SimRNA (c) 2009-2024 Genesilico, ver. 3.33 Replica Exchange Monte Carlo Method is SWITCHED ON 10 replicas were ordered .reading parameteres setting random seed = 1 initiating replica nr: 1 before entireStruct->initialize(input) reading input pdb file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ENST00000607781-d70be0a0/inputs/struct.pdb number of recognized chains: 1 chain 'A' contains: 72 residues chain 'A' is classfied as RNA number of RNA chain(s) to be parsed: 1 RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 72 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 DONE x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 365 n_atoms_counter: 365 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.......................................((((.(((((((.........)))))))))))._ nucl1: 50, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 49, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 48, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 47, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 46, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 45, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 44, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 42, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 41, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 40, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 39, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 70 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 72.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 0.900 successfully initiated initiating replica nr: 2 before entireStruct->initialize(input) reading input pdb file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ENST00000607781-d70be0a0/inputs/struct.pdb number of recognized chains: 1 chain 'A' contains: 72 residues chain 'A' is classfied as RNA number of RNA chain(s) to be parsed: 1 RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 72 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 DONE x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 365 n_atoms_counter: 365 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.......................................((((.(((((((.........)))))))))))._ nucl1: 50, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 49, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 48, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 47, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 46, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 45, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 44, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 42, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 41, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 40, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 39, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 70 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 72.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 0.950 successfully initiated initiating replica nr: 3 before entireStruct->initialize(input) reading input pdb file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ENST00000607781-d70be0a0/inputs/struct.pdb number of recognized chains: 1 chain 'A' contains: 72 residues chain 'A' is classfied as RNA number of RNA chain(s) to be parsed: 1 RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 72 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 DONE x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 365 n_atoms_counter: 365 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.......................................((((.(((((((.........)))))))))))._ nucl1: 50, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 49, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 48, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 47, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 46, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 45, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 44, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 42, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 41, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 40, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 39, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 70 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 72.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.000 successfully initiated initiating replica nr: 4 before entireStruct->initialize(input) reading input pdb file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ENST00000607781-d70be0a0/inputs/struct.pdb number of recognized chains: 1 chain 'A' contains: 72 residues chain 'A' is classfied as RNA number of RNA chain(s) to be parsed: 1 RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 72 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 DONE x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 365 n_atoms_counter: 365 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.......................................((((.(((((((.........)))))))))))._ nucl1: 50, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 49, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 48, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 47, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 46, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 45, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 44, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 42, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 41, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 40, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 39, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 70 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 72.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.050 successfully initiated initiating replica nr: 5 before entireStruct->initialize(input) reading input pdb file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ENST00000607781-d70be0a0/inputs/struct.pdb number of recognized chains: 1 chain 'A' contains: 72 residues chain 'A' is classfied as RNA number of RNA chain(s) to be parsed: 1 RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 72 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 DONE x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 365 n_atoms_counter: 365 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.......................................((((.(((((((.........)))))))))))._ nucl1: 50, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 49, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 48, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 47, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 46, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 45, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 44, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 42, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 41, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 40, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 39, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 70 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 72.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.100 successfully initiated initiating replica nr: 6 before entireStruct->initialize(input) reading input pdb file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ENST00000607781-d70be0a0/inputs/struct.pdb number of recognized chains: 1 chain 'A' contains: 72 residues chain 'A' is classfied as RNA number of RNA chain(s) to be parsed: 1 RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 72 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 DONE x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 365 n_atoms_counter: 365 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.......................................((((.(((((((.........)))))))))))._ nucl1: 50, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 49, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 48, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 47, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 46, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 45, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 44, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 42, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 41, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 40, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 39, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 70 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 72.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.150 successfully initiated initiating replica nr: 7 before entireStruct->initialize(input) reading input pdb file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ENST00000607781-d70be0a0/inputs/struct.pdb number of recognized chains: 1 chain 'A' contains: 72 residues chain 'A' is classfied as RNA number of RNA chain(s) to be parsed: 1 RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 72 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 DONE x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 365 n_atoms_counter: 365 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.......................................((((.(((((((.........)))))))))))._ nucl1: 50, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 49, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 48, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 47, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 46, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 45, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 44, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 42, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 41, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 40, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 39, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 70 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 72.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.200 successfully initiated initiating replica nr: 8 before entireStruct->initialize(input) reading input pdb file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ENST00000607781-d70be0a0/inputs/struct.pdb number of recognized chains: 1 chain 'A' contains: 72 residues chain 'A' is classfied as RNA number of RNA chain(s) to be parsed: 1 RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 72 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 DONE x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 365 n_atoms_counter: 365 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.......................................((((.(((((((.........)))))))))))._ nucl1: 50, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 49, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 48, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 47, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 46, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 45, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 44, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 42, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 41, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 40, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 39, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 70 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 72.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.250 successfully initiated initiating replica nr: 9 before entireStruct->initialize(input) reading input pdb file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ENST00000607781-d70be0a0/inputs/struct.pdb number of recognized chains: 1 chain 'A' contains: 72 residues chain 'A' is classfied as RNA number of RNA chain(s) to be parsed: 1 RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 72 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 DONE x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 365 n_atoms_counter: 365 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.......................................((((.(((((((.........)))))))))))._ nucl1: 50, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 49, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 48, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 47, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 46, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 45, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 44, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 42, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 41, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 40, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 39, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 70 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 72.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.300 successfully initiated initiating replica nr: 10 before entireStruct->initialize(input) reading input pdb file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ENST00000607781-d70be0a0/inputs/struct.pdb number of recognized chains: 1 chain 'A' contains: 72 residues chain 'A' is classfied as RNA number of RNA chain(s) to be parsed: 1 RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 72 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 DONE x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 365 n_atoms_counter: 365 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.......................................((((.(((((((.........)))))))))))._ nucl1: 50, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 49, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 48, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 47, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 46, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 45, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 44, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 42, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 41, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 40, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 39, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 70 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 72.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.350 successfully initiated .calculating program compiled for parallel execution of replicas in Replica Exchange MC method program can utilize maximum as many CPU cores as replicas, in this case: 10 ================================== temp. level: 1, replica: 1 ===================================== Write number: 1 Temperature: 0.900000 Total energy: -520.030255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.030255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.355770 (E_RNA) where: Base-Base interactions energy: -244.521 where: short stacking energy: -117.176 Base-Backbone interact. energy: -0.029 local terms energy: -275.805943 where: bonds (distance) C4'-P energy: -66.141 bonds (distance) P-C4' energy: -63.612 flat angles C4'-P-C4' energy: -50.852 flat angles P-C4'-P energy: -41.152 tors. eta vs tors. theta energy: -54.049 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: -520.030255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.030255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.355770 (E_RNA) where: Base-Base interactions energy: -244.521 where: short stacking energy: -117.176 Base-Backbone interact. energy: -0.029 local terms energy: -275.805943 where: bonds (distance) C4'-P energy: -66.141 bonds (distance) P-C4' energy: -63.612 flat angles C4'-P-C4' energy: -50.852 flat angles P-C4'-P energy: -41.152 tors. eta vs tors. theta energy: -54.049 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: -520.030255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.030255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.355770 (E_RNA) where: Base-Base interactions energy: -244.521 where: short stacking energy: -117.176 Base-Backbone interact. energy: -0.029 local terms energy: -275.805943 where: bonds (distance) C4'-P energy: -66.141 bonds (distance) P-C4' energy: -63.612 flat angles C4'-P-C4' energy: -50.852 flat angles P-C4'-P energy: -41.152 tors. eta vs tors. theta energy: -54.049 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: -520.030255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.030255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.355770 (E_RNA) where: Base-Base interactions energy: -244.521 where: short stacking energy: -117.176 Base-Backbone interact. energy: -0.029 local terms energy: -275.805943 where: bonds (distance) C4'-P energy: -66.141 bonds (distance) P-C4' energy: -63.612 flat angles C4'-P-C4' energy: -50.852 flat angles P-C4'-P energy: -41.152 tors. eta vs tors. theta energy: -54.049 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: -520.030255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.030255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.355770 (E_RNA) where: Base-Base interactions energy: -244.521 where: short stacking energy: -117.176 Base-Backbone interact. energy: -0.029 local terms energy: -275.805943 where: bonds (distance) C4'-P energy: -66.141 bonds (distance) P-C4' energy: -63.612 flat angles C4'-P-C4' energy: -50.852 flat angles P-C4'-P energy: -41.152 tors. eta vs tors. theta energy: -54.049 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: -520.030255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.030255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.355770 (E_RNA) where: Base-Base interactions energy: -244.521 where: short stacking energy: -117.176 Base-Backbone interact. energy: -0.029 local terms energy: -275.805943 where: bonds (distance) C4'-P energy: -66.141 bonds (distance) P-C4' energy: -63.612 flat angles C4'-P-C4' energy: -50.852 flat angles P-C4'-P energy: -41.152 tors. eta vs tors. theta energy: -54.049 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: -520.030255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.030255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.355770 (E_RNA) where: Base-Base interactions energy: -244.521 where: short stacking energy: -117.176 Base-Backbone interact. energy: -0.029 local terms energy: -275.805943 where: bonds (distance) C4'-P energy: -66.141 bonds (distance) P-C4' energy: -63.612 flat angles C4'-P-C4' energy: -50.852 flat angles P-C4'-P energy: -41.152 tors. eta vs tors. theta energy: -54.049 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: -520.030255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.030255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.355770 (E_RNA) where: Base-Base interactions energy: -244.521 where: short stacking energy: -117.176 Base-Backbone interact. energy: -0.029 local terms energy: -275.805943 where: bonds (distance) C4'-P energy: -66.141 bonds (distance) P-C4' energy: -63.612 flat angles C4'-P-C4' energy: -50.852 flat angles P-C4'-P energy: -41.152 tors. eta vs tors. theta energy: -54.049 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: -520.030255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.030255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.355770 (E_RNA) where: Base-Base interactions energy: -244.521 where: short stacking energy: -117.176 Base-Backbone interact. energy: -0.029 local terms energy: -275.805943 where: bonds (distance) C4'-P energy: -66.141 bonds (distance) P-C4' energy: -63.612 flat angles C4'-P-C4' energy: -50.852 flat angles P-C4'-P energy: -41.152 tors. eta vs tors. theta energy: -54.049 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: -520.030255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.030255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.355770 (E_RNA) where: Base-Base interactions energy: -244.521 where: short stacking energy: -117.176 Base-Backbone interact. energy: -0.029 local terms energy: -275.805943 where: bonds (distance) C4'-P energy: -66.141 bonds (distance) P-C4' energy: -63.612 flat angles C4'-P-C4' energy: -50.852 flat angles P-C4'-P energy: -41.152 tors. eta vs tors. theta energy: -54.049 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -639.610757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.610757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.369308 (E_RNA) where: Base-Base interactions energy: -405.715 where: short stacking energy: -220.365 Base-Backbone interact. energy: -0.257 local terms energy: -234.397245 where: bonds (distance) C4'-P energy: -46.610 bonds (distance) P-C4' energy: -46.568 flat angles C4'-P-C4' energy: -45.272 flat angles P-C4'-P energy: -34.632 tors. eta vs tors. theta energy: -61.315 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -606.222120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.222120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.451952 (E_RNA) where: Base-Base interactions energy: -369.660 where: short stacking energy: -208.006 Base-Backbone interact. energy: -0.599 local terms energy: -236.192926 where: bonds (distance) C4'-P energy: -49.699 bonds (distance) P-C4' energy: -44.712 flat angles C4'-P-C4' energy: -42.167 flat angles P-C4'-P energy: -37.604 tors. eta vs tors. theta energy: -62.011 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -583.327431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.327431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.539496 (E_RNA) where: Base-Base interactions energy: -368.504 where: short stacking energy: -194.613 Base-Backbone interact. energy: -0.139 local terms energy: -214.896592 where: bonds (distance) C4'-P energy: -43.382 bonds (distance) P-C4' energy: -39.091 flat angles C4'-P-C4' energy: -48.000 flat angles P-C4'-P energy: -31.659 tors. eta vs tors. theta energy: -52.765 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -568.824625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.824625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.158012 (E_RNA) where: Base-Base interactions energy: -348.679 where: short stacking energy: -180.132 Base-Backbone interact. energy: 2.211 local terms energy: -222.690420 where: bonds (distance) C4'-P energy: -41.894 bonds (distance) P-C4' energy: -39.633 flat angles C4'-P-C4' energy: -53.238 flat angles P-C4'-P energy: -34.317 tors. eta vs tors. theta energy: -53.608 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -545.954416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.954416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.927350 (E_RNA) where: Base-Base interactions energy: -339.740 where: short stacking energy: -158.051 Base-Backbone interact. energy: -0.657 local terms energy: -206.530724 where: bonds (distance) C4'-P energy: -45.525 bonds (distance) P-C4' energy: -46.965 flat angles C4'-P-C4' energy: -45.072 flat angles P-C4'-P energy: -26.981 tors. eta vs tors. theta energy: -41.988 Dist. restrs. and SS energy: 0.