 58.992 1.00 1.00 ATOM 51 CA LEU 44 22.974 67.445 60.151 1.00 1.00 ATOM 52 CA VAL 45 26.176 69.270 59.260 1.00 1.00 ATOM 53 CA ASP 46 27.793 72.377 60.761 1.00 1.00 ATOM 54 CA LEU 47 27.914 75.159 58.148 1.00 1.00 ATOM 55 CA PRO 48 31.427 76.413 57.437 1.00 1.00 ATOM 56 CA GLY 49 32.579 78.626 60.309 1.00 1.00 ATOM 57 CA PHE 50 29.858 77.359 62.640 1.00 1.00 ATOM 58 CA GLY 51 29.958 74.728 65.428 1.00 1.00 ATOM 59 CA ARG 52 32.743 72.230 64.893 1.00 1.00 ATOM 60 CA SER 53 33.504 72.964 61.248 1.00 1.00 ATOM 61 CA ARG 54 36.699 74.837 60.430 1.00 1.00 ATOM 62 CA GLY 55 36.423 78.632 60.089 1.00 1.00 ATOM 63 CA PHE 56 37.633 79.896 56.761 1.00 1.00 ATOM 65 CA GLY 57 36.595 83.317 52.906 1.00 1.00 ATOM 66 CA ALA 58 33.643 81.744 51.115 1.00 1.00 ATOM 67 CA LEU 59 31.080 82.813 53.734 1.00 1.00 ATOM 68 CA SER 60 28.267 83.135 51.208 1.00 1.00 ATOM 69 CA LEU 61 25.267 81.077 49.988 1.00 1.00 ATOM 70 CA ALA 62 26.865 79.717 46.791 1.00 1.00 ATOM 71 CA ASP 63 29.654 78.219 48.927 1.00 1.00 ATOM 72 CA MET 64 27.267 77.031 51.674 1.00 1.00 ATOM 73 CA ALA 65 25.282 75.310 48.936 1.00 1.00 ATOM 74 CA GLU 66 28.379 73.742 47.341 1.00 1.00 ATOM 75 CA ALA 67 29.677 72.504 50.721 1.00 1.00 ATOM 76 CA VAL 68 26.265 70.828 51.298 1.00 1.00 ATOM 77 CA LEU 69 26.474 69.378 47.772 1.00 1.00 ATOM 78 CA GLN 70 29.842 67.840 48.615 1.00 1.00 ATOM 83 CA GLN 71 27.589 60.227 51.610 1.00 1.00 ATOM 84 CA ALA 72 26.116 59.210 48.250 1.00 1.00 ATOM 85 CA PRO 73 22.653 60.093 49.469 1.00 1.00 ATOM 86 CA ASP 74 19.668 59.172 47.385 1.00 1.00 ATOM 87 CA LYS 75 16.021 60.165 47.843 1.00 1.00 ATOM 88 CA ALA 76 16.971 62.615 50.577 1.00 1.00 ATOM 89 CA ILE 77 14.622 65.018 52.365 1.00 1.00 ATOM 90 CA TRP 78 16.340 68.360 52.925 1.00 1.00 ATOM 91 CA LEU 79 15.030 70.538 55.779 1.00 1.00 ATOM 92 CA GLY 80 16.486 74.038 56.262 1.00 1.00 ATOM 93 CA TRP 81 15.633 76.322 59.201 1.00 1.00 ATOM 94 CA SER 82 16.004 80.128 58.603 1.00 1.00 ATOM 95 CA LEU 83 19.356 80.732 56.971 1.00 1.00 ATOM 96 CA GLY 84 19.555 76.977 56.363 1.00 1.00 ATOM 97 CA GLY 85 16.341 77.197 54.272 1.00 1.00 ATOM 98 CA LEU 86 18.351 79.601 52.010 1.00 1.00 ATOM 99 CA VAL 87 21.133 77.011 51.935 1.00 1.00 ATOM 100 CA ALA 88 18.748 74.241 50.814 1.00 1.00 ATOM 101 CA SER 89 17.214 76.521 48.177 1.00 1.00 ATOM 102 CA GLN 90 20.601 77.514 46.749 1.00 1.00 ATOM 103 CA ILE 91 21.762 73.892 46.796 1.00 1.00 ATOM 104 CA ALA 92 18.771 72.940 44.651 1.00 1.00 ATOM 105 CA LEU 93 19.130 75.958 42.369 1.00 1.00 ATOM 106 CA THR 94 22.831 75.139 41.741 1.00 1.00 ATOM 107 CA HIS 95 22.703 71.340 41.752 1.00 1.00 ATOM 108 CA PRO 