OptimizeBFactorScale 1.0 OptimizeFormFactorScale false Phase false PrintOutput false RemoveUnknownAtoms false RemoveWaters false ReplicaExchange true RigidBodyOptimization false RotateTranslate false UseExpLookUp yes UseFastTranslationRotation yes UseFastTranslation yes CubeFile DegOfFreedomFile DensityOutput PdbFile TranslationRotationMethod RFactor XRayInput _RUN_DIR_/1CXA_NoDups_661352/r1CXAsf.cif XRayOutput _RUN_DIR_/1CXA_NoDups_661352/r1CXAsf_output.cif XRayScoreType DiffOfSquares NumCycles 300000 NumReplicas 300 StepsPerCycle 20 ContinuousHValues 100 ContinuousKValues 100 ContinuousLValues 100 MRIterations 1 RandomSeed 823 XCubes 5 YCubes 5 ZCubes 5 BFactorScale 1.0 BulkDensity 0.334 CubeSize 0.5 ExcludedVolumeRadii Params ExcludedVolumeRadiusHydrogen 0.902255 ExcludedVolumeRadiusCarbon 1.6021816 ExcludedVolumeRadiusNitrogen 1.238037 ExcludedVolumeRadiusOxygen 1.635977 ExcludedVolumeRadiusSulfur 2.321319 scale 1.00 MinTemp 1e+06 MaxTemp 1e+10 MaxQx 3.0 MaxQy 3.0 MaxQz 3.0 XCubeLength 7.514 YCubeLength 7.7452 ZCubeLength 29.084 FilterOutHighResolution true UseMillerIndexesFromExperiment true ReplicaStructuresOutput _RUN_DIR_/1CXA_NoDups_661352/replica/replica ClashScoreUse AtEnd ClashWeightCoreCore 4.4537 ClashWeightCoreSurface 0.46783 ClashWeightSurfaceSurface 0.042477 MaxReplicaExchangeTime 2.0 DiffOfSquaresWeight 1.0 PearsonWeight 0.77933 RFactorWeight 1.5487 RotationWeight 0.0 MinimizeRotationTranslation EstimatedGradient MaxTempFrac 0.1 MinAngleChange 0.02 MaxAngleChange 0.12 MinTranslationFraction 0.01 MaxTranslationFraction 0.5 PdbPathsFile _PATHS_ LogFiles _LOG_ FastTranslationRotationInterpolation Linear ShuffleDegreesOfFreedom yes ShuffleInterval 250 EndIfConverged yes ProductWeight 0.0 CorrectionFile _BASE_DIR_/AverageCorrection.txt MinTempFrac 0.005 a 64.3 b 64.3 c 163.4 alpha 90 beta 90 gamma 120 SpaceGroup P6122 NumQxValues 15 NumQyValues 15 NumQzValues 15 MaxReplicaExchangeClashTime 2.0 MaxReplicaExchangeOptimizeOccupancyTime 2.0 ContinuationFile _CONTINUATION_FILE_ SegmentsFile _RUN_DIR_/1CXA_NoDups_661352/GuessedBadSegments.txt ScoreFileBase _RUN_DIR_/1CXA_NoDups_661352/ScoreFile.txt MaxReplicaExchangeTime 1 MaxReplicaExchangeClashTime 1 MaxReplicaExchangeOptimizeOccupancyTime 2 NumReplicas 300 NumQxValues 13 NumQyValues 13 NumQzValues 33 BulkDensity 0.334 ClashWeightCoreCore 4.4537 ClashWeightCoreSurface 0.46783 ClashWeightSurfaceSurface 0.042477 DiffOfSquaresWeight 1.0 PearsonWeight 0.77933 RFactorWeight 1.5487 ProductWeight 0 MinTempFrac 0.005 MaxTempFrac 0.1 ContinuousHValues 100 ContinuousKValues 100 ContinuousLValues 100 NumCopies 1