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -520.990861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.990861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.316376 (E_RNA) where: Base-Base interactions energy: -245.232 where: short stacking energy: -117.795 Base-Backbone interact. energy: -0.037 local terms energy: -276.047144 where: bonds (distance) C4'-P energy: -66.141 bonds (distance) P-C4' energy: -63.612 flat angles C4'-P-C4' energy: -50.998 flat angles P-C4'-P energy: -40.912 tors. eta vs tors. theta energy: -54.385 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -519.179218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.179218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.504733 (E_RNA) where: Base-Base interactions energy: -245.232 where: short stacking energy: -117.795 Base-Backbone interact. energy: -0.037 local terms energy: -274.235818 where: bonds (distance) C4'-P energy: -66.132 bonds (distance) P-C4' energy: -62.928 flat angles C4'-P-C4' energy: -50.998 flat angles P-C4'-P energy: -40.366 tors. eta vs tors. theta energy: -53.812 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -521.174879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.174879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.500394 (E_RNA) where: Base-Base interactions energy: -249.116 where: short stacking energy: -119.099 Base-Backbone interact. energy: -0.038 local terms energy: -272.347232 where: bonds (distance) C4'-P energy: -64.000 bonds (distance) P-C4' energy: -60.975 flat angles C4'-P-C4' energy: -51.316 flat angles P-C4'-P energy: -41.544 tors. eta vs tors. theta energy: -54.512 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -520.999113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.999113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.324628 (E_RNA) where: Base-Base interactions energy: -255.013 where: short stacking energy: -127.587 Base-Backbone interact. energy: -0.041 local terms energy: -266.270884 where: bonds (distance) C4'-P energy: -64.112 bonds (distance) P-C4' energy: -57.997 flat angles C4'-P-C4' energy: -50.725 flat angles P-C4'-P energy: -40.569 tors. eta vs tors. theta energy: -52.868 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -518.605208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.605208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.930723 (E_RNA) where: Base-Base interactions energy: -244.671 where: short stacking energy: -116.911 Base-Backbone interact. energy: -0.038 local terms energy: -274.222299 where: bonds (distance) C4'-P energy: -66.132 bonds (distance) P-C4' energy: -62.928 flat angles C4'-P-C4' energy: -51.158 flat angles P-C4'-P energy: -40.215 tors. eta vs tors. theta energy: -53.789 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -642.522713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.522713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.607394 (E_RNA) where: Base-Base interactions energy: -394.742 where: short stacking energy: -199.244 Base-Backbone interact. energy: -0.380 local terms energy: -247.484705 where: bonds (distance) C4'-P energy: -46.794 bonds (distance) P-C4' energy: -47.243 flat angles C4'-P-C4' energy: -56.990 flat angles P-C4'-P energy: -39.141 tors. eta vs tors. theta energy: -57.317 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -620.535674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.535674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.942776 (E_RNA) where: Base-Base interactions energy: -394.671 where: short stacking energy: -196.969 Base-Backbone interact. energy: 1.163 local terms energy: -227.434613 where: bonds (distance) C4'-P energy: -43.945 bonds (distance) P-C4' energy: -51.502 flat angles C4'-P-C4' energy: -44.047 flat angles P-C4'-P energy: -33.925 tors. eta vs tors. theta energy: -54.015 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -586.907976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.907976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.160860 (E_RNA) where: Base-Base interactions energy: -354.596 where: short stacking energy: -173.717 Base-Backbone interact. energy: -0.284 local terms energy: -232.280579 where: bonds (distance) C4'-P energy: -49.903 bonds (distance) P-C4' energy: -54.181 flat angles C4'-P-C4' energy: -43.141 flat angles P-C4'-P energy: -27.678 tors. eta vs tors. theta energy: -57.377 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -566.315740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.315740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.133819 (E_RNA) where: Base-Base interactions energy: -356.379 where: short stacking energy: -188.194 Base-Backbone interact. energy: -0.361 local terms energy: -210.393871 where: bonds (distance) C4'-P energy: -42.185 bonds (distance) P-C4' energy: -40.692 flat angles C4'-P-C4' energy: -47.457 flat angles P-C4'-P energy: -33.910 tors. eta vs tors. theta energy: -46.151 Dist. restrs. and SS energy: 0.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -555.057321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.057321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.088009 (E_RNA) where: Base-Base interactions energy: -342.554 where: short stacking energy: -178.622 Base-Backbone interact. energy: -0.551 local terms energy: -211.982643 where: bonds (distance) C4'-P energy: -32.166 bonds (distance) P-C4' energy: -47.608 flat angles C4'-P-C4' energy: -50.052 flat angles P-C4'-P energy: -30.079 tors. eta vs tors. theta energy: -52.077 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -532.201605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.201605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.490424 (E_RNA) where: Base-Base interactions energy: -339.202 where: short stacking energy: -162.452 Base-Backbone interact. energy: -1.699 local terms energy: -191.588836 where: bonds (distance) C4'-P energy: -36.777 bonds (distance) P-C4' energy: -50.846 flat angles C4'-P-C4' energy: -36.103 flat angles P-C4'-P energy: -31.808 tors. eta vs tors. theta energy: -36.054 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -484.532468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.532468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.691964 (E_RNA) where: Base-Base interactions energy: -316.444 where: short stacking energy: -155.427 Base-Backbone interact. energy: -0.643 local terms energy: -168.605666 where: bonds (distance) C4'-P energy: -39.049 bonds (distance) P-C4' energy: -34.413 flat angles C4'-P-C4' energy: -30.122 flat angles P-C4'-P energy: -32.762 tors. eta vs tors. theta energy: -32.259 Dist. restrs. and SS energy: 1.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -469.956844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.956844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.061348 (E_RNA) where: Base-Base interactions energy: -283.627 where: short stacking energy: -130.886 Base-Backbone interact. energy: 3.131 local terms energy: -190.564669 where: bonds (distance) C4'-P energy: -46.521 bonds (distance) P-C4' energy: -45.972 flat angles C4'-P-C4' energy: -34.488 flat angles P-C4'-P energy: -30.070 tors. eta vs tors. theta energy: -33.513 Dist. restrs. and SS energy: 1.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -466.863072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.863072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.002483 (E_RNA) where: Base-Base interactions energy: -303.690 where: short stacking energy: -137.350 Base-Backbone interact. energy: -0.683 local terms energy: -162.629095 where: bonds (distance) C4'-P energy: -34.655 bonds (distance) P-C4' energy: -28.128 flat angles C4'-P-C4' energy: -48.123 flat angles P-C4'-P energy: -26.077 tors. eta vs tors. theta energy: -25.646 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -436.629481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.629481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.087805 (E_RNA) where: Base-Base interactions energy: -289.643 where: short stacking energy: -141.722 Base-Backbone interact. energy: 0.628 local terms energy: -149.072633 where: bonds (distance) C4'-P energy: -30.513 bonds (distance) P-C4' energy: -43.088 flat angles C4'-P-C4' energy: -32.640 flat angles P-C4'-P energy: -19.309 tors. eta vs tors. theta energy: -23.523 Dist. restrs. and SS energy: 1.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -647.264795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.264795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.104584 (E_RNA) where: Base-Base interactions energy: -388.263 where: short stacking energy: -202.387 Base-Backbone interact. energy: -0.584 local terms energy: -259.257310 where: bonds (distance) C4'-P energy: -44.313 bonds (distance) P-C4' energy: -53.099 flat angles C4'-P-C4' energy: -53.451 flat angles P-C4'-P energy: -43.436 tors. eta vs tors. theta energy: -64.958 Dist. restrs. and SS energy: 0.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -612.161849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.161849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.639020 (E_RNA) where: Base-Base interactions energy: -390.002 where: short stacking energy: -193.745 Base-Backbone interact. energy: 0.004 local terms energy: -222.640626 where: bonds (distance) C4'-P energy: -45.264 bonds (distance) P-C4' energy: -36.847 flat angles C4'-P-C4' energy: -52.659 flat angles P-C4'-P energy: -34.621 tors. eta vs tors. theta energy: -53.249 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -632.357073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.357073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.193998 (E_RNA) where: Base-Base interactions energy: -388.268 where: short stacking energy: -198.194 Base-Backbone interact. energy: -0.828 local terms energy: -244.098434 where: bonds (distance) C4'-P energy: -42.677 bonds (distance) P-C4' energy: -47.585 flat angles C4'-P-C4' energy: -55.027 flat angles P-C4'-P energy: -40.014 tors. eta vs tors. theta energy: -58.796 Dist. restrs. and SS energy: 0.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -543.854226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.854226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.984053 (E_RNA) where: Base-Base interactions energy: -333.925 where: short stacking energy: -161.595 Base-Backbone interact. energy: -0.283 local terms energy: -210.775454 where: bonds (distance) C4'-P energy: -40.477 bonds (distance) P-C4' energy: -52.465 flat angles C4'-P-C4' energy: -44.643 flat angles P-C4'-P energy: -37.218 tors. eta vs tors. theta energy: -35.972 Dist. restrs. and SS energy: 1.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -535.436713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.436713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.821419 (E_RNA) where: Base-Base interactions energy: -327.166 where: short stacking energy: -161.990 Base-Backbone interact. energy: 0.705 local terms energy: -209.360826 where: bonds (distance) C4'-P energy: -48.548 bonds (distance) P-C4' energy: -33.436 flat angles C4'-P-C4' energy: -48.188 flat angles P-C4'-P energy: -33.070 tors. eta vs tors. theta energy: -46.119 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -527.663125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.663125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.571883 (E_RNA) where: Base-Base interactions energy: -325.689 where: short stacking energy: -156.415 Base-Backbone interact. energy: 0.971 local terms energy: -203.854480 where: bonds (distance) C4'-P energy: -47.930 bonds (distance) P-C4' energy: -41.199 flat angles C4'-P-C4' energy: -49.222 flat angles P-C4'-P energy: -24.179 tors. eta vs tors. theta energy: -41.324 Dist. restrs. and SS energy: 0.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -531.483977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.483977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.709729 (E_RNA) where: Base-Base interactions energy: -331.453 where: short stacking energy: -163.135 Base-Backbone interact. energy: -0.788 local terms energy: -200.469129 where: bonds (distance) C4'-P energy: -35.651 bonds (distance) P-C4' energy: -47.530 flat angles C4'-P-C4' energy: -48.066 flat angles P-C4'-P energy: -31.694 tors. eta vs tors. theta energy: -37.527 Dist. restrs. and SS energy: 1.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -475.824415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.824415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.387111 (E_RNA) where: Base-Base interactions energy: -306.188 where: short stacking energy: -164.208 Base-Backbone interact. energy: 1.079 local terms energy: -171.277991 where: bonds (distance) C4'-P energy: -44.645 bonds (distance) P-C4' energy: -26.090 flat angles C4'-P-C4' energy: -42.094 flat angles P-C4'-P energy: -21.354 tors. eta vs tors. theta energy: -37.094 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -426.310283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.310283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.038113 (E_RNA) where: Base-Base interactions energy: -256.104 where: short stacking energy: -107.804 Base-Backbone interact. energy: -1.943 local terms energy: -168.990982 where: bonds (distance) C4'-P energy: -43.700 bonds (distance) P-C4' energy: -43.358 flat angles C4'-P-C4' energy: -43.748 flat angles P-C4'-P energy: -24.628 tors. eta vs tors. theta energy: -13.557 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -427.909171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.909171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.141484 (E_RNA) where: Base-Base interactions energy: -273.134 where: short stacking energy: -127.761 Base-Backbone interact. energy: -0.810 local terms energy: -154.197250 where: bonds (distance) C4'-P energy: -33.708 bonds (distance) P-C4' energy: -30.954 flat angles C4'-P-C4' energy: -40.052 flat angles P-C4'-P energy: -25.150 tors. eta vs tors. theta energy: -24.333 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -631.365316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.365316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.565459 (E_RNA) where: Base-Base interactions energy: -391.719 where: short stacking energy: -207.145 Base-Backbone interact. energy: -0.825 local terms energy: -239.021306 where: bonds (distance) C4'-P energy: -51.776 bonds (distance) P-C4' energy: -40.444 flat angles C4'-P-C4' energy: -48.742 flat angles P-C4'-P energy: -34.734 tors. eta vs tors. theta energy: -63.325 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -660.504383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.504383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.975762 (E_RNA) where: Base-Base interactions energy: -409.090 where: short stacking energy: -214.616 Base-Backbone interact. energy: -0.916 local terms energy: -250.968909 where: bonds (distance) C4'-P energy: -41.790 bonds (distance) P-C4' energy: -51.057 flat angles C4'-P-C4' energy: -50.793 flat angles P-C4'-P energy: -37.696 tors. eta vs tors. theta energy: -69.632 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -586.781420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.781420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.181841 (E_RNA) where: Base-Base interactions energy: -370.714 where: short stacking energy: -199.852 Base-Backbone interact. energy: -0.690 local terms energy: -215.777612 where: bonds (distance) C4'-P energy: -45.005 bonds (distance) P-C4' energy: -50.000 flat angles C4'-P-C4' energy: -43.399 flat angles P-C4'-P energy: -29.565 tors. eta vs tors. theta energy: -47.809 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -567.753102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.753102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.874494 (E_RNA) where: Base-Base interactions energy: -356.245 where: short stacking energy: -167.896 Base-Backbone interact. energy: -0.837 local terms energy: -210.792872 where: bonds (distance) C4'-P energy: -52.597 bonds (distance) P-C4' energy: -40.068 flat angles C4'-P-C4' energy: -49.450 flat angles P-C4'-P energy: -28.996 tors. eta vs tors. theta energy: -39.682 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -544.513721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.513721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.995647 (E_RNA) where: Base-Base interactions energy: -334.531 where: short stacking energy: -171.173 Base-Backbone interact. energy: -0.268 local terms energy: -210.196612 where: bonds (distance) C4'-P energy: -51.032 bonds (distance) P-C4' energy: -42.665 flat angles C4'-P-C4' energy: -36.736 flat angles P-C4'-P energy: -33.881 tors. eta vs tors. theta energy: -45.882 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -537.313912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.313912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.708473 (E_RNA) where: Base-Base interactions energy: -323.293 where: short stacking energy: -170.387 Base-Backbone interact. energy: -0.123 local terms energy: -214.292503 where: bonds (distance) C4'-P energy: -38.188 bonds (distance) P-C4' energy: -45.796 flat angles C4'-P-C4' energy: -51.424 flat angles P-C4'-P energy: -31.417 tors. eta vs tors. theta energy: -47.467 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -486.527915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.527915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.242518 (E_RNA) where: Base-Base interactions energy: -302.219 where: short stacking energy: -143.185 Base-Backbone interact. energy: -0.642 local terms energy: -184.381644 where: bonds (distance) C4'-P energy: -43.695 bonds (distance) P-C4' energy: -42.760 flat angles C4'-P-C4' energy: -39.317 flat angles P-C4'-P energy: -26.694 tors. eta vs tors. theta energy: -31.915 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -465.184062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.184062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.409046 (E_RNA) where: Base-Base interactions energy: -291.495 where: short stacking energy: -146.124 Base-Backbone interact. energy: -0.831 local terms energy: -173.082310 where: bonds (distance) C4'-P energy: -35.047 bonds (distance) P-C4' energy: -44.877 flat angles C4'-P-C4' energy: -40.077 flat angles P-C4'-P energy: -25.067 tors. eta vs tors. theta energy: -28.014 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -437.217435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.217435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.257118 (E_RNA) where: Base-Base interactions energy: -271.028 where: short stacking energy: -133.961 Base-Backbone interact. energy: -0.973 local terms energy: -165.256854 where: bonds (distance) C4'-P energy: -37.363 bonds (distance) P-C4' energy: -35.963 flat angles C4'-P-C4' energy: -40.105 flat angles P-C4'-P energy: -18.967 tors. eta vs tors. theta energy: -32.859 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -415.491957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.491957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.019474 (E_RNA) where: Base-Base interactions energy: -251.567 where: short stacking energy: -117.861 Base-Backbone interact. energy: 0.259 local terms energy: -164.711965 where: bonds (distance) C4'-P energy: -40.602 bonds (distance) P-C4' energy: -43.590 flat angles C4'-P-C4' energy: -38.370 flat angles P-C4'-P energy: -20.341 tors. eta vs tors. theta energy: -21.810 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -638.462076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.462076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.005618 (E_RNA) where: Base-Base interactions energy: -394.326 where: short stacking energy: -203.591 Base-Backbone interact. energy: -0.439 local terms energy: -244.240434 where: bonds (distance) C4'-P energy: -51.524 bonds (distance) P-C4' energy: -44.529 flat angles C4'-P-C4' energy: -53.441 flat angles P-C4'-P energy: -32.700 tors. eta vs tors. theta energy: -62.047 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -620.398664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.398664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.918775 (E_RNA) where: Base-Base interactions energy: -388.913 where: short stacking energy: -177.860 Base-Backbone interact. energy: -1.255 local terms energy: -230.751125 where: bonds (distance) C4'-P energy: -49.629 bonds (distance) P-C4' energy: -46.413 flat angles C4'-P-C4' energy: -56.219 flat angles P-C4'-P energy: -28.554 tors. eta vs tors. theta energy: -49.935 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -594.175857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.175857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.831384 (E_RNA) where: Base-Base interactions energy: -382.456 where: short stacking energy: -180.760 Base-Backbone interact. energy: 0.752 local terms energy: -213.127542 where: bonds (distance) C4'-P energy: -43.862 bonds (distance) P-C4' energy: -43.916 flat angles C4'-P-C4' energy: -45.884 flat angles P-C4'-P energy: -31.642 tors. eta vs tors. theta energy: -47.824 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -559.361155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.361155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.677507 (E_RNA) where: Base-Base interactions energy: -339.123 where: short stacking energy: -173.228 Base-Backbone interact. energy: -0.245 local terms energy: -220.308617 where: bonds (distance) C4'-P energy: -44.855 bonds (distance) P-C4' energy: -42.269 flat angles C4'-P-C4' energy: -52.976 flat angles P-C4'-P energy: -27.352 tors. eta vs tors. theta energy: -52.857 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -566.691344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.691344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.948701 (E_RNA) where: Base-Base interactions energy: -345.505 where: short stacking energy: -180.554 Base-Backbone interact. energy: 0.342 local terms energy: -221.786085 where: bonds (distance) C4'-P energy: -40.592 bonds (distance) P-C4' energy: -46.443 flat angles C4'-P-C4' energy: -55.627 flat angles P-C4'-P energy: -30.528 tors. eta vs tors. theta energy: -48.596 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -510.337014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.337014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.955621 (E_RNA) where: Base-Base interactions energy: -300.326 where: short stacking energy: -139.028 Base-Backbone interact. energy: -0.638 local terms energy: -210.991777 where: bonds (distance) C4'-P energy: -43.197 bonds (distance) P-C4' energy: -47.212 flat angles C4'-P-C4' energy: -43.777 flat angles P-C4'-P energy: -35.378 tors. eta vs tors. theta energy: -41.429 Dist. restrs. and SS energy: 1.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -472.636191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.636191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.158409 (E_RNA) where: Base-Base interactions energy: -306.395 where: short stacking energy: -144.429 Base-Backbone interact. energy: 0.252 local terms energy: -167.015821 where: bonds (distance) C4'-P energy: -40.146 bonds (distance) P-C4' energy: -32.468 flat angles C4'-P-C4' energy: -36.203 flat angles P-C4'-P energy: -32.034 tors. eta vs tors. theta energy: -26.165 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -449.429485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.429485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.542754 (E_RNA) where: Base-Base interactions energy: -270.944 where: short stacking energy: -137.565 Base-Backbone interact. energy: 0.353 local terms energy: -178.951615 where: bonds (distance) C4'-P energy: -40.986 bonds (distance) P-C4' energy: -42.337 flat angles C4'-P-C4' energy: -41.330 flat angles P-C4'-P energy: -28.921 tors. eta vs tors. theta energy: -25.377 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -438.657466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.657466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.772015 (E_RNA) where: Base-Base interactions energy: -271.717 where: short stacking energy: -124.886 Base-Backbone interact. energy: 0.767 local terms energy: -167.822139 where: bonds (distance) C4'-P energy: -47.898 bonds (distance) P-C4' energy: -35.436 flat angles C4'-P-C4' energy: -36.836 flat angles P-C4'-P energy: -27.352 tors. eta vs tors. theta energy: -20.299 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -439.339932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.339932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.798260 (E_RNA) where: Base-Base interactions energy: -274.290 where: short stacking energy: -140.317 Base-Backbone interact. energy: -0.315 local terms energy: -166.193065 where: bonds (distance) C4'-P energy: -31.041 bonds (distance) P-C4' energy: -34.968 flat angles C4'-P-C4' energy: -36.353 flat angles P-C4'-P energy: -28.942 tors. eta vs tors. theta energy: -34.890 Dist. restrs. and SS energy: 1.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -630.633312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.633312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.365902 (E_RNA) where: Base-Base interactions energy: -398.322 where: short stacking energy: -208.896 Base-Backbone interact. energy: -0.399 local terms energy: -232.644975 where: bonds (distance) C4'-P energy: -46.582 bonds (distance) P-C4' energy: -48.673 flat angles C4'-P-C4' energy: -47.599 flat angles P-C4'-P energy: -33.691 tors. eta vs tors. theta energy: -56.100 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -609.944217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.944217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.472563 (E_RNA) where: Base-Base interactions energy: -379.690 where: short stacking energy: -204.301 Base-Backbone interact. energy: 0.102 local terms energy: -231.884849 where: bonds (distance) C4'-P energy: -47.878 bonds (distance) P-C4' energy: -40.160 flat angles C4'-P-C4' energy: -57.101 flat angles P-C4'-P energy: -31.409 tors. eta vs tors. theta energy: -55.337 Dist. restrs. and SS energy: 1.