96 19.141 70.240 41.006 1.00 1.00 ATOM 110 CA GLU 97 18.522 64.230 41.385 1.00 1.00 ATOM 111 CA ARG 98 19.350 63.265 45.012 1.00 1.00 ATOM 112 CA VAL 99 16.379 64.960 46.627 1.00 1.00 ATOM 113 CA GLN 100 12.972 63.385 47.220 1.00 1.00 ATOM 114 CA ALA 101 11.531 66.397 49.110 1.00 1.00 ATOM 115 CA LEU 102 12.465 69.749 50.740 1.00 1.00 ATOM 116 CA VAL 103 11.250 71.880 53.615 1.00 1.00 ATOM 117 CA THR 104 11.703 75.521 54.412 1.00 1.00 ATOM 118 CA VAL 105 11.144 76.140 58.120 1.00 1.00 ATOM 119 CA ALA 106 11.003 79.782 59.323 1.00 1.00 ATOM 120 CA SER 107 13.197 80.276 56.252 1.00 1.00 ATOM 121 CA SER 108 14.827 83.274 54.584 1.00 1.00 ATOM 122 CA PRO 109 13.678 82.813 50.942 1.00 1.00 ATOM 123 CA CYS 110 12.752 84.437 48.819 1.00 1.00 ATOM 124 CA PHE 111 14.479 87.657 49.860 1.00 1.00 ATOM 125 CA SER 112 14.584 89.509 53.187 1.00 1.00 ATOM 126 CA ALA 113 15.958 92.829 52.037 1.00 1.00 ATOM 127 CA ARG 114 13.672 95.718 51.083 1.00 1.00 ATOM 128 CA ASP 115 14.255 96.572 47.406 1.00 1.00 ATOM 129 CA GLU 116 12.231 98.054 44.516 1.00 1.00 ATOM 130 CA TRP 117 11.214 94.523 43.524 1.00 1.00 ATOM 131 CA PRO 118 10.632 93.479 47.166 1.00 1.00 ATOM 134 CA GLY 119 11.188 93.429 52.860 1.00 1.00 ATOM 135 CA ILE 120 13.238 94.817 55.774 1.00 1.00 ATOM 136 CA LYS 121 15.380 97.924 55.276 1.00 1.00 ATOM 137 CA PRO 122 19.134 97.579 55.042 1.00 1.00 ATOM 138 CA ASP 123 19.467 99.543 58.296 1.00 1.00 ATOM 139 CA VAL 124 18.124 96.467 60.143 1.00 1.00 ATOM 140 CA LEU 125 20.961 94.268 58.873 1.00 1.00 ATOM 141 CA ALA 126 23.489 97.043 59.396 1.00 1.00 ATOM 142 CA GLY 127 22.317 97.126 63.004 1.00 1.00 ATOM 143 CA PHE 128 23.036 93.396 63.362 1.00 1.00 ATOM 144 CA GLN 129 26.520 93.740 61.841 1.00 1.00 ATOM 145 CA GLN 130 27.239 96.724 64.111 1.00 1.00 ATOM 146 CA GLN 131 26.144 94.838 67.249 1.00 1.00 ATOM 147 CA LEU 132 28.145 91.773 66.030 1.00 1.00 ATOM 148 CA SER 133 31.276 93.896 65.940 1.00 1.00 ATOM 149 CA ASP 134 30.600 95.722 69.243 1.00 1.00 ATOM 150 CA ASP 135 29.615 92.733 71.407 1.00 1.00 ATOM 151 CA PHE 136 28.354 89.611 69.609 1.00 1.00 ATOM 152 CA GLN 137 28.102 87.626 72.882 1.00 1.00 ATOM 153 CA ARG 138 25.621 90.243 74.128 1.00 1.00 ATOM 154 CA THR 139 23.824 90.419 70.752 1.00 1.00 ATOM 155 CA VAL 140 23.159 86.666 70.943 1.00 1.00 ATOM 156 CA GLU 141 21.826 87.022 74.483 1.00 1.00 ATOM 157 CA ARG 142 19.610 89.946 73.338 1.00 1.00 ATOM 158 CA PHE 143 18.267 88.142 70.233 1.00 1.00 ATOM 159 CA LEU 144 17.364 85.008 72.205 1.00 1.00 ATOM 160 CA ALA 145 15.999 86.992 75.104 1.00 1.00 ATOM 161 CA LEU 146 13.764 89.182 72.957 1.00 1.00 ATOM 162 