Rosetta Enzyme design cst block raises error

Hi All,

I’m trying to run the Rosetta Enzyme Design protocol and I wrote a cst file for the matching step.

My cst file includes two blocks (I pasted below), they use the exactly same format but when I add the second block the match program starts to report an error.

CST::BEGIN

TEMPLATE:: ATOM_MAP: 1 atom_name: O6 P1 O4

TEMPLATE:: ATOM_MAP: 1 residue3: ANA

TEMPLATE:: ATOM_MAP: 2 atom_name: CD2 NE2 CE1

TEMPLATE:: ATOM_MAP: 2 residue3: HIS

CONSTRAINT:: distanceAB: 3.70 0.30 180.00 0 0

CONSTRAINT:: angle_A: 105.6 20.00 100.00 360.00 1

CONSTRAINT:: angle_B: 64.9 20.00 100.00 360.00 1

CONSTRAINT:: torsion_A: -25.4 10.00 50.00 360.00 1

CONSTRAINT:: torsion_B: -119.3 15.00 0.00 360.00 3

CONSTRAINT:: torsion_AB: -172.9 75.00 5.00 360.00 1



ALGORITHM_INFO:: match

  CHI_STRATEGY:: CHI 1 EX_FOUR_HALF_STEP_STDDEVS

  CHI_STRATEGY:: CHI 2 EX_ONE_STDDEV

      IGNORE_UPSTREAM_PROTON_CHI

ALGORITHM_INFO::END

CST::END



CST::BEGIN

TEMPLATE:: ATOM_MAP: 1 atom_name: O1 C2 C1

TEMPLATE:: ATOM_MAP: 1 residue3: ANA

TEMPLATE:: ATOM_MAP: 2 atom_name: CE1 ND1 CG

TEMPLATE:: ATOM_MAP: 2 residue3: ASP

CONSTRAINT:: distanceAB: 3.50 0.30 180.00 0 0

CONSTRAINT:: angle_A: 125.4 20.00 100.00 360.00 2

CONSTRAINT:: angle_B: 146.4 20.00 100.00 360.00 2

CONSTRAINT:: torsion_A: -15.7 10.00 50.00 360.00 2

CONSTRAINT:: torsion_B: 103.3 15.00 0.00 360.00 3

CONSTRAINT:: torsion_AB: 31.1 75.00 5.00 360.00 2



ALGORITHM_INFO:: match

  CHI_STRATEGY:: CHI 1 EX_FOUR_HALF_STEP_STDDEVS

  CHI_STRATEGY:: CHI 2 EX_ONE_STDDEV

      IGNORE_UPSTREAM_PROTON_CHI

ALGORITHM_INFO::END



CST::END

The error info is here:

protocols.match.downstream.LigandConformerBuilder: Ligand conformers were split up into 120 match-redundant groups.

protocols.match.Matcher: Begin constraint2

protocols.match.Matcher:  Upstream residue type ASP for geometric constraint #2

protocols.match.Matcher:   ALGORITHM_INFO:: match — chi sampling strategy EX_FOUR_HALF_STEP_STDDEVS for chi # 1

protocols.match.Matcher:   ALGORITHM_INFO:: match — chi sampling strategy EX_ONE_STDDEV for chi # 2

AN INTERNAL ERROR HAS OCCURED. PLEASE SEE THE CONTENTS OF ROSETTA_CRASH.log FOR DETAILS.

terminate called after throwing an instance of ‘std::out_of_range’

  what():  map::at

Aborted (core dumped)

I first checked the naming of each atom and I believe they are there. Then I tried to tune the number of samplings for each line in the second cst block but nothing changed. Could anyone help me understand how to solve these bugs?