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -614.754830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.754830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.023938 (E_RNA) where: Base-Base interactions energy: -390.432 where: short stacking energy: -182.974 Base-Backbone interact. energy: -1.603 local terms energy: -223.988932 where: bonds (distance) C4'-P energy: -46.782 bonds (distance) P-C4' energy: -44.120 flat angles C4'-P-C4' energy: -46.158 flat angles P-C4'-P energy: -32.332 tors. eta vs tors. theta energy: -54.596 Dist. restrs. and SS energy: 1.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -579.180221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.180221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.517284 (E_RNA) where: Base-Base interactions energy: -358.241 where: short stacking energy: -179.689 Base-Backbone interact. energy: 1.848 local terms energy: -223.123630 where: bonds (distance) C4'-P energy: -48.823 bonds (distance) P-C4' energy: -42.700 flat angles C4'-P-C4' energy: -47.427 flat angles P-C4'-P energy: -31.156 tors. eta vs tors. theta energy: -53.018 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -520.367075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.367075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.347454 (E_RNA) where: Base-Base interactions energy: -330.960 where: short stacking energy: -136.429 Base-Backbone interact. energy: -0.932 local terms energy: -190.454705 where: bonds (distance) C4'-P energy: -37.830 bonds (distance) P-C4' energy: -47.119 flat angles C4'-P-C4' energy: -37.684 flat angles P-C4'-P energy: -38.380 tors. eta vs tors. theta energy: -29.442 Dist. restrs. and SS energy: 1.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -488.978960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.978960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.716147 (E_RNA) where: Base-Base interactions energy: -307.780 where: short stacking energy: -145.270 Base-Backbone interact. energy: -0.439 local terms energy: -181.497881 where: bonds (distance) C4'-P energy: -38.169 bonds (distance) P-C4' energy: -43.436 flat angles C4'-P-C4' energy: -39.213 flat angles P-C4'-P energy: -28.832 tors. eta vs tors. theta energy: -31.848 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -486.229695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.229695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.853157 (E_RNA) where: Base-Base interactions energy: -287.974 where: short stacking energy: -148.766 Base-Backbone interact. energy: 0.024 local terms energy: -198.903892 where: bonds (distance) C4'-P energy: -38.529 bonds (distance) P-C4' energy: -47.923 flat angles C4'-P-C4' energy: -45.592 flat angles P-C4'-P energy: -33.441 tors. eta vs tors. theta energy: -33.419 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -471.176296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.176296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.467707 (E_RNA) where: Base-Base interactions energy: -300.734 where: short stacking energy: -141.076 Base-Backbone interact. energy: -0.756 local terms energy: -169.978242 where: bonds (distance) C4'-P energy: -33.004 bonds (distance) P-C4' energy: -37.620 flat angles C4'-P-C4' energy: -44.274 flat angles P-C4'-P energy: -21.991 tors. eta vs tors. theta energy: -33.091 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -436.294446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.294446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.808987 (E_RNA) where: Base-Base interactions energy: -265.980 where: short stacking energy: -124.582 Base-Backbone interact. energy: -0.899 local terms energy: -172.930141 where: bonds (distance) C4'-P energy: -38.053 bonds (distance) P-C4' energy: -45.055 flat angles C4'-P-C4' energy: -36.579 flat angles P-C4'-P energy: -28.124 tors. eta vs tors. theta energy: -25.119 Dist. restrs. and SS energy: 3.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -424.653414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.653414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.195596 (E_RNA) where: Base-Base interactions energy: -257.304 where: short stacking energy: -112.622 Base-Backbone interact. energy: 0.215 local terms energy: -169.106921 where: bonds (distance) C4'-P energy: -37.495 bonds (distance) P-C4' energy: -43.121 flat angles C4'-P-C4' energy: -37.487 flat angles P-C4'-P energy: -26.964 tors. eta vs tors. theta energy: -24.041 Dist. restrs. and SS energy: 1.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -653.686066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.686066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.265334 (E_RNA) where: Base-Base interactions energy: -414.847 where: short stacking energy: -216.032 Base-Backbone interact. energy: -0.264 local terms energy: -239.154434 where: bonds (distance) C4'-P energy: -39.021 bonds (distance) P-C4' energy: -43.780 flat angles C4'-P-C4' energy: -50.614 flat angles P-C4'-P energy: -41.817 tors. eta vs tors. theta energy: -63.922 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -594.957205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.957205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.297874 (E_RNA) where: Base-Base interactions energy: -372.643 where: short stacking energy: -192.024 Base-Backbone interact. energy: -0.783 local terms energy: -221.871902 where: bonds (distance) C4'-P energy: -45.607 bonds (distance) P-C4' energy: -45.110 flat angles C4'-P-C4' energy: -50.769 flat angles P-C4'-P energy: -30.385 tors. eta vs tors. theta energy: -50.001 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -597.248666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.248666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.679229 (E_RNA) where: Base-Base interactions energy: -377.565 where: short stacking energy: -178.798 Base-Backbone interact. energy: 1.176 local terms energy: -221.290362 where: bonds (distance) C4'-P energy: -42.003 bonds (distance) P-C4' energy: -49.942 flat angles C4'-P-C4' energy: -48.625 flat angles P-C4'-P energy: -33.941 tors. eta vs tors. theta energy: -46.780 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -556.847970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.847970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.701720 (E_RNA) where: Base-Base interactions energy: -347.992 where: short stacking energy: -181.804 Base-Backbone interact. energy: 0.026 local terms energy: -209.736418 where: bonds (distance) C4'-P energy: -39.473 bonds (distance) P-C4' energy: -41.349 flat angles C4'-P-C4' energy: -51.674 flat angles P-C4'-P energy: -26.343 tors. eta vs tors. theta energy: -50.897 Dist. restrs. and SS energy: 0.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -523.100110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.100110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.276281 (E_RNA) where: Base-Base interactions energy: -311.717 where: short stacking energy: -157.316 Base-Backbone interact. energy: -0.691 local terms energy: -210.868681 where: bonds (distance) C4'-P energy: -43.757 bonds (distance) P-C4' energy: -44.292 flat angles C4'-P-C4' energy: -45.542 flat angles P-C4'-P energy: -38.313 tors. eta vs tors. theta energy: -38.965 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -487.465419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.465419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.839105 (E_RNA) where: Base-Base interactions energy: -300.818 where: short stacking energy: -144.316 Base-Backbone interact. energy: 4.632 local terms energy: -191.652946 where: bonds (distance) C4'-P energy: -39.718 bonds (distance) P-C4' energy: -34.436 flat angles C4'-P-C4' energy: -51.856 flat angles P-C4'-P energy: -30.838 tors. eta vs tors. theta energy: -34.805 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -491.075190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.075190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.323843 (E_RNA) where: Base-Base interactions energy: -306.361 where: short stacking energy: -156.445 Base-Backbone interact. energy: -0.631 local terms energy: -184.331977 where: bonds (distance) C4'-P energy: -34.585 bonds (distance) P-C4' energy: -40.409 flat angles C4'-P-C4' energy: -43.368 flat angles P-C4'-P energy: -26.926 tors. eta vs tors. theta energy: -39.043 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -451.120049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.120049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.609810 (E_RNA) where: Base-Base interactions energy: -287.806 where: short stacking energy: -131.880 Base-Backbone interact. energy: 2.047 local terms energy: -165.849957 where: bonds (distance) C4'-P energy: -37.513 bonds (distance) P-C4' energy: -44.297 flat angles C4'-P-C4' energy: -40.209 flat angles P-C4'-P energy: -14.660 tors. eta vs tors. theta energy: -29.171 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -419.493913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.493913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.918987 (E_RNA) where: Base-Base interactions energy: -265.883 where: short stacking energy: -132.135 Base-Backbone interact. energy: -0.314 local terms energy: -153.721719 where: bonds (distance) C4'-P energy: -27.553 bonds (distance) P-C4' energy: -37.001 flat angles C4'-P-C4' energy: -33.586 flat angles P-C4'-P energy: -32.816 tors. eta vs tors. theta energy: -22.766 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -404.208717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.208717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.929137 (E_RNA) where: Base-Base interactions energy: -243.045 where: short stacking energy: -115.056 Base-Backbone interact. energy: -0.289 local terms energy: -161.594806 where: bonds (distance) C4'-P energy: -39.117 bonds (distance) P-C4' energy: -43.625 flat angles C4'-P-C4' energy: -39.739 flat angles P-C4'-P energy: -19.632 tors. eta vs tors. theta energy: -19.481 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -642.329292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.329292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.787440 (E_RNA) where: Base-Base interactions energy: -400.184 where: short stacking energy: -200.395 Base-Backbone interact. energy: -1.225 local terms energy: -241.378437 where: bonds (distance) C4'-P energy: -48.237 bonds (distance) P-C4' energy: -47.952 flat angles C4'-P-C4' energy: -53.569 flat angles P-C4'-P energy: -37.968 tors. eta vs tors. theta energy: -53.652 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -621.748107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.748107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.148311 (E_RNA) where: Base-Base interactions energy: -387.664 where: short stacking energy: -212.346 Base-Backbone interact. energy: -0.343 local terms energy: -234.141329 where: bonds (distance) C4'-P energy: -44.287 bonds (distance) P-C4' energy: -44.294 flat angles C4'-P-C4' energy: -51.362 flat angles P-C4'-P energy: -34.226 tors. eta vs tors. theta energy: -59.973 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -589.515440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.515440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.914125 (E_RNA) where: Base-Base interactions energy: -375.562 where: short stacking energy: -177.217 Base-Backbone interact. energy: -0.452 local terms energy: -213.899739 where: bonds (distance) C4'-P energy: -40.999 bonds (distance) P-C4' energy: -44.518 flat angles C4'-P-C4' energy: -46.628 flat angles P-C4'-P energy: -38.238 tors. eta vs tors. theta energy: -43.517 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -583.766347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.766347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.323241 (E_RNA) where: Base-Base interactions energy: -369.125 where: short stacking energy: -194.407 Base-Backbone interact. energy: -0.189 local terms energy: -215.009250 where: bonds (distance) C4'-P energy: -48.456 bonds (distance) P-C4' energy: -44.019 flat angles C4'-P-C4' energy: -45.557 flat angles P-C4'-P energy: -22.184 tors. eta vs tors. theta energy: -54.793 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -543.072748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.072748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.876913 (E_RNA) where: Base-Base interactions energy: -324.363 where: short stacking energy: -173.602 Base-Backbone interact. energy: 0.522 local terms energy: -220.035165 where: bonds (distance) C4'-P energy: -41.680 bonds (distance) P-C4' energy: -52.737 flat angles C4'-P-C4' energy: -43.900 flat angles P-C4'-P energy: -36.972 tors. eta vs tors. theta energy: -44.745 Dist. restrs. and SS energy: 0.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -524.098243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.098243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.584800 (E_RNA) where: Base-Base interactions energy: -323.906 where: short stacking energy: -165.959 Base-Backbone interact. energy: -0.222 local terms energy: -200.456420 where: bonds (distance) C4'-P energy: -39.783 bonds (distance) P-C4' energy: -42.391 flat angles C4'-P-C4' energy: -46.918 flat angles P-C4'-P energy: -21.979 tors. eta vs tors. theta energy: -49.386 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -477.079235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.079235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.589196 (E_RNA) where: Base-Base interactions energy: -292.800 where: short stacking energy: -140.176 Base-Backbone interact. energy: 0.583 local terms energy: -185.372063 where: bonds (distance) C4'-P energy: -41.305 bonds (distance) P-C4' energy: -49.139 flat angles C4'-P-C4' energy: -41.571 flat angles P-C4'-P energy: -19.139 tors. eta vs tors. theta energy: -34.219 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -444.312453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.312453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.787116 (E_RNA) where: Base-Base interactions energy: -274.297 where: short stacking energy: -132.577 Base-Backbone interact. energy: -0.704 local terms energy: -169.786207 where: bonds (distance) C4'-P energy: -36.922 bonds (distance) P-C4' energy: -30.754 flat angles C4'-P-C4' energy: -29.038 flat angles P-C4'-P energy: -29.490 tors. eta vs tors. theta energy: -43.583 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -427.144592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.144592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.834396 (E_RNA) where: Base-Base interactions energy: -269.562 where: short stacking energy: -127.633 Base-Backbone interact. energy: -0.727 local terms energy: -157.545509 where: bonds (distance) C4'-P energy: -35.805 bonds (distance) P-C4' energy: -44.643 flat angles C4'-P-C4' energy: -42.367 flat angles P-C4'-P energy: -24.694 tors. eta vs tors. theta energy: -10.035 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -420.631774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.631774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.162298 (E_RNA) where: Base-Base interactions energy: -258.602 where: short stacking energy: -125.200 Base-Backbone interact. energy: -1.390 local terms energy: -163.169958 where: bonds (distance) C4'-P energy: -31.973 bonds (distance) P-C4' energy: -36.531 flat angles C4'-P-C4' energy: -42.716 flat angles P-C4'-P energy: -26.702 tors. eta vs tors. theta energy: -25.247 Dist. restrs. and SS energy: 2.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -649.602238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.602238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.641557 (E_RNA) where: Base-Base interactions energy: -417.663 where: short stacking energy: -223.354 Base-Backbone interact. energy: 0.283 local terms energy: -233.261157 where: bonds (distance) C4'-P energy: -41.074 bonds (distance) P-C4' energy: -51.720 flat angles C4'-P-C4' energy: -44.443 flat angles P-C4'-P energy: -32.209 tors. eta vs tors. theta energy: -63.815 Dist. restrs. and SS energy: 1.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -624.326080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.326080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.105089 (E_RNA) where: Base-Base interactions energy: -377.900 where: short stacking energy: -195.677 Base-Backbone interact. energy: -0.643 local terms energy: -246.561840 where: bonds (distance) C4'-P energy: -50.150 bonds (distance) P-C4' energy: -56.104 flat angles C4'-P-C4' energy: -52.525 flat angles P-C4'-P energy: -27.394 tors. eta vs tors. theta energy: -60.388 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -587.661593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.661593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.943382 (E_RNA) where: Base-Base interactions energy: -362.178 where: short stacking energy: -178.551 Base-Backbone interact. energy: -0.218 local terms energy: -225.547765 where: bonds (distance) C4'-P energy: -47.749 bonds (distance) P-C4' energy: -42.870 flat angles C4'-P-C4' energy: -54.790 flat angles P-C4'-P energy: -26.336 tors. eta vs tors. theta energy: -53.802 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -579.081799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.081799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.160281 (E_RNA) where: Base-Base interactions energy: -366.744 where: short stacking energy: -174.643 Base-Backbone interact. energy: -0.737 local terms energy: -212.679523 where: bonds (distance) C4'-P energy: -39.141 bonds (distance) P-C4' energy: -46.353 flat angles C4'-P-C4' energy: -47.882 flat angles P-C4'-P energy: -35.790 tors. eta vs tors. theta energy: -43.513 Dist. restrs. and SS energy: 1.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -528.834644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.834644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.577514 (E_RNA) where: Base-Base interactions energy: -334.520 where: short stacking energy: -168.357 Base-Backbone interact. energy: -0.602 local terms energy: -195.454677 where: bonds (distance) C4'-P energy: -31.458 bonds (distance) P-C4' energy: -48.810 flat angles C4'-P-C4' energy: -50.267 flat angles P-C4'-P energy: -26.525 tors. eta vs tors. theta energy: -38.394 Dist. restrs. and SS energy: 1.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -523.055645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.055645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.275078 (E_RNA) where: Base-Base interactions energy: -327.247 where: short stacking energy: -155.872 Base-Backbone interact. energy: -0.871 local terms energy: -195.157194 where: bonds (distance) C4'-P energy: -48.901 bonds (distance) P-C4' energy: -41.720 flat angles C4'-P-C4' energy: -45.986 flat angles P-C4'-P energy: -21.778 tors. eta vs tors. theta energy: -36.772 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -469.210019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.210019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.666671 (E_RNA) where: Base-Base interactions energy: -299.113 where: short stacking energy: -141.673 Base-Backbone interact. energy: -0.861 local terms energy: -169.692569 where: bonds (distance) C4'-P energy: -22.124 bonds (distance) P-C4' energy: -35.600 flat angles C4'-P-C4' energy: -49.740 flat angles P-C4'-P energy: -27.302 tors. eta vs tors. theta energy: -34.927 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -444.324057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.324057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.715714 (E_RNA) where: Base-Base interactions energy: -274.941 where: short stacking energy: -131.514 Base-Backbone interact. energy: 0.411 local terms energy: -170.185545 where: bonds (distance) C4'-P energy: -32.943 bonds (distance) P-C4' energy: -48.139 flat angles C4'-P-C4' energy: -40.055 flat angles P-C4'-P energy: -26.569 tors. eta vs tors. theta energy: -22.479 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -421.129598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.129598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.800692 (E_RNA) where: Base-Base interactions energy: -269.211 where: short stacking energy: -142.193 Base-Backbone interact. energy: 0.186 local terms energy: -152.775332 where: bonds (distance) C4'-P energy: -27.400 bonds (distance) P-C4' energy: -28.857 flat angles C4'-P-C4' energy: -48.406 flat angles P-C4'-P energy: -14.702 tors. eta vs tors. theta energy: -33.410 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -438.300520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.300520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.695163 (E_RNA) where: Base-Base interactions energy: -273.856 where: short stacking energy: -127.954 Base-Backbone interact. energy: 0.693 local terms energy: -165.532020 where: bonds (distance) C4'-P energy: -34.490 bonds (distance) P-C4' energy: -42.975 flat angles C4'-P-C4' energy: -36.307 flat angles P-C4'-P energy: -21.460 tors. eta vs tors. theta energy: -30.301 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -657.554870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.554870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.066406 (E_RNA) where: Base-Base interactions energy: -417.671 where: short stacking energy: -207.636 Base-Backbone interact. energy: -0.920 local terms energy: -239.474976 where: bonds (distance) C4'-P energy: -49.573 bonds (distance) P-C4' energy: -47.914 flat angles C4'-P-C4' energy: -45.989 flat angles P-C4'-P energy: -34.271 tors. eta vs tors. theta energy: -61.727 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -653.523723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.523723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.757413 (E_RNA) where: Base-Base interactions energy: -410.262 where: short stacking energy: -215.788 Base-Backbone interact. energy: -0.148 local terms energy: -243.347403 where: bonds (distance) C4'-P energy: -43.068 bonds (distance) P-C4' energy: -47.366 flat angles C4'-P-C4' energy: -53.637 flat angles P-C4'-P energy: -33.360 tors. eta vs tors. theta energy: -65.917 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -591.551456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.551456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.792631 (E_RNA) where: Base-Base interactions energy: -372.288 where: short stacking energy: -190.973 Base-Backbone interact. energy: 0.449 local terms energy: -219.952928 where: bonds (distance) C4'-P energy: -42.068 bonds (distance) P-C4' energy: -39.901 flat angles C4'-P-C4' energy: -40.809 flat angles P-C4'-P energy: -36.850 tors. eta vs tors. theta energy: -60.324 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -558.440890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.440890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.783557 (E_RNA) where: Base-Base interactions energy: -333.824 where: short stacking energy: -178.943 Base-Backbone interact. energy: -0.711 local terms energy: -224.248681 where: bonds (distance) C4'-P energy: -43.346 bonds (distance) P-C4' energy: -42.560 flat angles C4'-P-C4' energy: -48.768 flat angles P-C4'-P energy: -38.594 tors. eta vs tors. theta energy: -50.980 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -555.021715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.021715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.639663 (E_RNA) where: Base-Base interactions energy: -351.275 where: short stacking energy: -177.180 Base-Backbone interact. energy: -0.708 local terms energy: -203.656745 where: bonds (distance) C4'-P energy: -44.444 bonds (distance) P-C4' energy: -33.127 flat angles C4'-P-C4' energy: -55.340 flat angles P-C4'-P energy: -26.553 tors. eta vs tors. theta energy: -44.193 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -468.921190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.921190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.828061 (E_RNA) where: Base-Base interactions energy: -286.905 where: short stacking energy: -135.217 Base-Backbone interact. energy: 1.346 local terms energy: -184.269261 where: bonds (distance) C4'-P energy: -40.844 bonds (distance) P-C4' energy: -44.113 flat angles C4'-P-C4' energy: -38.287 flat angles P-C4'-P energy: -28.066 tors. eta vs tors. theta energy: -32.959 Dist. restrs. and SS energy: 0.