CA GLN 147 12.666 88.490 69.354 1.00 1.00 ATOM 163 CA THR 148 13.961 85.012 68.508 1.00 1.00 ATOM 169 CA MET 149 3.115 90.603 76.148 1.00 1.00 ATOM 170 CA GLY 150 2.700 88.029 78.899 1.00 1.00 ATOM 171 CA THR 151 5.837 86.120 77.943 1.00 1.00 ATOM 172 CA GLU 152 9.094 85.720 79.851 1.00 1.00 ATOM 173 CA THR 153 12.496 84.343 78.909 1.00 1.00 ATOM 174 CA ALA 154 13.833 81.027 80.082 1.00 1.00 ATOM 175 CA ARG 155 17.550 80.653 80.606 1.00 1.00 ATOM 176 CA GLN 156 18.052 77.245 79.050 1.00 1.00 ATOM 177 CA ASP 157 16.789 78.539 75.666 1.00 1.00 ATOM 178 CA ALA 158 18.707 81.853 75.909 1.00 1.00 ATOM 179 CA ARG 159 22.025 80.276 76.884 1.00 1.00 ATOM 180 CA ALA 160 21.903 77.387 74.408 1.00 1.00 ATOM 181 CA LEU 161 21.329 79.888 71.566 1.00 1.00 ATOM 182 CA LYS 162 24.223 82.030 72.931 1.00 1.00 ATOM 183 CA LYS 163 26.486 78.994 73.357 1.00 1.00 ATOM 184 CA THR 164 26.141 77.791 69.783 1.00 1.00 ATOM 185 CA VAL 165 26.607 81.372 68.589 1.00 1.00 ATOM 186 CA LEU 166 29.983 81.618 70.426 1.00 1.00 ATOM 187 CA ALA 167 31.288 78.454 68.722 1.00 1.00 ATOM 188 CA LEU 168 30.883 80.078 65.301 1.00 1.00 ATOM 189 CA PRO 169 33.790 82.127 63.880 1.00 1.00 ATOM 190 CA VAL 173 33.303 85.911 64.213 1.00 1.00 ATOM 191 CA ASP 174 34.164 86.499 60.543 1.00 1.00 ATOM 192 CA VAL 175 31.901 83.631 59.427 1.00 1.00 ATOM 193 CA LEU 176 28.880 84.761 61.487 1.00 1.00 ATOM 194 CA ASN 177 29.424 88.399 60.421 1.00 1.00 ATOM 195 CA GLY 178 29.645 87.702 56.703 1.00 1.00 ATOM 196 CA GLY 179 26.632 85.409 56.946 1.00 1.00 ATOM 197 CA LEU 180 24.362 88.354 57.832 1.00 1.00 ATOM 198 CA GLU 181 24.585 89.717 54.248 1.00 1.00 ATOM 199 CA ILE 182 24.317 86.147 52.883 1.00 1.00 ATOM 200 CA LEU 183 20.999 85.407 54.661 1.00 1.00 ATOM 201 CA LYS 184 19.442 88.843 54.132 1.00 1.00 ATOM 202 CA THR 185 20.563 89.987 50.648 1.00 1.00 ATOM 203 CA VAL 186 20.687 86.721 48.685 1.00 1.00 ATOM 204 CA ASP 187 17.613 86.535 46.442 1.00 1.00 ATOM 205 CA LEU 188 16.545 82.869 46.185 1.00 1.00 ATOM 206 CA ARG 189 13.599 83.666 43.877 1.00 1.00 ATOM 207 CA GLN 190 15.077 81.833 40.931 1.00 1.00 ATOM 208 CA PRO 191 16.184 78.926 43.106 1.00 1.00 ATOM 209 CA LEU 192 12.629 78.443 44.379 1.00 1.00 ATOM 210 CA GLN 193 11.229 78.338 40.828 1.00 1.00 ATOM 211 CA ASN 194 13.625 75.426 40.090 1.00 1.00 ATOM 212 CA VAL 195 12.328 73.326 43.023 1.00 1.00 ATOM 213 CA SER 196 10.435 70.475 41.351 1.00 1.00 ATOM 214 CA MET 197 9.850 68.246 44.396 1.00 1.00 ATOM 215 CA PRO 198 7.228 68.232 47.153 1.00 1.00 ATOM 216 CA PHE 199 8.075 71.069 49.503 1.00 1.00 ATOM 217 CA LEU 200 6.811 71.882 52.986 1.00 1.00 ATOM 218 CA ARG 201 6.961 75.534 54.136 1.00 1.00 ATOM 219 CA LEU 202 6.413 76.138 57.865 1.00 1.00 ATOM 220 CA TYR 203 6.343 79.664 59.332 1.00 1.00 ATOM 221 CA GLY 204 5.057 81.423 62.437 1.00 1.00 ATOM 222 CA TYR 205 2.964 84.507 61.724 1.00 1.00 ATOM 223 CA LEU 206 4.515 86.310 64.721 1.00 1.00 ATOM 224 CA ASP 207 8.049 85.704 63.456 1.00 1.00 ATOM 225 CA GLY 208 9.886 88.911 64.297 1.00 1.00 ATOM 226 CA LEU 209 13.210 87.846 62.779 1.00 1.00 ATOM 227 CA VAL 210 12.088 86.658 59.342 1.00 1.00 ATOM 228 CA PRO 211 8.732 88.429 58.663 1.00 1.00 ATOM 229 CA ARG 212 6.278 85.841 57.230 1.00 1.00 ATOM 231 CA LYS 213 8.100 88.350 52.501 1.00 1.00 ATOM 232 CA VAL 214 9.334 84.820 53.418 1.00 1.00 ATOM 233 CA VAL 215 7.111 81.747 54.131 1.00 1.00 ATOM 234 CA PRO 216 3.993 83.033 52.306 1.00 1.00 ATOM 235 CA MET 217 6.067 84.268 49.370 1.00 1.00 ATOM 236 CA LEU 218 8.083 81.022 49.178 1.00 1.00 ATOM 237 CA ASP 219 4.938 78.923 49.271 1.00 1.00 ATOM 238 CA LYS 220 3.531 80.993 46.396 1.00 1.00 ATOM 239 CA LEU 221 6.719 80.569 44.311 1.00 1.00 ATOM 240 CA TRP 222 7.359 76.872 44.932 1.00 1.00 ATOM 241 CA PRO 223 5.126 74.823 42.634 1.00 1.00 ATOM 242 CA HIS 224 2.892 72.494 44.591 1.00 1.00 ATOM 243 CA SER 225 4.276 73.519 47.967 1.00 1.00 ATOM 244 CA GLU 226 2.366 73.049 51.223 1.00 1.00 ATOM 245 CA SER 227 2.439 75.880 53.811 1.00 1.00 ATOM 246 CA TYR 228 1.533 75.528 57.497 1.00 1.00 ATOM 247 CA ILE 229 1.211 78.843 59.309 1.00 1.00 ATOM 248 CA PHE 230 1.688 78.492 63.098 1.00 1.00 ATOM 249 CA ALA 231 -0.605 81.112 64.640 1.00 1.00 ATOM 250 CA LYS 232 1.190 83.497 66.994 1.00 1.00 ATOM 251 CA ALA 233 4.421 81.442 66.715 1.00 1.00 ATOM 252 CA ALA 234 7.856 83.088 66.868 1.00 1.00 ATOM 253 CA HIS 235 10.901 82.408 64.764 1.00 1.00 ATOM 254 CA ALA 236 12.429 79.629 66.936 1.00 1.00 ATOM 255 CA PRO 237 9.441 77.297 66.565 1.00 1.00 ATOM 256 CA PHE 238 11.725 74.256 66.378 1.00 1.00 ATOM 257 CA ILE 239 11.806 74.774 70.135 1.00 1.00 ATOM 258 CA SER 240 8.577 76.625 71.042 1.00 1.00 ATOM 259 CA HIS 241 6.338 74.383 68.869 1.00 1.00 ATOM 260 CA PRO 242 8.614 71.362 68.957 1.00 1.00 ATOM 261 CA ALA 243 6.170 68.452 69.070 1.00 1.00 ATOM 262 CA GLU 244 3.893 70.184 66.492 1.00 1.00 ATOM 263 CA PHE 245 6.805 70.636 64.106 1.00 1.00 ATOM 264 CA CYS 246 8.023 67.077 64.709 1.00 1.00 ATOM 265 CA HIS 247 4.584 65.674 63.728 1.00 1.00 ATOM 266 CA LEU 248 4.336 67.988 60.661 1.00 1.00 ATOM 267 CA LEU 249 7.772 66.907 59.405 1.00 1.00 ATOM 268 CA VAL 250 6.922 63.231 59.802 1.00 1.00 TER END ################################ # # # END # # # ################################