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -471.556075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.556075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.850254 (E_RNA) where: Base-Base interactions energy: -296.783 where: short stacking energy: -137.577 Base-Backbone interact. energy: -0.571 local terms energy: -174.495798 where: bonds (distance) C4'-P energy: -40.112 bonds (distance) P-C4' energy: -44.517 flat angles C4'-P-C4' energy: -29.604 flat angles P-C4'-P energy: -30.416 tors. eta vs tors. theta energy: -29.847 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -446.477500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.477500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.348620 (E_RNA) where: Base-Base interactions energy: -269.936 where: short stacking energy: -124.299 Base-Backbone interact. energy: -0.887 local terms energy: -176.525445 where: bonds (distance) C4'-P energy: -45.679 bonds (distance) P-C4' energy: -44.464 flat angles C4'-P-C4' energy: -37.933 flat angles P-C4'-P energy: -22.899 tors. eta vs tors. theta energy: -25.550 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -416.815723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.815723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.229932 (E_RNA) where: Base-Base interactions energy: -274.338 where: short stacking energy: -135.742 Base-Backbone interact. energy: -0.448 local terms energy: -142.444010 where: bonds (distance) C4'-P energy: -37.651 bonds (distance) P-C4' energy: -33.987 flat angles C4'-P-C4' energy: -27.615 flat angles P-C4'-P energy: -15.336 tors. eta vs tors. theta energy: -27.855 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -448.855672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.855672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.009283 (E_RNA) where: Base-Base interactions energy: -290.718 where: short stacking energy: -141.026 Base-Backbone interact. energy: 0.071 local terms energy: -159.363160 where: bonds (distance) C4'-P energy: -35.693 bonds (distance) P-C4' energy: -31.454 flat angles C4'-P-C4' energy: -42.865 flat angles P-C4'-P energy: -16.542 tors. eta vs tors. theta energy: -32.808 Dist. restrs. and SS energy: 1.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -661.459949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.459949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.143590 (E_RNA) where: Base-Base interactions energy: -420.246 where: short stacking energy: -209.226 Base-Backbone interact. energy: -0.863 local terms energy: -241.034667 where: bonds (distance) C4'-P energy: -42.492 bonds (distance) P-C4' energy: -45.413 flat angles C4'-P-C4' energy: -51.363 flat angles P-C4'-P energy: -35.700 tors. eta vs tors. theta energy: -66.066 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -609.897491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.897491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.450475 (E_RNA) where: Base-Base interactions energy: -377.620 where: short stacking energy: -205.563 Base-Backbone interact. energy: 1.016 local terms energy: -233.846136 where: bonds (distance) C4'-P energy: -49.656 bonds (distance) P-C4' energy: -41.499 flat angles C4'-P-C4' energy: -42.777 flat angles P-C4'-P energy: -38.320 tors. eta vs tors. theta energy: -61.594 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -604.220544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.220544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.809993 (E_RNA) where: Base-Base interactions energy: -373.217 where: short stacking energy: -188.821 Base-Backbone interact. energy: 0.635 local terms energy: -232.227432 where: bonds (distance) C4'-P energy: -46.959 bonds (distance) P-C4' energy: -51.555 flat angles C4'-P-C4' energy: -47.404 flat angles P-C4'-P energy: -34.536 tors. eta vs tors. theta energy: -51.774 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -564.424121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.424121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.338419 (E_RNA) where: Base-Base interactions energy: -346.290 where: short stacking energy: -179.378 Base-Backbone interact. energy: 0.318 local terms energy: -219.366336 where: bonds (distance) C4'-P energy: -46.880 bonds (distance) P-C4' energy: -37.437 flat angles C4'-P-C4' energy: -46.463 flat angles P-C4'-P energy: -31.167 tors. eta vs tors. theta energy: -57.420 Dist. restrs. and SS energy: 0.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -544.476180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.476180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.293909 (E_RNA) where: Base-Base interactions energy: -343.680 where: short stacking energy: -171.641 Base-Backbone interact. energy: 1.559 local terms energy: -203.172431 where: bonds (distance) C4'-P energy: -46.717 bonds (distance) P-C4' energy: -40.503 flat angles C4'-P-C4' energy: -46.865 flat angles P-C4'-P energy: -33.276 tors. eta vs tors. theta energy: -35.812 Dist. restrs. and SS energy: 0.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -486.590368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.590368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.132831 (E_RNA) where: Base-Base interactions energy: -293.458 where: short stacking energy: -144.705 Base-Backbone interact. energy: 1.689 local terms energy: -195.364235 where: bonds (distance) C4'-P energy: -41.325 bonds (distance) P-C4' energy: -35.747 flat angles C4'-P-C4' energy: -47.170 flat angles P-C4'-P energy: -32.042 tors. eta vs tors. theta energy: -39.080 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -469.247586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.247586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.353777 (E_RNA) where: Base-Base interactions energy: -292.778 where: short stacking energy: -134.603 Base-Backbone interact. energy: 2.559 local terms energy: -179.134780 where: bonds (distance) C4'-P energy: -38.416 bonds (distance) P-C4' energy: -46.822 flat angles C4'-P-C4' energy: -40.634 flat angles P-C4'-P energy: -19.469 tors. eta vs tors. theta energy: -33.794 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -489.628273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.628273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.985739 (E_RNA) where: Base-Base interactions energy: -304.748 where: short stacking energy: -154.365 Base-Backbone interact. energy: -0.563 local terms energy: -184.674439 where: bonds (distance) C4'-P energy: -44.456 bonds (distance) P-C4' energy: -43.452 flat angles C4'-P-C4' energy: -38.510 flat angles P-C4'-P energy: -26.569 tors. eta vs tors. theta energy: -31.686 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -448.315033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.315033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.793223 (E_RNA) where: Base-Base interactions energy: -281.124 where: short stacking energy: -112.196 Base-Backbone interact. energy: 0.372 local terms energy: -168.040580 where: bonds (distance) C4'-P energy: -32.453 bonds (distance) P-C4' energy: -48.060 flat angles C4'-P-C4' energy: -36.982 flat angles P-C4'-P energy: -28.238 tors. eta vs tors. theta energy: -22.308 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -420.211869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.211869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.534956 (E_RNA) where: Base-Base interactions energy: -261.939 where: short stacking energy: -106.835 Base-Backbone interact. energy: -1.808 local terms energy: -156.788137 where: bonds (distance) C4'-P energy: -36.260 bonds (distance) P-C4' energy: -32.252 flat angles C4'-P-C4' energy: -46.262 flat angles P-C4'-P energy: -20.404 tors. eta vs tors. theta energy: -21.610 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -657.540320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.540320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.005318 (E_RNA) where: Base-Base interactions energy: -418.070 where: short stacking energy: -218.328 Base-Backbone interact. energy: 0.387 local terms energy: -240.322309 where: bonds (distance) C4'-P energy: -47.939 bonds (distance) P-C4' energy: -54.405 flat angles C4'-P-C4' energy: -46.060 flat angles P-C4'-P energy: -27.884 tors. eta vs tors. theta energy: -64.035 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -633.846773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.846773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.529975 (E_RNA) where: Base-Base interactions energy: -406.250 where: short stacking energy: -215.914 Base-Backbone interact. energy: 1.138 local terms energy: -229.417912 where: bonds (distance) C4'-P energy: -44.022 bonds (distance) P-C4' energy: -47.245 flat angles C4'-P-C4' energy: -54.807 flat angles P-C4'-P energy: -28.692 tors. eta vs tors. theta energy: -54.652 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -585.557360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.557360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.672632 (E_RNA) where: Base-Base interactions energy: -366.636 where: short stacking energy: -179.908 Base-Backbone interact. energy: -1.277 local terms energy: -217.758734 where: bonds (distance) C4'-P energy: -49.844 bonds (distance) P-C4' energy: -39.244 flat angles C4'-P-C4' energy: -51.911 flat angles P-C4'-P energy: -29.781 tors. eta vs tors. theta energy: -46.978 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -528.393472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.393472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.916040 (E_RNA) where: Base-Base interactions energy: -306.317 where: short stacking energy: -165.490 Base-Backbone interact. energy: -0.305 local terms energy: -222.293993 where: bonds (distance) C4'-P energy: -47.158 bonds (distance) P-C4' energy: -45.269 flat angles C4'-P-C4' energy: -53.887 flat angles P-C4'-P energy: -31.748 tors. eta vs tors. theta energy: -44.232 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -556.364992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.364992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.796436 (E_RNA) where: Base-Base interactions energy: -351.589 where: short stacking energy: -184.903 Base-Backbone interact. energy: -1.314 local terms energy: -203.893086 where: bonds (distance) C4'-P energy: -42.566 bonds (distance) P-C4' energy: -33.987 flat angles C4'-P-C4' energy: -44.468 flat angles P-C4'-P energy: -28.700 tors. eta vs tors. theta energy: -54.172 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -531.254257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.254257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.814112 (E_RNA) where: Base-Base interactions energy: -348.191 where: short stacking energy: -166.436 Base-Backbone interact. energy: -0.972 local terms energy: -182.651541 where: bonds (distance) C4'-P energy: -42.743 bonds (distance) P-C4' energy: -31.382 flat angles C4'-P-C4' energy: -36.975 flat angles P-C4'-P energy: -27.049 tors. eta vs tors. theta energy: -44.502 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -483.560443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.560443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.409621 (E_RNA) where: Base-Base interactions energy: -300.089 where: short stacking energy: -140.990 Base-Backbone interact. energy: -0.692 local terms energy: -183.628980 where: bonds (distance) C4'-P energy: -36.887 bonds (distance) P-C4' energy: -52.210 flat angles C4'-P-C4' energy: -38.667 flat angles P-C4'-P energy: -19.152 tors. eta vs tors. theta energy: -36.713 Dist. restrs. and SS energy: 0.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -463.793910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.793910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.112598 (E_RNA) where: Base-Base interactions energy: -281.395 where: short stacking energy: -136.664 Base-Backbone interact. energy: -0.237 local terms energy: -183.480976 where: bonds (distance) C4'-P energy: -41.737 bonds (distance) P-C4' energy: -39.379 flat angles C4'-P-C4' energy: -45.087 flat angles P-C4'-P energy: -23.171 tors. eta vs tors. theta energy: -34.107 Dist. restrs. and SS energy: 1.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -438.968660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.968660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.800002 (E_RNA) where: Base-Base interactions energy: -278.634 where: short stacking energy: -130.963 Base-Backbone interact. energy: 0.103 local terms energy: -161.269013 where: bonds (distance) C4'-P energy: -33.649 bonds (distance) P-C4' energy: -41.098 flat angles C4'-P-C4' energy: -31.605 flat angles P-C4'-P energy: -31.817 tors. eta vs tors. theta energy: -23.100 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -416.011555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.011555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.242927 (E_RNA) where: Base-Base interactions energy: -257.909 where: short stacking energy: -117.113 Base-Backbone interact. energy: 0.041 local terms energy: -158.374423 where: bonds (distance) C4'-P energy: -43.750 bonds (distance) P-C4' energy: -32.846 flat angles C4'-P-C4' energy: -36.440 flat angles P-C4'-P energy: -25.264 tors. eta vs tors. theta energy: -20.074 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -666.972128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.972128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.722478 (E_RNA) where: Base-Base interactions energy: -422.415 where: short stacking energy: -199.051 Base-Backbone interact. energy: 1.472 local terms energy: -246.779269 where: bonds (distance) C4'-P energy: -48.941 bonds (distance) P-C4' energy: -52.005 flat angles C4'-P-C4' energy: -52.332 flat angles P-C4'-P energy: -33.900 tors. eta vs tors. theta energy: -59.602 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -629.904255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.904255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.378983 (E_RNA) where: Base-Base interactions energy: -381.059 where: short stacking energy: -188.168 Base-Backbone interact. energy: -0.525 local terms energy: -248.794793 where: bonds (distance) C4'-P energy: -52.614 bonds (distance) P-C4' energy: -48.640 flat angles C4'-P-C4' energy: -53.972 flat angles P-C4'-P energy: -33.811 tors. eta vs tors. theta energy: -59.757 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -562.851314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.851314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.732714 (E_RNA) where: Base-Base interactions energy: -340.728 where: short stacking energy: -193.208 Base-Backbone interact. energy: -0.201 local terms energy: -222.803832 where: bonds (distance) C4'-P energy: -44.578 bonds (distance) P-C4' energy: -41.069 flat angles C4'-P-C4' energy: -51.103 flat angles P-C4'-P energy: -32.454 tors. eta vs tors. theta energy: -53.599 Dist. restrs. and SS energy: 0.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -572.540663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.540663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.259115 (E_RNA) where: Base-Base interactions energy: -355.031 where: short stacking energy: -179.895 Base-Backbone interact. energy: 0.570 local terms energy: -218.797406 where: bonds (distance) C4'-P energy: -45.280 bonds (distance) P-C4' energy: -46.396 flat angles C4'-P-C4' energy: -48.013 flat angles P-C4'-P energy: -28.252 tors. eta vs tors. theta energy: -50.856 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -537.829418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.829418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.113149 (E_RNA) where: Base-Base interactions energy: -354.921 where: short stacking energy: -153.425 Base-Backbone interact. energy: -1.454 local terms energy: -181.738711 where: bonds (distance) C4'-P energy: -40.468 bonds (distance) P-C4' energy: -35.634 flat angles C4'-P-C4' energy: -41.978 flat angles P-C4'-P energy: -32.892 tors. eta vs tors. theta energy: -30.766 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -539.994015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.994015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.769890 (E_RNA) where: Base-Base interactions energy: -349.632 where: short stacking energy: -169.211 Base-Backbone interact. energy: 0.586 local terms energy: -191.724335 where: bonds (distance) C4'-P energy: -40.359 bonds (distance) P-C4' energy: -45.177 flat angles C4'-P-C4' energy: -35.740 flat angles P-C4'-P energy: -26.309 tors. eta vs tors. theta energy: -44.140 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -464.683654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.683654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.878063 (E_RNA) where: Base-Base interactions energy: -286.112 where: short stacking energy: -138.270 Base-Backbone interact. energy: 2.075 local terms energy: -181.841207 where: bonds (distance) C4'-P energy: -35.548 bonds (distance) P-C4' energy: -41.625 flat angles C4'-P-C4' energy: -45.748 flat angles P-C4'-P energy: -28.790 tors. eta vs tors. theta energy: -30.131 Dist. restrs. and SS energy: 1.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -448.936355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.936355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.048437 (E_RNA) where: Base-Base interactions energy: -278.958 where: short stacking energy: -134.745 Base-Backbone interact. energy: -0.785 local terms energy: -170.305703 where: bonds (distance) C4'-P energy: -43.148 bonds (distance) P-C4' energy: -42.421 flat angles C4'-P-C4' energy: -29.782 flat angles P-C4'-P energy: -22.552 tors. eta vs tors. theta energy: -32.403 Dist. restrs. and SS energy: 1.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -455.806150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.806150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.851714 (E_RNA) where: Base-Base interactions energy: -293.466 where: short stacking energy: -143.126 Base-Backbone interact. energy: -1.665 local terms energy: -160.720324 where: bonds (distance) C4'-P energy: -33.200 bonds (distance) P-C4' energy: -37.445 flat angles C4'-P-C4' energy: -38.964 flat angles P-C4'-P energy: -28.767 tors. eta vs tors. theta energy: -22.345 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -429.912439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.912439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.101730 (E_RNA) where: Base-Base interactions energy: -257.015 where: short stacking energy: -124.305 Base-Backbone interact. energy: 0.119 local terms energy: -173.205523 where: bonds (distance) C4'-P energy: -38.115 bonds (distance) P-C4' energy: -34.126 flat angles C4'-P-C4' energy: -46.444 flat angles P-C4'-P energy: -22.500 tors. eta vs tors. theta energy: -32.020 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -693.307396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.307396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.891840 (E_RNA) where: Base-Base interactions energy: -449.134 where: short stacking energy: -231.168 Base-Backbone interact. energy: -1.253 local terms energy: -243.505139 where: bonds (distance) C4'-P energy: -47.713 bonds (distance) P-C4' energy: -42.032 flat angles C4'-P-C4' energy: -50.659 flat angles P-C4'-P energy: -37.308 tors. eta vs tors. theta energy: -65.794 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -612.186643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.186643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.786228 (E_RNA) where: Base-Base interactions energy: -382.871 where: short stacking energy: -207.802 Base-Backbone interact. energy: -0.057 local terms energy: -229.857751 where: bonds (distance) C4'-P energy: -45.835 bonds (distance) P-C4' energy: -39.138 flat angles C4'-P-C4' energy: -53.080 flat angles P-C4'-P energy: -32.231 tors. eta vs tors. theta energy: -59.574 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -551.233858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.233858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.577430 (E_RNA) where: Base-Base interactions energy: -337.743 where: short stacking energy: -190.548 Base-Backbone interact. energy: -0.315 local terms energy: -213.519398 where: bonds (distance) C4'-P energy: -43.475 bonds (distance) P-C4' energy: -45.117 flat angles C4'-P-C4' energy: -48.074 flat angles P-C4'-P energy: -28.289 tors. eta vs tors. theta energy: -48.564 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -580.224845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.224845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.026890 (E_RNA) where: Base-Base interactions energy: -354.576 where: short stacking energy: -187.154 Base-Backbone interact. energy: -1.390 local terms energy: -225.060742 where: bonds (distance) C4'-P energy: -44.428 bonds (distance) P-C4' energy: -45.609 flat angles C4'-P-C4' energy: -53.007 flat angles P-C4'-P energy: -30.824 tors. eta vs tors. theta energy: -51.193 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -553.462589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.462589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.852474 (E_RNA) where: Base-Base interactions energy: -345.010 where: short stacking energy: -161.475 Base-Backbone interact. energy: -0.882 local terms energy: -207.959981 where: bonds (distance) C4'-P energy: -41.653 bonds (distance) P-C4' energy: -40.826 flat angles C4'-P-C4' energy: -55.943 flat angles P-C4'-P energy: -27.667 tors. eta vs tors. theta energy: -41.871 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -507.783554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.783554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.969328 (E_RNA) where: Base-Base interactions energy: -306.016 where: short stacking energy: -145.990 Base-Backbone interact. energy: -1.759 local terms energy: -200.194136 where: bonds (distance) C4'-P energy: -48.881 bonds (distance) P-C4' energy: -42.620 flat angles C4'-P-C4' energy: -43.239 flat angles P-C4'-P energy: -24.289 tors. eta vs tors. theta energy: -41.164 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -472.136345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.136345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.426556 (E_RNA) where: Base-Base interactions energy: -277.841 where: short stacking energy: -125.439 Base-Backbone interact. energy: 0.120 local terms energy: -194.705632 where: bonds (distance) C4'-P energy: -43.812 bonds (distance) P-C4' energy: -53.153 flat angles C4'-P-C4' energy: -44.773 flat angles P-C4'-P energy: -28.555 tors. eta vs tors. theta energy: -24.413 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -460.536658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.536658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.050161 (E_RNA) where: Base-Base interactions energy: -286.238 where: short stacking energy: -132.944 Base-Backbone interact. energy: -0.186 local terms energy: -174.625418 where: bonds (distance) C4'-P energy: -43.803 bonds (distance) P-C4' energy: -39.914 flat angles C4'-P-C4' energy: -38.825 flat angles P-C4'-P energy: -29.475 tors. eta vs tors. theta energy: -22.608 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -443.970581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.970581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.474630 (E_RNA) where: Base-Base interactions energy: -269.332 where: short stacking energy: -127.337 Base-Backbone interact. energy: 0.717 local terms energy: -175.859069 where: bonds (distance) C4'-P energy: -30.993 bonds (distance) P-C4' energy: -42.565 flat angles C4'-P-C4' energy: -47.122 flat angles P-C4'-P energy: -23.414 tors. eta vs tors. theta energy: -31.765 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -425.571887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.571887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.672165 (E_RNA) where: Base-Base interactions energy: -253.637 where: short stacking energy: -121.040 Base-Backbone interact. energy: 0.098 local terms energy: -172.133103 where: bonds (distance) C4'-P energy: -41.685 bonds (distance) P-C4' energy: -37.410 flat angles C4'-P-C4' energy: -42.144 flat angles P-C4'-P energy: -23.420 tors. eta vs tors. theta energy: -27.474 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -684.298690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.298690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.635548 (E_RNA) where: Base-Base interactions energy: -426.856 where: short stacking energy: -214.562 Base-Backbone interact. energy: 0.433 local terms energy: -258.213090 where: bonds (distance) C4'-P energy: -46.117 bonds (distance) P-C4' energy: -50.264 flat angles C4'-P-C4' energy: -55.034 flat angles P-C4'-P energy: -38.361 tors. eta vs tors. theta energy: -68.438 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -630.016201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.016201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.335502 (E_RNA) where: Base-Base interactions energy: -390.553 where: short stacking energy: -224.007 Base-Backbone interact. energy: -0.119 local terms energy: -239.663756 where: bonds (distance) C4'-P energy: -47.817 bonds (distance) P-C4' energy: -46.787 flat angles C4'-P-C4' energy: -49.807 flat angles P-C4'-P energy: -28.324 tors. eta vs tors. theta energy: -66.930 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -583.857216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.857216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.199377 (E_RNA) where: Base-Base interactions energy: -354.246 where: short stacking energy: -185.665 Base-Backbone interact. energy: -0.356 local terms energy: -229.597679 where: bonds (distance) C4'-P energy: -41.510 bonds (distance) P-C4' energy: -42.036 flat angles C4'-P-C4' energy: -52.964 flat angles P-C4'-P energy: -37.129 tors. eta vs tors. theta energy: -55.959 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -540.350461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.350461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.615237 (E_RNA) where: Base-Base interactions energy: -343.224 where: short stacking energy: -194.267 Base-Backbone interact. energy: 0.151 local terms energy: -197.542097 where: bonds (distance) C4'-P energy: -37.904 bonds (distance) P-C4' energy: -37.067 flat angles C4'-P-C4' energy: -45.320 flat angles P-C4'-P energy: -28.010 tors. eta vs tors. theta energy: -49.241 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -546.865844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.865844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.472220 (E_RNA) where: Base-Base interactions energy: -324.321 where: short stacking energy: -158.832 Base-Backbone interact. energy: -0.025 local terms energy: -223.125834 where: bonds (distance) C4'-P energy: -45.063 bonds (distance) P-C4' energy: -49.914 flat angles C4'-P-C4' energy: -45.318 flat angles P-C4'-P energy: -34.125 tors. eta vs tors. theta energy: -48.706 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -478.833513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.833513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.717621 (E_RNA) where: Base-Base interactions energy: -287.382 where: short stacking energy: -149.947 Base-Backbone interact. energy: -0.439 local terms energy: -191.896498 where: bonds (distance) C4'-P energy: -41.818 bonds (distance) P-C4' energy: -48.212 flat angles C4'-P-C4' energy: -41.353 flat angles P-C4'-P energy: -28.310 tors. eta vs tors. theta energy: -32.204 Dist. restrs. and SS energy: 0.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -478.988436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.988436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.431516 (E_RNA) where: Base-Base interactions energy: -288.467 where: short stacking energy: -150.367 Base-Backbone interact. energy: -1.218 local terms energy: -189.747232 where: bonds (distance) C4'-P energy: -49.966 bonds (distance) P-C4' energy: -36.111 flat angles C4'-P-C4' energy: -43.572 flat angles P-C4'-P energy: -34.607 tors. eta vs tors. theta energy: -25.491 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -435.740531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.740531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.233941 (E_RNA) where: Base-Base interactions energy: -275.407 where: short stacking energy: -123.854 Base-Backbone interact. energy: 0.750 local terms energy: -161.577005 where: bonds (distance) C4'-P energy: -50.426 bonds (distance) P-C4' energy: -43.848 flat angles C4'-P-C4' energy: -34.073 flat angles P-C4'-P energy: -14.868 tors. eta vs tors. theta energy: -18.361 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -427.480105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.480105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.752489 (E_RNA) where: Base-Base interactions energy: -258.416 where: short stacking energy: -127.125 Base-Backbone interact. energy: -0.761 local terms energy: -168.575542 where: bonds (distance) C4'-P energy: -34.952 bonds (distance) P-C4' energy: -47.300 flat angles C4'-P-C4' energy: -36.543 flat angles P-C4'-P energy: -27.734 tors. eta vs tors. theta energy: -22.047 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -446.717968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.717968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.033292 (E_RNA) where: Base-Base interactions energy: -288.216 where: short stacking energy: -135.107 Base-Backbone interact. energy: 0.707 local terms energy: -159.523675 where: bonds (distance) C4'-P energy: -26.214 bonds (distance) P-C4' energy: -41.584 flat angles C4'-P-C4' energy: -41.644 flat angles P-C4'-P energy: -23.660 tors. eta vs tors. theta energy: -26.421 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -674.934254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.934254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.041605 (E_RNA) where: Base-Base interactions energy: -423.447 where: short stacking energy: -216.715 Base-Backbone interact. energy: -0.706 local terms energy: -250.888606 where: bonds (distance) C4'-P energy: -46.247 bonds (distance) P-C4' energy: -48.530 flat angles C4'-P-C4' energy: -53.648 flat angles P-C4'-P energy: -34.868 tors. eta vs tors. theta energy: -67.595 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -606.320812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.320812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.887446 (E_RNA) where: Base-Base interactions energy: -387.410 where: short stacking energy: -204.236 Base-Backbone interact. energy: -0.861 local terms energy: -218.615926 where: bonds (distance) C4'-P energy: -48.482 bonds (distance) P-C4' energy: -36.949 flat angles C4'-P-C4' energy: -42.745 flat angles P-C4'-P energy: -31.652 tors. eta vs tors. theta energy: -58.788 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -585.591330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.591330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.177381 (E_RNA) where: Base-Base interactions energy: -358.649 where: short stacking energy: -184.798 Base-Backbone interact. energy: -0.100 local terms energy: -227.428648 where: bonds (distance) C4'-P energy: -45.487 bonds (distance) P-C4' energy: -39.576 flat angles C4'-P-C4' energy: -51.637 flat angles P-C4'-P energy: -33.761 tors. eta vs tors. theta energy: -56.968 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -581.288797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.288797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.116929 (E_RNA) where: Base-Base interactions energy: -349.823 where: short stacking energy: -184.316 Base-Backbone interact. energy: -0.293 local terms energy: -232.000848 where: bonds (distance) C4'-P energy: -42.803 bonds (distance) P-C4' energy: -50.636 flat angles C4'-P-C4' energy: -52.683 flat angles P-C4'-P energy: -28.568 tors. eta vs tors. theta energy: -57.311 Dist. restrs. and SS energy: 0.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -529.314672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.314672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.475165 (E_RNA) where: Base-Base interactions energy: -327.657 where: short stacking energy: -161.990 Base-Backbone interact. energy: 0.739 local terms energy: -202.557371 where: bonds (distance) C4'-P energy: -36.609 bonds (distance) P-C4' energy: -45.766 flat angles C4'-P-C4' energy: -42.484 flat angles P-C4'-P energy: -25.613 tors. eta vs tors. theta energy: -52.086 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -513.125293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.125293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.338959 (E_RNA) where: Base-Base interactions energy: -314.675 where: short stacking energy: -151.431 Base-Backbone interact. energy: 0.065 local terms energy: -198.728110 where: bonds (distance) C4'-P energy: -39.449 bonds (distance) P-C4' energy: -42.526 flat angles C4'-P-C4' energy: -41.699 flat angles P-C4'-P energy: -32.312 tors. eta vs tors. theta energy: -42.742 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -502.981795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.981795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.424550 (E_RNA) where: Base-Base interactions energy: -314.292 where: short stacking energy: -164.546 Base-Backbone interact. energy: 0.367 local terms energy: -190.500461 where: bonds (distance) C4'-P energy: -42.879 bonds (distance) P-C4' energy: -35.183 flat angles C4'-P-C4' energy: -44.774 flat angles P-C4'-P energy: -29.194 tors. eta vs tors. theta energy: -38.470 Dist. restrs. and SS energy: 1.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -460.490241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.490241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.010406 (E_RNA) where: Base-Base interactions energy: -275.048 where: short stacking energy: -123.224 Base-Backbone interact. energy: -2.245 local terms energy: -184.717146 where: bonds (distance) C4'-P energy: -39.149 bonds (distance) P-C4' energy: -49.219 flat angles C4'-P-C4' energy: -38.706 flat angles P-C4'-P energy: -32.885 tors. eta vs tors. theta energy: -24.758 Dist. restrs. and SS energy: 1.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -444.805627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.805627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.035146 (E_RNA) where: Base-Base interactions energy: -271.327 where: short stacking energy: -149.086 Base-Backbone interact. energy: 0.803 local terms energy: -175.511496 where: bonds (distance) C4'-P energy: -41.037 bonds (distance) P-C4' energy: -47.409 flat angles C4'-P-C4' energy: -37.758 flat angles P-C4'-P energy: -19.377 tors. eta vs tors. theta energy: -29.930 Dist. restrs. and SS energy: 1.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -410.147668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.147668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.859235 (E_RNA) where: Base-Base interactions energy: -255.332 where: short stacking energy: -123.503 Base-Backbone interact. energy: 0.330 local terms energy: -156.857352 where: bonds (distance) C4'-P energy: -37.696 bonds (distance) P-C4' energy: -30.914 flat angles C4'-P-C4' energy: -37.696 flat angles P-C4'-P energy: -17.495 tors. eta vs tors. theta energy: -33.056 Dist. restrs. and SS energy: 1.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -713.110732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.110732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.333524 (E_RNA) where: Base-Base interactions energy: -469.695 where: short stacking energy: -228.421 Base-Backbone interact. energy: -0.742 local terms energy: -242.896243 where: bonds (distance) C4'-P energy: -52.237 bonds (distance) P-C4' energy: -38.574 flat angles C4'-P-C4' energy: -45.533 flat angles P-C4'-P energy: -34.680 tors. eta vs tors. theta energy: -71.873 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -622.420584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.420584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.180868 (E_RNA) where: Base-Base interactions energy: -391.935 where: short stacking energy: -203.368 Base-Backbone interact. energy: -0.226 local terms energy: -231.020260 where: bonds (distance) C4'-P energy: -36.224 bonds (distance) P-C4' energy: -49.428 flat angles C4'-P-C4' energy: -49.727 flat angles P-C4'-P energy: -32.131 tors. eta vs tors. theta energy: -63.511 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -570.642259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.642259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.288079 (E_RNA) where: Base-Base interactions energy: -356.809 where: short stacking energy: -178.533 Base-Backbone interact. energy: -1.297 local terms energy: -213.181938 where: bonds (distance) C4'-P energy: -43.941 bonds (distance) P-C4' energy: -51.187 flat angles C4'-P-C4' energy: -43.514 flat angles P-C4'-P energy: -28.072 tors. eta vs tors. theta energy: -46.467 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -547.370065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.370065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.280110 (E_RNA) where: Base-Base interactions energy: -341.058 where: short stacking energy: -175.275 Base-Backbone interact. energy: -1.114 local terms energy: -206.107631 where: bonds (distance) C4'-P energy: -45.427 bonds (distance) P-C4' energy: -45.643 flat angles C4'-P-C4' energy: -50.603 flat angles P-C4'-P energy: -20.872 tors. eta vs tors. theta energy: -43.562 Dist. restrs. and SS energy: 0.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -564.677384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.677384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.186119 (E_RNA) where: Base-Base interactions energy: -349.804 where: short stacking energy: -184.009 Base-Backbone interact. energy: -0.093 local terms energy: -215.288622 where: bonds (distance) C4'-P energy: -39.353 bonds (distance) P-C4' energy: -40.833 flat angles C4'-P-C4' energy: -51.765 flat angles P-C4'-P energy: -27.424 tors. eta vs tors. theta energy: -55.913 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -528.535151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.535151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.967036 (E_RNA) where: Base-Base interactions energy: -320.816 where: short stacking energy: -155.691 Base-Backbone interact. energy: -1.139 local terms energy: -207.011354 where: bonds (distance) C4'-P energy: -44.785 bonds (distance) P-C4' energy: -43.844 flat angles C4'-P-C4' energy: -43.479 flat angles P-C4'-P energy: -29.930 tors. eta vs tors. theta energy: -44.974 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -478.802083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.802083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.072313 (E_RNA) where: Base-Base interactions energy: -292.433 where: short stacking energy: -143.748 Base-Backbone interact. energy: -0.249 local terms energy: -186.390481 where: bonds (distance) C4'-P energy: -41.854 bonds (distance) P-C4' energy: -31.114 flat angles C4'-P-C4' energy: -43.568 flat angles P-C4'-P energy: -27.818 tors. eta vs tors. theta energy: -42.037 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -459.420889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.420889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.033379 (E_RNA) where: Base-Base interactions energy: -283.943 where: short stacking energy: -144.308 Base-Backbone interact. energy: -0.352 local terms energy: -175.738843 where: bonds (distance) C4'-P energy: -34.356 bonds (distance) P-C4' energy: -49.252 flat angles C4'-P-C4' energy: -40.025 flat angles P-C4'-P energy: -17.523 tors. eta vs tors. theta energy: -34.582 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -448.129464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.129464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.697857 (E_RNA) where: Base-Base interactions energy: -288.438 where: short stacking energy: -133.115 Base-Backbone interact. energy: -0.241 local terms energy: -161.018607 where: bonds (distance) C4'-P energy: -40.927 bonds (distance) P-C4' energy: -37.675 flat angles C4'-P-C4' energy: -41.481 flat angles P-C4'-P energy: -19.841 tors. eta vs tors. theta energy: -21.094 Dist. restrs. and SS energy: 1.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -434.381431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.381431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.464018 (E_RNA) where: Base-Base interactions energy: -251.527 where: short stacking energy: -111.708 Base-Backbone interact. energy: 1.467 local terms energy: -184.404236 where: bonds (distance) C4'-P energy: -48.402 bonds (distance) P-C4' energy: -46.727 flat angles C4'-P-C4' energy: -42.389 flat angles P-C4'-P energy: -19.378 tors. eta vs tors. theta energy: -27.509 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -709.151327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.151327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.364147 (E_RNA) where: Base-Base interactions energy: -467.804 where: short stacking energy: -216.387 Base-Backbone interact. energy: -0.342 local terms energy: -241.218781 where: bonds (distance) C4'-P energy: -43.817 bonds (distance) P-C4' energy: -49.956 flat angles C4'-P-C4' energy: -47.116 flat angles P-C4'-P energy: -29.804 tors. eta vs tors. theta energy: -70.526 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -612.229782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.229782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.905833 (E_RNA) where: Base-Base interactions energy: -369.064 where: short stacking energy: -182.609 Base-Backbone interact. energy: -0.306 local terms energy: -243.536029 where: bonds (distance) C4'-P energy: -52.617 bonds (distance) P-C4' energy: -51.007 flat angles C4'-P-C4' energy: -50.262 flat angles P-C4'-P energy: -37.363 tors. eta vs tors. theta energy: -52.286 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -599.665168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.665168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.890164 (E_RNA) where: Base-Base interactions energy: -373.142 where: short stacking energy: -179.562 Base-Backbone interact. energy: -0.406 local terms energy: -226.342843 where: bonds (distance) C4'-P energy: -45.044 bonds (distance) P-C4' energy: -41.358 flat angles C4'-P-C4' energy: -46.589 flat angles P-C4'-P energy: -33.334 tors. eta vs tors. theta energy: -60.016 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -541.922432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.922432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.682044 (E_RNA) where: Base-Base interactions energy: -331.462 where: short stacking energy: -166.411 Base-Backbone interact. energy: -0.652 local terms energy: -211.567297 where: bonds (distance) C4'-P energy: -48.431 bonds (distance) P-C4' energy: -43.702 flat angles C4'-P-C4' energy: -43.648 flat angles P-C4'-P energy: -34.846 tors. eta vs tors. theta energy: -40.941 Dist. restrs. and SS energy: 1.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -524.719491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.719491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.325449 (E_RNA) where: Base-Base interactions energy: -308.118 where: short stacking energy: -155.148 Base-Backbone interact. energy: 0.153 local terms energy: -218.360675 where: bonds (distance) C4'-P energy: -49.123 bonds (distance) P-C4' energy: -50.455 flat angles C4'-P-C4' energy: -45.807 flat angles P-C4'-P energy: -30.249 tors. eta vs tors. theta energy: -42.727 Dist. restrs. and SS energy: 1.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -491.935092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.935092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.926755 (E_RNA) where: Base-Base interactions energy: -297.365 where: short stacking energy: -141.746 Base-Backbone interact. energy: -0.880 local terms energy: -195.682254 where: bonds (distance) C4'-P energy: -41.370 bonds (distance) P-C4' energy: -45.258 flat angles C4'-P-C4' energy: -41.288 flat angles P-C4'-P energy: -32.305 tors. eta vs tors. theta energy: -35.462 Dist. restrs. and SS energy: 1.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -511.271028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.271028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.572130 (E_RNA) where: Base-Base interactions energy: -312.718 where: short stacking energy: -149.312 Base-Backbone interact. energy: -0.267 local terms energy: -198.587187 where: bonds (distance) C4'-P energy: -46.511 bonds (distance) P-C4' energy: -42.836 flat angles C4'-P-C4' energy: -38.190 flat angles P-C4'-P energy: -25.809 tors. eta vs tors. theta energy: -45.242 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -455.275283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.275283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.342497 (E_RNA) where: Base-Base interactions energy: -270.192 where: short stacking energy: -131.226 Base-Backbone interact. energy: 0.088 local terms energy: -186.238391 where: bonds (distance) C4'-P energy: -39.137 bonds (distance) P-C4' energy: -45.145 flat angles C4'-P-C4' energy: -46.407 flat angles P-C4'-P energy: -25.186 tors. eta vs tors. theta energy: -30.363 Dist. restrs. and SS energy: 1.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -453.341574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.341574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.797711 (E_RNA) where: Base-Base interactions energy: -303.092 where: short stacking energy: -147.167 Base-Backbone interact. energy: 1.116 local terms energy: -151.821974 where: bonds (distance) C4'-P energy: -37.888 bonds (distance) P-C4' energy: -44.945 flat angles C4'-P-C4' energy: -30.332 flat angles P-C4'-P energy: -10.895 tors. eta vs tors. theta energy: -27.761 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -444.833516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.833516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.301393 (E_RNA) where: Base-Base interactions energy: -273.250 where: short stacking energy: -129.416 Base-Backbone interact. energy: -0.258 local terms energy: -171.794031 where: bonds (distance) C4'-P energy: -39.170 bonds (distance) P-C4' energy: -36.413 flat angles C4'-P-C4' energy: -41.969 flat angles P-C4'-P energy: -21.351 tors. eta vs tors. theta energy: -32.890 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -714.048586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.048586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.608491 (E_RNA) where: Base-Base interactions energy: -464.907 where: short stacking energy: -231.394 Base-Backbone interact. energy: -1.348 local terms energy: -249.354021 where: bonds (distance) C4'-P energy: -48.495 bonds (distance) P-C4' energy: -40.694 flat angles C4'-P-C4' energy: -51.757 flat angles P-C4'-P energy: -36.092 tors. eta vs tors. theta energy: -72.316 Dist. restrs. and SS energy: 1.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -606.360810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.360810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.039658 (E_RNA) where: Base-Base interactions energy: -376.896 where: short stacking energy: -202.297 Base-Backbone interact. energy: 0.949 local terms energy: -232.093079 where: bonds (distance) C4'-P energy: -47.101 bonds (distance) P-C4' energy: -43.409 flat angles C4'-P-C4' energy: -48.154 flat angles P-C4'-P energy: -33.656 tors. eta vs tors. theta energy: -59.773 Dist. restrs. and SS energy: 1.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -587.156690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.156690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.501205 (E_RNA) where: Base-Base interactions energy: -357.792 where: short stacking energy: -187.428 Base-Backbone interact. energy: 0.393 local terms energy: -230.102355 where: bonds (distance) C4'-P energy: -49.260 bonds (distance) P-C4' energy: -43.325 flat angles C4'-P-C4' energy: -52.769 flat angles P-C4'-P energy: -31.366 tors. eta vs tors. theta energy: -53.382 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -552.549827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.549827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.581634 (E_RNA) where: Base-Base interactions energy: -363.791 where: short stacking energy: -171.417 Base-Backbone interact. energy: -0.101 local terms energy: -188.689300 where: bonds (distance) C4'-P energy: -28.974 bonds (distance) P-C4' energy: -45.978 flat angles C4'-P-C4' energy: -43.759 flat angles P-C4'-P energy: -25.446 tors. eta vs tors. theta energy: -44.533 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -507.764515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.764515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.434802 (E_RNA) where: Base-Base interactions energy: -317.753 where: short stacking energy: -151.780 Base-Backbone interact. energy: -0.005 local terms energy: -190.676677 where: bonds (distance) C4'-P energy: -40.411 bonds (distance) P-C4' energy: -43.763 flat angles C4'-P-C4' energy: -42.372 flat angles P-C4'-P energy: -34.693 tors. eta vs tors. theta energy: -29.437 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -495.299593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.299593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.493986 (E_RNA) where: Base-Base interactions energy: -302.517 where: short stacking energy: -147.178 Base-Backbone interact. energy: -0.122 local terms energy: -192.855014 where: bonds (distance) C4'-P energy: -44.761 bonds (distance) P-C4' energy: -39.807 flat angles C4'-P-C4' energy: -46.975 flat angles P-C4'-P energy: -24.246 tors. eta vs tors. theta energy: -37.066 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -487.662463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.662463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.920637 (E_RNA) where: Base-Base interactions energy: -301.899 where: short stacking energy: -156.736 Base-Backbone interact. energy: -1.181 local terms energy: -184.841078 where: bonds (distance) C4'-P energy: -39.391 bonds (distance) P-C4' energy: -41.466 flat angles C4'-P-C4' energy: -41.483 flat angles P-C4'-P energy: -29.600 tors. eta vs tors. theta energy: -32.900 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -509.650296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.650296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.075762 (E_RNA) where: Base-Base interactions energy: -326.912 where: short stacking energy: -156.369 Base-Backbone interact. energy: 2.256 local terms energy: -186.419357 where: bonds (distance) C4'-P energy: -31.087 bonds (distance) P-C4' energy: -41.570 flat angles C4'-P-C4' energy: -38.908 flat angles P-C4'-P energy: -34.221 tors. eta vs tors. theta energy: -40.633 Dist. restrs. and SS energy: 1.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -453.024964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.024964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.990901 (E_RNA) where: Base-Base interactions energy: -272.518 where: short stacking energy: -119.103 Base-Backbone interact. energy: -0.111 local terms energy: -181.361012 where: bonds (distance) C4'-P energy: -41.907 bonds (distance) P-C4' energy: -44.293 flat angles C4'-P-C4' energy: -41.960 flat angles P-C4'-P energy: -26.758 tors. eta vs tors. theta energy: -26.443 Dist. restrs. and SS energy: 0.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -450.859517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.859517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.629750 (E_RNA) where: Base-Base interactions energy: -286.217 where: short stacking energy: -140.025 Base-Backbone interact. energy: -0.844 local terms energy: -164.568809 where: bonds (distance) C4'-P energy: -43.050 bonds (distance) P-C4' energy: -33.287 flat angles C4'-P-C4' energy: -37.150 flat angles P-C4'-P energy: -19.371 tors. eta vs tors. theta energy: -31.710 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -692.080981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.080981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.553269 (E_RNA) where: Base-Base interactions energy: -446.044 where: short stacking energy: -209.047 Base-Backbone interact. energy: 0.467 local terms energy: -246.976840 where: bonds (distance) C4'-P energy: -46.220 bonds (distance) P-C4' energy: -44.285 flat angles C4'-P-C4' energy: -53.616 flat angles P-C4'-P energy: -31.826 tors. eta vs tors. theta energy: -71.030 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -618.401115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.401115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.852411 (E_RNA) where: Base-Base interactions energy: -379.796 where: short stacking energy: -202.580 Base-Backbone interact. energy: -0.118 local terms energy: -238.939010 where: bonds (distance) C4'-P energy: -43.855 bonds (distance) P-C4' energy: -46.971 flat angles C4'-P-C4' energy: -52.466 flat angles P-C4'-P energy: -38.810 tors. eta vs tors. theta energy: -56.837 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -568.343755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.343755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.506916 (E_RNA) where: Base-Base interactions energy: -358.686 where: short stacking energy: -188.529 Base-Backbone interact. energy: -0.308 local terms energy: -209.512610 where: bonds (distance) C4'-P energy: -40.629 bonds (distance) P-C4' energy: -47.152 flat angles C4'-P-C4' energy: -46.037 flat angles P-C4'-P energy: -31.704 tors. eta vs tors. theta energy: -43.990 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -558.738315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.738315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.171117 (E_RNA) where: Base-Base interactions energy: -352.708 where: short stacking energy: -174.429 Base-Backbone interact. energy: -0.716 local terms energy: -205.747224 where: bonds (distance) C4'-P energy: -37.812 bonds (distance) P-C4' energy: -34.906 flat angles C4'-P-C4' energy: -48.431 flat angles P-C4'-P energy: -38.611 tors. eta vs tors. theta energy: -45.986 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -514.108884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.108884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.443787 (E_RNA) where: Base-Base interactions energy: -323.161 where: short stacking energy: -159.355 Base-Backbone interact. energy: -0.255 local terms energy: -191.028136 where: bonds (distance) C4'-P energy: -42.278 bonds (distance) P-C4' energy: -39.493 flat angles C4'-P-C4' energy: -39.789 flat angles P-C4'-P energy: -28.876 tors. eta vs tors. theta energy: -40.592 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -514.492797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.492797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.703293 (E_RNA) where: Base-Base interactions energy: -313.949 where: short stacking energy: -153.647 Base-Backbone interact. energy: -0.268 local terms energy: -200.486475 where: bonds (distance) C4'-P energy: -45.240 bonds (distance) P-C4' energy: -40.261 flat angles C4'-P-C4' energy: -51.157 flat angles P-C4'-P energy: -27.815 tors. eta vs tors. theta energy: -36.013 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -505.553065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.553065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.907574 (E_RNA) where: Base-Base interactions energy: -314.207 where: short stacking energy: -142.217 Base-Backbone interact. energy: -0.518 local terms energy: -191.182958 where: bonds (distance) C4'-P energy: -38.928 bonds (distance) P-C4' energy: -42.578 flat angles C4'-P-C4' energy: -39.029 flat angles P-C4'-P energy: -29.153 tors. eta vs tors. theta energy: -41.495 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -477.789763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.789763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.227105 (E_RNA) where: Base-Base interactions energy: -294.862 where: short stacking energy: -139.544 Base-Backbone interact. energy: -1.609 local terms energy: -181.755764 where: bonds (distance) C4'-P energy: -40.653 bonds (distance) P-C4' energy: -44.378 flat angles C4'-P-C4' energy: -39.305 flat angles P-C4'-P energy: -29.122 tors. eta vs tors. theta energy: -28.298 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -447.067438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.067438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.799487 (E_RNA) where: Base-Base interactions energy: -271.508 where: short stacking energy: -132.020 Base-Backbone interact. energy: -1.246 local terms energy: -175.045573 where: bonds (distance) C4'-P energy: -42.992 bonds (distance) P-C4' energy: -46.650 flat angles C4'-P-C4' energy: -42.784 flat angles P-C4'-P energy: -18.099 tors. eta vs tors. theta energy: -24.520 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -462.018931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.018931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.407601 (E_RNA) where: Base-Base interactions energy: -284.607 where: short stacking energy: -144.958 Base-Backbone interact. energy: 1.090 local terms energy: -178.890806 where: bonds (distance) C4'-P energy: -38.732 bonds (distance) P-C4' energy: -34.295 flat angles C4'-P-C4' energy: -49.874 flat angles P-C4'-P energy: -25.980 tors. eta vs tors. theta energy: -30.010 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -717.810891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.810891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.120128 (E_RNA) where: Base-Base interactions energy: -478.155 where: short stacking energy: -231.457 Base-Backbone interact. energy: -0.129 local terms energy: -240.836078 where: bonds (distance) C4'-P energy: -47.728 bonds (distance) P-C4' energy: -41.960 flat angles C4'-P-C4' energy: -48.499 flat angles P-C4'-P energy: -34.889 tors. eta vs tors. theta energy: -67.760 Dist. restrs. and SS energy: 1.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -610.401631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.401631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.610889 (E_RNA) where: Base-Base interactions energy: -380.807 where: short stacking energy: -189.969 Base-Backbone interact. energy: 0.529 local terms energy: -230.332981 where: bonds (distance) C4'-P energy: -49.190 bonds (distance) P-C4' energy: -49.720 flat angles C4'-P-C4' energy: -48.774 flat angles P-C4'-P energy: -29.544 tors. eta vs tors. theta energy: -53.105 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -564.909434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.909434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.046703 (E_RNA) where: Base-Base interactions energy: -349.736 where: short stacking energy: -186.907 Base-Backbone interact. energy: -1.274 local terms energy: -215.035999 where: bonds (distance) C4'-P energy: -44.816 bonds (distance) P-C4' energy: -46.742 flat angles C4'-P-C4' energy: -42.415 flat angles P-C4'-P energy: -37.240 tors. eta vs tors. theta energy: -43.822 Dist. restrs. and SS energy: 1.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -564.465651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.465651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.966366 (E_RNA) where: Base-Base interactions energy: -348.415 where: short stacking energy: -157.187 Base-Backbone interact. energy: 1.179 local terms energy: -217.730683 where: bonds (distance) C4'-P energy: -48.251 bonds (distance) P-C4' energy: -47.810 flat angles C4'-P-C4' energy: -40.164 flat angles P-C4'-P energy: -36.802 tors. eta vs tors. theta energy: -44.704 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -540.637352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.637352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.083660 (E_RNA) where: Base-Base interactions energy: -345.515 where: short stacking energy: -159.374 Base-Backbone interact. energy: -0.126 local terms energy: -195.442031 where: bonds (distance) C4'-P energy: -44.541 bonds (distance) P-C4' energy: -36.935 flat angles C4'-P-C4' energy: -41.883 flat angles P-C4'-P energy: -31.907 tors. eta vs tors. theta energy: -40.175 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -532.666093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.666093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.965588 (E_RNA) where: Base-Base interactions energy: -339.230 where: short stacking energy: -172.649 Base-Backbone interact. energy: -0.204 local terms energy: -193.531561 where: bonds (distance) C4'-P energy: -49.711 bonds (distance) P-C4' energy: -31.665 flat angles C4'-P-C4' energy: -35.501 flat angles P-C4'-P energy: -32.573 tors. eta vs tors. theta energy: -44.081 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -528.294696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.294696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.799334 (E_RNA) where: Base-Base interactions energy: -327.573 where: short stacking energy: -169.589 Base-Backbone interact. energy: -0.414 local terms energy: -200.812172 where: bonds (distance) C4'-P energy: -33.755 bonds (distance) P-C4' energy: -45.022 flat angles C4'-P-C4' energy: -40.452 flat angles P-C4'-P energy: -35.914 tors. eta vs tors. theta energy: -45.670 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -460.409959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.409959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.600582 (E_RNA) where: Base-Base interactions energy: -275.129 where: short stacking energy: -133.086 Base-Backbone interact. energy: -0.434 local terms energy: -185.037359 where: bonds (distance) C4'-P energy: -38.883 bonds (distance) P-C4' energy: -47.287 flat angles C4'-P-C4' energy: -38.002 flat angles P-C4'-P energy: -25.913 tors. eta vs tors. theta energy: -34.951 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -449.455163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.455163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.296854 (E_RNA) where: Base-Base interactions energy: -259.319 where: short stacking energy: -111.900 Base-Backbone interact. energy: 0.025 local terms energy: -191.003505 where: bonds (distance) C4'-P energy: -46.376 bonds (distance) P-C4' energy: -36.955 flat angles C4'-P-C4' energy: -51.027 flat angles P-C4'-P energy: -31.079 tors. eta vs tors. theta energy: -25.566 Dist. restrs. and SS energy: 0.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -422.124711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.124711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.680231 (E_RNA) where: Base-Base interactions energy: -252.790 where: short stacking energy: -119.856 Base-Backbone interact. energy: -0.858 local terms energy: -169.032401 where: bonds (distance) C4'-P energy: -30.578 bonds (distance) P-C4' energy: -42.614 flat angles C4'-P-C4' energy: -41.970 flat angles P-C4'-P energy: -26.834 tors. eta vs tors. theta energy: -27.036 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -702.209071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.209071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.410137 (E_RNA) where: Base-Base interactions energy: -447.681 where: short stacking energy: -222.220 Base-Backbone interact. energy: 1.997 local terms energy: -256.726841 where: bonds (distance) C4'-P energy: -48.566 bonds (distance) P-C4' energy: -45.201 flat angles C4'-P-C4' energy: -55.946 flat angles P-C4'-P energy: -42.174 tors. eta vs tors. theta energy: -64.840 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -602.400131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.400131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.745710 (E_RNA) where: Base-Base interactions energy: -371.588 where: short stacking energy: -188.326 Base-Backbone interact. energy: 2.706 local terms energy: -233.863988 where: bonds (distance) C4'-P energy: -47.838 bonds (distance) P-C4' energy: -48.625 flat angles C4'-P-C4' energy: -48.784 flat angles P-C4'-P energy: -31.769 tors. eta vs tors. theta energy: -56.848 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -581.879622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.879622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.010145 (E_RNA) where: Base-Base interactions energy: -362.896 where: short stacking energy: -188.754 Base-Backbone interact. energy: 0.468 local terms energy: -220.581941 where: bonds (distance) C4'-P energy: -42.628 bonds (distance) P-C4' energy: -45.404 flat angles C4'-P-C4' energy: -49.760 flat angles P-C4'-P energy: -33.751 tors. eta vs tors. theta energy: -49.039 Dist. restrs. and SS energy: 1.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -577.954852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.954852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.835885 (E_RNA) where: Base-Base interactions energy: -376.447 where: short stacking energy: -176.221 Base-Backbone interact. energy: -1.805 local terms energy: -200.583686 where: bonds (distance) C4'-P energy: -46.692 bonds (distance) P-C4' energy: -46.484 flat angles C4'-P-C4' energy: -37.411 flat angles P-C4'-P energy: -28.291 tors. eta vs tors. theta energy: -41.705 Dist. restrs. and SS energy: 0.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -529.918366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.918366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.278007 (E_RNA) where: Base-Base interactions energy: -319.995 where: short stacking energy: -144.742 Base-Backbone interact. energy: -0.671 local terms energy: -210.611901 where: bonds (distance) C4'-P energy: -53.235 bonds (distance) P-C4' energy: -43.927 flat angles C4'-P-C4' energy: -46.169 flat angles P-C4'-P energy: -31.318 tors. eta vs tors. theta energy: -35.963 Dist. restrs. and SS energy: 1.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -510.577646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.577646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.032742 (E_RNA) where: Base-Base interactions energy: -317.132 where: short stacking energy: -148.153 Base-Backbone interact. energy: -0.360 local terms energy: -193.541421 where: bonds (distance) C4'-P energy: -44.384 bonds (distance) P-C4' energy: -37.446 flat angles C4'-P-C4' energy: -41.825 flat angles P-C4'-P energy: -25.367 tors. eta vs tors. theta energy: -44.519 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -512.029918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.029918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.372725 (E_RNA) where: Base-Base interactions energy: -318.916 where: short stacking energy: -126.945 Base-Backbone interact. energy: 1.063 local terms energy: -194.520305 where: bonds (distance) C4'-P energy: -38.509 bonds (distance) P-C4' energy: -51.248 flat angles C4'-P-C4' energy: -37.841 flat angles P-C4'-P energy: -28.904 tors. eta vs tors. theta energy: -38.018 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -479.955478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.955478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.575778 (E_RNA) where: Base-Base interactions energy: -294.899 where: short stacking energy: -154.871 Base-Backbone interact. energy: 0.337 local terms energy: -186.014188 where: bonds (distance) C4'-P energy: -42.907 bonds (distance) P-C4' energy: -48.447 flat angles C4'-P-C4' energy: -31.353 flat angles P-C4'-P energy: -21.216 tors. eta vs tors. theta energy: -42.091 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -421.660874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.660874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.994714 (E_RNA) where: Base-Base interactions energy: -254.624 where: short stacking energy: -121.455 Base-Backbone interact. energy: 0.616 local terms energy: -168.987118 where: bonds (distance) C4'-P energy: -35.488 bonds (distance) P-C4' energy: -47.119 flat angles C4'-P-C4' energy: -36.275 flat angles P-C4'-P energy: -30.157 tors. eta vs tors. theta energy: -19.949 Dist. restrs. and SS energy: 1.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -426.382647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.382647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.769055 (E_RNA) where: Base-Base interactions energy: -281.093 where: short stacking energy: -115.183 Base-Backbone interact. energy: -1.291 local terms energy: -148.384912 where: bonds (distance) C4'-P energy: -31.352 bonds (distance) P-C4' energy: -37.146 flat angles C4'-P-C4' energy: -39.858 flat angles P-C4'-P energy: -20.756 tors. eta vs tors. theta energy: -19.272 Dist. restrs. and SS energy: 4.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -688.047292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.047292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.280361 (E_RNA) where: Base-Base interactions energy: -440.442 where: short stacking energy: -215.902 Base-Backbone interact. energy: -0.172 local terms energy: -247.666184 where: bonds (distance) C4'-P energy: -42.486 bonds (distance) P-C4' energy: -47.913 flat angles C4'-P-C4' energy: -52.964 flat angles P-C4'-P energy: -41.020 tors. eta vs tors. theta energy: -63.283 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -610.638865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.638865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.964316 (E_RNA) where: Base-Base interactions energy: -376.109 where: short stacking energy: -194.029 Base-Backbone interact. energy: -1.243 local terms energy: -233.611827 where: bonds (distance) C4'-P energy: -50.528 bonds (distance) P-C4' energy: -45.780 flat angles C4'-P-C4' energy: -42.192 flat angles P-C4'-P energy: -32.668 tors. eta vs tors. theta energy: -62.444 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -606.049813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.049813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.849335 (E_RNA) where: Base-Base interactions energy: -375.556 where: short stacking energy: -203.101 Base-Backbone interact. energy: 0.738 local terms energy: -232.031839 where: bonds (distance) C4'-P energy: -39.692 bonds (distance) P-C4' energy: -56.591 flat angles C4'-P-C4' energy: -40.785 flat angles P-C4'-P energy: -34.056 tors. eta vs tors. theta energy: -60.908 Dist. restrs. and SS energy: 0.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -556.217531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.217531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.528832 (E_RNA) where: Base-Base interactions energy: -341.666 where: short stacking energy: -158.891 Base-Backbone interact. energy: -0.038 local terms energy: -214.824238 where: bonds (distance) C4'-P energy: -52.938 bonds (distance) P-C4' energy: -53.418 flat angles C4'-P-C4' energy: -44.677 flat angles P-C4'-P energy: -28.228 tors. eta vs tors. theta energy: -35.563 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -512.523911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.523911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.772835 (E_RNA) where: Base-Base interactions energy: -304.163 where: short stacking energy: -155.063 Base-Backbone interact. energy: 0.117 local terms energy: -208.726797 where: bonds (distance) C4'-P energy: -46.301 bonds (distance) P-C4' energy: -43.441 flat angles C4'-P-C4' energy: -48.899 flat angles P-C4'-P energy: -22.503 tors. eta vs tors. theta energy: -47.582 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -514.905215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.905215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.227933 (E_RNA) where: Base-Base interactions energy: -327.923 where: short stacking energy: -150.785 Base-Backbone interact. energy: -0.592 local terms energy: -186.712412 where: bonds (distance) C4'-P energy: -42.104 bonds (distance) P-C4' energy: -35.152 flat angles C4'-P-C4' energy: -44.174 flat angles P-C4'-P energy: -30.003 tors. eta vs tors. theta energy: -35.279 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -516.486237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.486237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.185916 (E_RNA) where: Base-Base interactions energy: -317.430 where: short stacking energy: -152.730 Base-Backbone interact. energy: 0.870 local terms energy: -200.626607 where: bonds (distance) C4'-P energy: -47.450 bonds (distance) P-C4' energy: -38.370 flat angles C4'-P-C4' energy: -46.155 flat angles P-C4'-P energy: -24.796 tors. eta vs tors. theta energy: -43.855 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -442.917801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.917801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.785514 (E_RNA) where: Base-Base interactions energy: -262.031 where: short stacking energy: -119.990 Base-Backbone interact. energy: 1.233 local terms energy: -182.987354 where: bonds (distance) C4'-P energy: -38.846 bonds (distance) P-C4' energy: -43.426 flat angles C4'-P-C4' energy: -48.409 flat angles P-C4'-P energy: -29.479 tors. eta vs tors. theta energy: -22.827 Dist. restrs. and SS energy: 0.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -448.931343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.931343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.071181 (E_RNA) where: Base-Base interactions energy: -291.146 where: short stacking energy: -146.042 Base-Backbone interact. energy: 1.212 local terms energy: -159.137648 where: bonds (distance) C4'-P energy: -44.341 bonds (distance) P-C4' energy: -30.557 flat angles C4'-P-C4' energy: -36.896 flat angles P-C4'-P energy: -17.459 tors. eta vs tors. theta energy: -29.884 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -427.725347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.725347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.230507 (E_RNA) where: Base-Base interactions energy: -267.085 where: short stacking energy: -118.830 Base-Backbone interact. energy: 0.718 local terms energy: -161.864258 where: bonds (distance) C4'-P energy: -40.781 bonds (distance) P-C4' energy: -40.189 flat angles C4'-P-C4' energy: -38.095 flat angles P-C4'-P energy: -16.285 tors. eta vs tors. theta energy: -26.513 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -703.611229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.611229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.939673 (E_RNA) where: Base-Base interactions energy: -457.542 where: short stacking energy: -228.271 Base-Backbone interact. energy: -0.270 local terms energy: -247.127466 where: bonds (distance) C4'-P energy: -42.964 bonds (distance) P-C4' energy: -46.303 flat angles C4'-P-C4' energy: -47.330 flat angles P-C4'-P energy: -42.550 tors. eta vs tors. theta energy: -67.981 Dist. restrs. and SS energy: 1.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -630.513478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.513478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.167458 (E_RNA) where: Base-Base interactions energy: -380.537 where: short stacking energy: -189.233 Base-Backbone interact. energy: -0.163 local terms energy: -250.467613 where: bonds (distance) C4'-P energy: -45.609 bonds (distance) P-C4' energy: -48.489 flat angles C4'-P-C4' energy: -54.621 flat angles P-C4'-P energy: -44.406 tors. eta vs tors. theta energy: -57.342 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -596.390356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.390356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.476476 (E_RNA) where: Base-Base interactions energy: -372.137 where: short stacking energy: -195.748 Base-Backbone interact. energy: -0.643 local terms energy: -223.696853 where: bonds (distance) C4'-P energy: -51.066 bonds (distance) P-C4' energy: -44.131 flat angles C4'-P-C4' energy: -42.482 flat angles P-C4'-P energy: -30.148 tors. eta vs tors. theta energy: -55.870 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -595.537831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.537831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.816317 (E_RNA) where: Base-Base interactions energy: -369.294 where: short stacking energy: -193.100 Base-Backbone interact. energy: -1.107 local terms energy: -225.415185 where: bonds (distance) C4'-P energy: -34.265 bonds (distance) P-C4' energy: -47.801 flat angles C4'-P-C4' energy: -52.436 flat angles P-C4'-P energy: -36.060 tors. eta vs tors. theta energy: -54.854 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -540.644536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.644536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.991184 (E_RNA) where: Base-Base interactions energy: -329.763 where: short stacking energy: -166.843 Base-Backbone interact. energy: -0.835 local terms energy: -210.393422 where: bonds (distance) C4'-P energy: -38.582 bonds (distance) P-C4' energy: -50.562 flat angles C4'-P-C4' energy: -48.430 flat angles P-C4'-P energy: -29.805 tors. eta vs tors. theta energy: -43.014 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -517.651760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.651760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.933017 (E_RNA) where: Base-Base interactions energy: -329.197 where: short stacking energy: -150.493 Base-Backbone interact. energy: -0.842 local terms energy: -187.893958 where: bonds (distance) C4'-P energy: -42.394 bonds (distance) P-C4' energy: -46.598 flat angles C4'-P-C4' energy: -40.308 flat angles P-C4'-P energy: -24.548 tors. eta vs tors. theta energy: -34.045 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -488.009333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.009333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.573553 (E_RNA) where: Base-Base interactions energy: -314.552 where: short stacking energy: -147.400 Base-Backbone interact. energy: 1.885 local terms energy: -175.906742 where: bonds (distance) C4'-P energy: -30.446 bonds (distance) P-C4' energy: -45.265 flat angles C4'-P-C4' energy: -43.189 flat angles P-C4'-P energy: -30.142 tors. eta vs tors. theta energy: -26.865 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -474.832374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.832374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.615546 (E_RNA) where: Base-Base interactions energy: -300.230 where: short stacking energy: -134.695 Base-Backbone interact. energy: -0.447 local terms energy: -174.938459 where: bonds (distance) C4'-P energy: -38.945 bonds (distance) P-C4' energy: -33.883 flat angles C4'-P-C4' energy: -40.312 flat angles P-C4'-P energy: -23.354 tors. eta vs tors. theta energy: -38.444 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -436.476524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.476524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.853445 (E_RNA) where: Base-Base interactions energy: -273.872 where: short stacking energy: -129.936 Base-Backbone interact. energy: -1.004 local terms energy: -162.977403 where: bonds (distance) C4'-P energy: -35.117 bonds (distance) P-C4' energy: -40.592 flat angles C4'-P-C4' energy: -35.112 flat angles P-C4'-P energy: -29.749 tors. eta vs tors. theta energy: -22.407 Dist. restrs. and SS energy: 1.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -421.668306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.668306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.779372 (E_RNA) where: Base-Base interactions energy: -275.595 where: short stacking energy: -125.676 Base-Backbone interact. energy: -1.547 local terms energy: -144.636584 where: bonds (distance) C4'-P energy: -39.771 bonds (distance) P-C4' energy: -27.791 flat angles C4'-P-C4' energy: -38.790 flat angles P-C4'-P energy: -10.709 tors. eta vs tors. theta energy: -27.575 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -695.769151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.769151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.596660 (E_RNA) where: Base-Base interactions energy: -463.067 where: short stacking energy: -223.409 Base-Backbone interact. energy: -0.320 local terms energy: -233.209811 where: bonds (distance) C4'-P energy: -42.022 bonds (distance) P-C4' energy: -42.619 flat angles C4'-P-C4' energy: -52.086 flat angles P-C4'-P energy: -36.940 tors. eta vs tors. theta energy: -59.542 Dist. restrs. and SS energy: 0.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -599.814247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.814247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.649095 (E_RNA) where: Base-Base interactions energy: -363.522 where: short stacking energy: -190.017 Base-Backbone interact. energy: 0.334 local terms energy: -237.461273 where: bonds (distance) C4'-P energy: -43.284 bonds (distance) P-C4' energy: -50.785 flat angles C4'-P-C4' energy: -50.428 flat angles P-C4'-P energy: -29.128 tors. eta vs tors. theta energy: -63.836 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -594.439322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.439322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.175044 (E_RNA) where: Base-Base interactions energy: -383.987 where: short stacking energy: -200.167 Base-Backbone interact. energy: -1.608 local terms energy: -209.580342 where: bonds (distance) C4'-P energy: -42.346 bonds (distance) P-C4' energy: -48.123 flat angles C4'-P-C4' energy: -43.626 flat angles P-C4'-P energy: -23.860 tors. eta vs tors. theta energy: -51.626 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -558.254625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.254625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.667803 (E_RNA) where: Base-Base interactions energy: -355.502 where: short stacking energy: -176.620 Base-Backbone interact. energy: 0.204 local terms energy: -203.370385 where: bonds (distance) C4'-P energy: -33.620 bonds (distance) P-C4' energy: -40.518 flat angles C4'-P-C4' energy: -47.255 flat angles P-C4'-P energy: -38.449 tors. eta vs tors. theta energy: -43.529 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -538.889480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.889480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.769102 (E_RNA) where: Base-Base interactions energy: -342.380 where: short stacking energy: -175.970 Base-Backbone interact. energy: -0.041 local terms energy: -197.348852 where: bonds (distance) C4'-P energy: -34.613 bonds (distance) P-C4' energy: -39.386 flat angles C4'-P-C4' energy: -44.839 flat angles P-C4'-P energy: -31.279 tors. eta vs tors. theta energy: -47.231 Dist. restrs. and SS energy: 0.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -510.226548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.226548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.650986 (E_RNA) where: Base-Base interactions energy: -308.820 where: short stacking energy: -135.744 Base-Backbone interact. energy: -1.204 local terms energy: -200.626827 where: bonds (distance) C4'-P energy: -43.878 bonds (distance) P-C4' energy: -50.984 flat angles C4'-P-C4' energy: -39.208 flat angles P-C4'-P energy: -32.920 tors. eta vs tors. theta energy: -33.637 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -500.376594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.376594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.871665 (E_RNA) where: Base-Base interactions energy: -310.726 where: short stacking energy: -142.818 Base-Backbone interact. energy: -0.765 local terms energy: -189.380899 where: bonds (distance) C4'-P energy: -38.214 bonds (distance) P-C4' energy: -53.258 flat angles C4'-P-C4' energy: -37.920 flat angles P-C4'-P energy: -24.968 tors. eta vs tors. theta energy: -35.021 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -502.246726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.246726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.729354 (E_RNA) where: Base-Base interactions energy: -303.799 where: short stacking energy: -145.586 Base-Backbone interact. energy: -0.403 local terms energy: -198.527820 where: bonds (distance) C4'-P energy: -50.575 bonds (distance) P-C4' energy: -36.091 flat angles C4'-P-C4' energy: -44.308 flat angles P-C4'-P energy: -26.750 tors. eta vs tors. theta energy: -40.804 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -478.461835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.461835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.615882 (E_RNA) where: Base-Base interactions energy: -299.395 where: short stacking energy: -135.020 Base-Backbone interact. energy: -0.632 local terms energy: -178.588668 where: bonds (distance) C4'-P energy: -30.632 bonds (distance) P-C4' energy: -41.316 flat angles C4'-P-C4' energy: -39.957 flat angles P-C4'-P energy: -35.668 tors. eta vs tors. theta energy: -31.015 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -414.779326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.779326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.884052 (E_RNA) where: Base-Base interactions energy: -259.573 where: short stacking energy: -132.839 Base-Backbone interact. energy: 0.458 local terms energy: -155.769160 where: bonds (distance) C4'-P energy: -34.940 bonds (distance) P-C4' energy: -34.836 flat angles C4'-P-C4' energy: -35.722 flat angles P-C4'-P energy: -25.045 tors. eta vs tors. theta energy: -25.225 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -701.695944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.695944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.339063 (E_RNA) where: Base-Base interactions energy: -464.882 where: short stacking energy: -228.241 Base-Backbone interact. energy: -0.331 local terms energy: -237.125930 where: bonds (distance) C4'-P energy: -43.341 bonds (distance) P-C4' energy: -46.446 flat angles C4'-P-C4' energy: -50.076 flat angles P-C4'-P energy: -25.248 tors. eta vs tors. theta energy: -72.016 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -635.295154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.295154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.160522 (E_RNA) where: Base-Base interactions energy: -389.805 where: short stacking energy: -205.844 Base-Backbone interact. energy: 0.268 local terms energy: -247.624098 where: bonds (distance) C4'-P energy: -47.740 bonds (distance) P-C4' energy: -48.254 flat angles C4'-P-C4' energy: -52.296 flat angles P-C4'-P energy: -36.406 tors. eta vs tors. theta energy: -62.928 Dist. restrs. and SS energy: 1.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -612.260552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.260552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.507382 (E_RNA) where: Base-Base interactions energy: -383.024 where: short stacking energy: -193.802 Base-Backbone interact. energy: -0.837 local terms energy: -229.646135 where: bonds (distance) C4'-P energy: -49.180 bonds (distance) P-C4' energy: -49.476 flat angles C4'-P-C4' energy: -50.079 flat angles P-C4'-P energy: -23.066 tors. eta vs tors. theta energy: -57.844 Dist. restrs. and SS energy: 1.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -582.113627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.113627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.306396 (E_RNA) where: Base-Base interactions energy: -374.374 where: short stacking energy: -185.462 Base-Backbone interact. energy: -0.102 local terms energy: -209.830476 where: bonds (distance) C4'-P energy: -32.513 bonds (distance) P-C4' energy: -36.146 flat angles C4'-P-C4' energy: -48.559 flat angles P-C4'-P energy: -31.574 tors. eta vs tors. theta energy: -61.038 Dist. restrs. and SS energy: 2.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -554.182735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.182735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.487803 (E_RNA) where: Base-Base interactions energy: -338.948 where: short stacking energy: -173.290 Base-Backbone interact. energy: -0.278 local terms energy: -215.261600 where: bonds (distance) C4'-P energy: -41.953 bonds (distance) P-C4' energy: -47.355 flat angles C4'-P-C4' energy: -50.146 flat angles P-C4'-P energy: -27.184 tors. eta vs tors. theta energy: -48.623 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -511.352325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.352325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.665455 (E_RNA) where: Base-Base interactions energy: -310.040 where: short stacking energy: -147.633 Base-Backbone interact. energy: -1.417 local terms energy: -200.208159 where: bonds (distance) C4'-P energy: -42.373 bonds (distance) P-C4' energy: -43.431 flat angles C4'-P-C4' energy: -43.099 flat angles P-C4'-P energy: -32.353 tors. eta vs tors. theta energy: -38.952 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -530.405680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.405680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.975999 (E_RNA) where: Base-Base interactions energy: -337.806 where: short stacking energy: -173.256 Base-Backbone interact. energy: -0.323 local terms energy: -193.847331 where: bonds (distance) C4'-P energy: -37.051 bonds (distance) P-C4' energy: -38.185 flat angles C4'-P-C4' energy: -48.028 flat angles P-C4'-P energy: -28.186 tors. eta vs tors. theta energy: -42.397 Dist. restrs. and SS energy: 1.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -463.406995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.406995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.706337 (E_RNA) where: Base-Base interactions energy: -286.847 where: short stacking energy: -135.582 Base-Backbone interact. energy: 0.998 local terms energy: -177.857714 where: bonds (distance) C4'-P energy: -41.343 bonds (distance) P-C4' energy: -43.606 flat angles C4'-P-C4' energy: -43.077 flat angles P-C4'-P energy: -22.475 tors. eta vs tors. theta energy: -27.358 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -442.848126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.848126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.404004 (E_RNA) where: Base-Base interactions energy: -249.173 where: short stacking energy: -122.673 Base-Backbone interact. energy: 0.346 local terms energy: -194.577426 where: bonds (distance) C4'-P energy: -37.207 bonds (distance) P-C4' energy: -42.552 flat angles C4'-P-C4' energy: -45.408 flat angles P-C4'-P energy: -37.243 tors. eta vs tors. theta energy: -32.167 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -416.415300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.415300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.913615 (E_RNA) where: Base-Base interactions energy: -252.337 where: short stacking energy: -124.660 Base-Backbone interact. energy: 0.305 local terms energy: -164.881580 where: bonds (distance) C4'-P energy: -36.226 bonds (distance) P-C4' energy: -38.901 flat angles C4'-P-C4' energy: -32.086 flat angles P-C4'-P energy: -28.859 tors. eta vs tors. theta energy: -28.810 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -702.193691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.193691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.633791 (E_RNA) where: Base-Base interactions energy: -448.433 where: short stacking energy: -230.114 Base-Backbone interact. energy: -1.101 local terms energy: -253.099506 where: bonds (distance) C4'-P energy: -46.423 bonds (distance) P-C4' energy: -50.051 flat angles C4'-P-C4' energy: -52.664 flat angles P-C4'-P energy: -35.017 tors. eta vs tors. theta energy: -68.944 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -634.520811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.520811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.223811 (E_RNA) where: Base-Base interactions energy: -401.032 where: short stacking energy: -216.803 Base-Backbone interact. energy: -1.833 local terms energy: -232.359134 where: bonds (distance) C4'-P energy: -46.033 bonds (distance) P-C4' energy: -41.966 flat angles C4'-P-C4' energy: -53.400 flat angles P-C4'-P energy: -33.407 tors. eta vs tors. theta energy: -57.553 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -611.387718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.387718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.569944 (E_RNA) where: Base-Base interactions energy: -386.850 where: short stacking energy: -202.631 Base-Backbone interact. energy: 0.110 local terms energy: -224.829203 where: bonds (distance) C4'-P energy: -42.640 bonds (distance) P-C4' energy: -44.148 flat angles C4'-P-C4' energy: -47.473 flat angles P-C4'-P energy: -32.996 tors. eta vs tors. theta energy: -57.572 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -583.485202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.485202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.733345 (E_RNA) where: Base-Base interactions energy: -369.175 where: short stacking energy: -184.223 Base-Backbone interact. energy: -0.159 local terms energy: -214.399153 where: bonds (distance) C4'-P energy: -42.387 bonds (distance) P-C4' energy: -47.802 flat angles C4'-P-C4' energy: -46.126 flat angles P-C4'-P energy: -30.508 tors. eta vs tors. theta energy: -47.577 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -549.975533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.975533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.545253 (E_RNA) where: Base-Base interactions energy: -347.955 where: short stacking energy: -165.380 Base-Backbone interact. energy: -0.395 local terms energy: -202.194582 where: bonds (distance) C4'-P energy: -39.534 bonds (distance) P-C4' energy: -38.138 flat angles C4'-P-C4' energy: -46.004 flat angles P-C4'-P energy: -30.779 tors. eta vs tors. theta energy: -47.739 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -528.235918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.235918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.625079 (E_RNA) where: Base-Base interactions energy: -333.187 where: short stacking energy: -164.652 Base-Backbone interact. energy: -0.396 local terms energy: -195.042402 where: bonds (distance) C4'-P energy: -38.278 bonds (distance) P-C4' energy: -43.028 flat angles C4'-P-C4' energy: -40.908 flat angles P-C4'-P energy: -28.003 tors. eta vs tors. theta energy: -44.826 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -493.899043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.899043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.160212 (E_RNA) where: Base-Base interactions energy: -300.098 where: short stacking energy: -128.457 Base-Backbone interact. energy: -0.655 local terms energy: -194.407134 where: bonds (distance) C4'-P energy: -43.272 bonds (distance) P-C4' energy: -45.908 flat angles C4'-P-C4' energy: -38.523 flat angles P-C4'-P energy: -35.983 tors. eta vs tors. theta energy: -30.720 Dist. restrs. and SS energy: 1.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -490.945277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.945277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.169375 (E_RNA) where: Base-Base interactions energy: -300.927 where: short stacking energy: -137.178 Base-Backbone interact. energy: 0.808 local terms energy: -191.050298 where: bonds (distance) C4'-P energy: -39.784 bonds (distance) P-C4' energy: -31.573 flat angles C4'-P-C4' energy: -46.547 flat angles P-C4'-P energy: -35.732 tors. eta vs tors. theta energy: -37.415 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -434.065757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.065757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.603064 (E_RNA) where: Base-Base interactions energy: -254.539 where: short stacking energy: -116.912 Base-Backbone interact. energy: 0.723 local terms energy: -180.787621 where: bonds (distance) C4'-P energy: -47.775 bonds (distance) P-C4' energy: -42.050 flat angles C4'-P-C4' energy: -43.583 flat angles P-C4'-P energy: -26.189 tors. eta vs tors. theta energy: -21.191 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -442.393583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.393583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.036971 (E_RNA) where: Base-Base interactions energy: -286.618 where: short stacking energy: -124.738 Base-Backbone interact. energy: -2.071 local terms energy: -154.347665 where: bonds (distance) C4'-P energy: -38.887 bonds (distance) P-C4' energy: -31.195 flat angles C4'-P-C4' energy: -39.127 flat angles P-C4'-P energy: -16.915 tors. eta vs tors. theta energy: -28.225 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -714.958264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.958264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.694667 (E_RNA) where: Base-Base interactions energy: -457.426 where: short stacking energy: -228.734 Base-Backbone interact. energy: 0.119 local terms energy: -258.387207 where: bonds (distance) C4'-P energy: -43.523 bonds (distance) P-C4' energy: -48.866 flat angles C4'-P-C4' energy: -53.096 flat angles P-C4'-P energy: -39.665 tors. eta vs tors. theta energy: -73.237 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -633.655962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.655962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.331867 (E_RNA) where: Base-Base interactions energy: -393.108 where: short stacking energy: -194.918 Base-Backbone interact. energy: -0.532 local terms energy: -240.692607 where: bonds (distance) C4'-P energy: -48.767 bonds (distance) P-C4' energy: -46.776 flat angles C4'-P-C4' energy: -58.180 flat angles P-C4'-P energy: -36.757 tors. eta vs tors. theta energy: -50.212 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -604.867285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.867285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.626152 (E_RNA) where: Base-Base interactions energy: -386.458 where: short stacking energy: -205.883 Base-Backbone interact. energy: -0.186 local terms energy: -218.981968 where: bonds (distance) C4'-P energy: -38.194 bonds (distance) P-C4' energy: -45.875 flat angles C4'-P-C4' energy: -48.576 flat angles P-C4'-P energy: -25.487 tors. eta vs tors. theta energy: -60.849 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -582.590337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.590337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.070016 (E_RNA) where: Base-Base interactions energy: -378.303 where: short stacking energy: -191.043 Base-Backbone interact. energy: 0.896 local terms energy: -205.663079 where: bonds (distance) C4'-P energy: -30.533 bonds (distance) P-C4' energy: -44.567 flat angles C4'-P-C4' energy: -41.695 flat angles P-C4'-P energy: -32.201 tors. eta vs tors. theta energy: -56.667 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -567.121287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.121287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.067390 (E_RNA) where: Base-Base interactions energy: -363.913 where: short stacking energy: -164.740 Base-Backbone interact. energy: -1.133 local terms energy: -203.021602 where: bonds (distance) C4'-P energy: -40.756 bonds (distance) P-C4' energy: -46.790 flat angles C4'-P-C4' energy: -43.596 flat angles P-C4'-P energy: -28.622 tors. eta vs tors. theta energy: -43.258 Dist. restrs. and SS energy: 0.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -528.866487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.866487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.295638 (E_RNA) where: Base-Base interactions energy: -317.210 where: short stacking energy: -153.136 Base-Backbone interact. energy: -1.269 local terms energy: -210.816254 where: bonds (distance) C4'-P energy: -44.205 bonds (distance) P-C4' energy: -44.367 flat angles C4'-P-C4' energy: -45.163 flat angles P-C4'-P energy: -35.762 tors. eta vs tors. theta energy: -41.320 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -460.693770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.693770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.305460 (E_RNA) where: Base-Base interactions energy: -288.386 where: short stacking energy: -134.103 Base-Backbone interact. energy: -0.595 local terms energy: -172.324384 where: bonds (distance) C4'-P energy: -41.414 bonds (distance) P-C4' energy: -41.164 flat angles C4'-P-C4' energy: -40.246 flat angles P-C4'-P energy: -21.667 tors. eta vs tors. theta energy: -27.832 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -460.943551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.943551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.442886 (E_RNA) where: Base-Base interactions energy: -275.186 where: short stacking energy: -122.808 Base-Backbone interact. energy: -0.578 local terms energy: -185.678924 where: bonds (distance) C4'-P energy: -42.350 bonds (distance) P-C4' energy: -44.304 flat angles C4'-P-C4' energy: -33.215 flat angles P-C4'-P energy: -33.407 tors. eta vs tors. theta energy: -32.403 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -458.582001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.582001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.447374 (E_RNA) where: Base-Base interactions energy: -273.514 where: short stacking energy: -125.809 Base-Backbone interact. energy: 1.944 local terms energy: -187.877402 where: bonds (distance) C4'-P energy: -40.923 bonds (distance) P-C4' energy: -45.621 flat angles C4'-P-C4' energy: -38.941 flat angles P-C4'-P energy: -32.029 tors. eta vs tors. theta energy: -30.363 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -479.795844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.795844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.447454 (E_RNA) where: Base-Base interactions energy: -307.712 where: short stacking energy: -142.989 Base-Backbone interact. energy: 0.827 local terms energy: -174.562839 where: bonds (distance) C4'-P energy: -31.589 bonds (distance) P-C4' energy: -45.142 flat angles C4'-P-C4' energy: -36.705 flat angles P-C4'-P energy: -23.527 tors. eta vs tors. theta energy: -37.600 Dist. restrs. and SS energy: 1.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -697.848578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.848578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.037039 (E_RNA) where: Base-Base interactions energy: -445.004 where: short stacking energy: -226.875 Base-Backbone interact. energy: -0.053 local terms energy: -252.980820 where: bonds (distance) C4'-P energy: -44.929 bonds (distance) P-C4' energy: -52.168 flat angles C4'-P-C4' energy: -47.161 flat angles P-C4'-P energy: -40.467 tors. eta vs tors. theta energy: -68.255 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -641.357733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.357733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.855201 (E_RNA) where: Base-Base interactions energy: -409.254 where: short stacking energy: -225.468 Base-Backbone interact. energy: 0.131 local terms energy: -232.732722 where: bonds (distance) C4'-P energy: -47.600 bonds (distance) P-C4' energy: -47.960 flat angles C4'-P-C4' energy: -49.495 flat angles P-C4'-P energy: -24.856 tors. eta vs tors. theta energy: -62.822 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -612.601884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.601884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.979594 (E_RNA) where: Base-Base interactions energy: -388.552 where: short stacking energy: -196.830 Base-Backbone interact. energy: -0.493 local terms energy: -223.934159 where: bonds (distance) C4'-P energy: -41.690 bonds (distance) P-C4' energy: -42.070 flat angles C4'-P-C4' energy: -49.309 flat angles P-C4'-P energy: -34.607 tors. eta vs tors. theta energy: -56.258 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -580.738734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.738734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.850059 (E_RNA) where: Base-Base interactions energy: -350.350 where: short stacking energy: -186.425 Base-Backbone interact. energy: -0.600 local terms energy: -229.900205 where: bonds (distance) C4'-P energy: -44.311 bonds (distance) P-C4' energy: -51.255 flat angles C4'-P-C4' energy: -48.067 flat angles P-C4'-P energy: -32.828 tors. eta vs tors. theta energy: -53.438 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -557.552003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.552003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.789525 (E_RNA) where: Base-Base interactions energy: -359.111 where: short stacking energy: -184.101 Base-Backbone interact. energy: 0.136 local terms energy: -199.814573 where: bonds (distance) C4'-P energy: -47.725 bonds (distance) P-C4' energy: -38.649 flat angles C4'-P-C4' energy: -47.859 flat angles P-C4'-P energy: -24.299 tors. eta vs tors. theta energy: -41.283 Dist. restrs. and SS energy: 1.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -515.344983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.344983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.410660 (E_RNA) where: Base-Base interactions energy: -325.058 where: short stacking energy: -148.716 Base-Backbone interact. energy: -0.888 local terms energy: -190.465197 where: bonds (distance) C4'-P energy: -42.951 bonds (distance) P-C4' energy: -41.425 flat angles C4'-P-C4' energy: -41.684 flat angles P-C4'-P energy: -27.238 tors. eta vs tors. theta energy: -37.168 Dist. restrs. and SS energy: 1.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -477.752210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.752210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.389392 (E_RNA) where: Base-Base interactions energy: -290.427 where: short stacking energy: -155.628 Base-Backbone interact. energy: -1.175 local terms energy: -186.787564 where: bonds (distance) C4'-P energy: -38.490 bonds (distance) P-C4' energy: -49.970 flat angles C4'-P-C4' energy: -38.081 flat angles P-C4'-P energy: -28.758 tors. eta vs tors. theta energy: -31.488 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -463.911477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.911477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.346989 (E_RNA) where: Base-Base interactions energy: -288.010 where: short stacking energy: -140.289 Base-Backbone interact. energy: -0.909 local terms energy: -176.427225 where: bonds (distance) C4'-P energy: -36.689 bonds (distance) P-C4' energy: -38.662 flat angles C4'-P-C4' energy: -41.270 flat angles P-C4'-P energy: -28.568 tors. eta vs tors. theta energy: -31.238 Dist. restrs. and SS energy: 1.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -429.727782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.727782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.470723 (E_RNA) where: Base-Base interactions energy: -260.424 where: short stacking energy: -113.720 Base-Backbone interact. energy: -0.008 local terms energy: -170.038304 where: bonds (distance) C4'-P energy: -40.571 bonds (distance) P-C4' energy: -41.641 flat angles C4'-P-C4' energy: -38.697 flat angles P-C4'-P energy: -31.326 tors. eta vs tors. theta energy: -17.803 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -424.120142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.120142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.732132 (E_RNA) where: Base-Base interactions energy: -249.935 where: short stacking energy: -110.961 Base-Backbone interact. energy: -1.652 local terms energy: -174.145048 where: bonds (distance) C4'-P energy: -33.534 bonds (distance) P-C4' energy: -40.250 flat angles C4'-P-C4' energy: -40.294 flat angles P-C4'-P energy: -29.746 tors. eta vs tors. theta energy: -30.322 Dist. restrs. and SS energy: 1.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -680.322436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.322436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.112494 (E_RNA) where: Base-Base interactions energy: -431.490 where: short stacking energy: -224.535 Base-Backbone interact. energy: -0.261 local terms energy: -250.361586 where: bonds (distance) C4'-P energy: -50.309 bonds (distance) P-C4' energy: -49.595 flat angles C4'-P-C4' energy: -50.590 flat angles P-C4'-P energy: -35.016 tors. eta vs tors. theta energy: -64.850 Dist. restrs. and SS energy: 1.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -612.434234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.434234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.070652 (E_RNA) where: Base-Base interactions energy: -371.326 where: short stacking energy: -205.180 Base-Backbone interact. energy: -0.291 local terms energy: -241.453812 where: bonds (distance) C4'-P energy: -52.081 bonds (distance) P-C4' energy: -51.594 flat angles C4'-P-C4' energy: -48.244 flat angles P-C4'-P energy: -34.507 tors. eta vs tors. theta energy: -55.028 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -608.719635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.719635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.851889 (E_RNA) where: Base-Base interactions energy: -383.173 where: short stacking energy: -176.850 Base-Backbone interact. energy: -1.493 local terms energy: -224.185845 where: bonds (distance) C4'-P energy: -44.600 bonds (distance) P-C4' energy: -45.907 flat angles C4'-P-C4' energy: -49.389 flat angles P-C4'-P energy: -31.451 tors. eta vs tors. theta energy: -52.839 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -558.158127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.158127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.362574 (E_RNA) where: Base-Base interactions energy: -340.153 where: short stacking energy: -167.405 Base-Backbone interact. energy: 0.568 local terms energy: -218.777498 where: bonds (distance) C4'-P energy: -51.191 bonds (distance) P-C4' energy: -45.172 flat angles C4'-P-C4' energy: -49.125 flat angles P-C4'-P energy: -31.870 tors. eta vs tors. theta energy: -41.419 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -549.460125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.460125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.792785 (E_RNA) where: Base-Base interactions energy: -343.550 where: short stacking energy: -157.529 Base-Backbone interact. energy: -0.329 local terms energy: -205.913403 where: bonds (distance) C4'-P energy: -42.449 bonds (distance) P-C4' energy: -41.727 flat angles C4'-P-C4' energy: -47.493 flat angles P-C4'-P energy: -31.917 tors. eta vs tors. theta energy: -42.327 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -500.221644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.221644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.280871 (E_RNA) where: Base-Base interactions energy: -310.540 where: short stacking energy: -155.924 Base-Backbone interact. energy: -0.447 local terms energy: -189.293860 where: bonds (distance) C4'-P energy: -42.543 bonds (distance) P-C4' energy: -43.107 flat angles C4'-P-C4' energy: -48.156 flat angles P-C4'-P energy: -22.560 tors. eta vs tors. theta energy: -32.927 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -485.055784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.055784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.386410 (E_RNA) where: Base-Base interactions energy: -302.249 where: short stacking energy: -155.744 Base-Backbone interact. energy: -0.761 local terms energy: -183.376173 where: bonds (distance) C4'-P energy: -42.982 bonds (distance) P-C4' energy: -48.003 flat angles C4'-P-C4' energy: -39.486 flat angles P-C4'-P energy: -24.307 tors. eta vs tors. theta energy: -28.599 Dist. restrs. and SS energy: 1.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -447.209241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.209241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.506778 (E_RNA) where: Base-Base interactions energy: -275.061 where: short stacking energy: -119.205 Base-Backbone interact. energy: -1.279 local terms energy: -171.166886 where: bonds (distance) C4'-P energy: -40.852 bonds (distance) P-C4' energy: -40.707 flat angles C4'-P-C4' energy: -39.356 flat angles P-C4'-P energy: -32.898 tors. eta vs tors. theta energy: -17.354 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -429.155488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.155488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.476603 (E_RNA) where: Base-Base interactions energy: -258.184 where: short stacking energy: -113.326 Base-Backbone interact. energy: -1.836 local terms energy: -172.457021 where: bonds (distance) C4'-P energy: -37.900 bonds (distance) P-C4' energy: -41.792 flat angles C4'-P-C4' energy: -43.629 flat angles P-C4'-P energy: -25.467 tors. eta vs tors. theta energy: -23.670 Dist. restrs. and SS energy: 3.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -449.097938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.097938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.240316 (E_RNA) where: Base-Base interactions energy: -276.959 where: short stacking energy: -121.543 Base-Backbone interact. energy: -0.721 local terms energy: -172.560590 where: bonds (distance) C4'-P energy: -34.574 bonds (distance) P-C4' energy: -47.965 flat angles C4'-P-C4' energy: -37.153 flat angles P-C4'-P energy: -24.326 tors. eta vs tors. theta energy: -28.542 Dist. restrs. and SS energy: 1.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -700.914277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.914277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.069652 (E_RNA) where: Base-Base interactions energy: -456.285 where: short stacking energy: -214.864 Base-Backbone interact. energy: 0.664 local terms energy: -245.449004 where: bonds (distance) C4'-P energy: -47.827 bonds (distance) P-C4' energy: -49.372 flat angles C4'-P-C4' energy: -51.649 flat angles P-C4'-P energy: -29.889 tors. eta vs tors. theta energy: -66.711 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -611.501110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.501110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.732052 (E_RNA) where: Base-Base interactions energy: -380.199 where: short stacking energy: -208.067 Base-Backbone interact. energy: -0.305 local terms energy: -232.227708 where: bonds (distance) C4'-P energy: -51.708 bonds (distance) P-C4' energy: -43.382 flat angles C4'-P-C4' energy: -46.886 flat angles P-C4'-P energy: -27.562 tors. eta vs tors. theta energy: -62.689 Dist. restrs. and SS energy: 1.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -589.962024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.962024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.346778 (E_RNA) where: Base-Base interactions energy: -365.455 where: short stacking energy: -180.395 Base-Backbone interact. energy: -0.216 local terms energy: -224.676005 where: bonds (distance) C4'-P energy: -50.054 bonds (distance) P-C4' energy: -41.430 flat angles C4'-P-C4' energy: -50.821 flat angles P-C4'-P energy: -31.186 tors. eta vs tors. theta energy: -51.185 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -549.370153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.370153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.500704 (E_RNA) where: Base-Base interactions energy: -340.865 where: short stacking energy: -171.865 Base-Backbone interact. energy: -0.399 local terms energy: -209.237112 where: bonds (distance) C4'-P energy: -45.621 bonds (distance) P-C4' energy: -49.218 flat angles C4'-P-C4' energy: -44.024 flat angles P-C4'-P energy: -29.075 tors. eta vs tors. theta energy: -41.299 Dist. restrs. and SS energy: 1.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -545.212904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.212904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.533020 (E_RNA) where: Base-Base interactions energy: -342.542 where: short stacking energy: -149.430 Base-Backbone interact. energy: -0.537 local terms energy: -202.454442 where: bonds (distance) C4'-P energy: -47.226 bonds (distance) P-C4' energy: -45.630 flat angles C4'-P-C4' energy: -43.986 flat angles P-C4'-P energy: -29.312 tors. eta vs tors. theta energy: -36.300 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -494.831493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.831493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.207254 (E_RNA) where: Base-Base interactions energy: -314.113 where: short stacking energy: -139.699 Base-Backbone interact. energy: 0.489 local terms energy: -181.583631 where: bonds (distance) C4'-P energy: -37.361 bonds (distance) P-C4' energy: -50.229 flat angles C4'-P-C4' energy: -40.072 flat angles P-C4'-P energy: -24.622 tors. eta vs tors. theta energy: -29.300 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -477.902004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.902004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.282647 (E_RNA) where: Base-Base interactions energy: -283.619 where: short stacking energy: -133.975 Base-Backbone interact. energy: -0.406 local terms energy: -195.258503 where: bonds (distance) C4'-P energy: -43.273 bonds (distance) P-C4' energy: -47.757 flat angles C4'-P-C4' energy: -42.748 flat angles P-C4'-P energy: -29.160 tors. eta vs tors. theta energy: -32.321 Dist. restrs. and SS energy: 1.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -469.327560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.327560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.868515 (E_RNA) where: Base-Base interactions energy: -287.857 where: short stacking energy: -135.435 Base-Backbone interact. energy: 1.164 local terms energy: -183.175469 where: bonds (distance) C4'-P energy: -34.307 bonds (distance) P-C4' energy: -44.148 flat angles C4'-P-C4' energy: -42.220 flat angles P-C4'-P energy: -31.103 tors. eta vs tors. theta energy: -31.397 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -447.398716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.398716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.752197 (E_RNA) where: Base-Base interactions energy: -273.927 where: short stacking energy: -122.790 Base-Backbone interact. energy: 3.350 local terms energy: -177.175150 where: bonds (distance) C4'-P energy: -35.840 bonds (distance) P-C4' energy: -44.230 flat angles C4'-P-C4' energy: -45.675 flat angles P-C4'-P energy: -28.425 tors. eta vs tors. theta energy: -23.005 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -411.123517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.123517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.744762 (E_RNA) where: Base-Base interactions energy: -253.486 where: short stacking energy: -122.933 Base-Backbone interact. energy: -0.780 local terms energy: -157.478725 where: bonds (distance) C4'-P energy: -44.993 bonds (distance) P-C4' energy: -29.275 flat angles C4'-P-C4' energy: -35.241 flat angles P-C4'-P energy: -18.634 tors. eta vs tors. theta energy: -29.336 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -738.530048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.530048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.038939 (E_RNA) where: Base-Base interactions energy: -490.822 where: short stacking energy: -242.818 Base-Backbone interact. energy: -0.017 local terms energy: -248.200573 where: bonds (distance) C4'-P energy: -47.823 bonds (distance) P-C4' energy: -44.242 flat angles C4'-P-C4' energy: -51.428 flat angles P-C4'-P energy: -30.995 tors. eta vs tors. theta energy: -73.712 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -621.795733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.795733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.096027 (E_RNA) where: Base-Base interactions energy: -388.400 where: short stacking energy: -212.580 Base-Backbone interact. energy: -0.575 local terms energy: -233.120983 where: bonds (distance) C4'-P energy: -46.138 bonds (distance) P-C4' energy: -40.157 flat angles C4'-P-C4' energy: -50.379 flat angles P-C4'-P energy: -28.409 tors. eta vs tors. theta energy: -68.038 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -581.982227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.982227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.228885 (E_RNA) where: Base-Base interactions energy: -363.643 where: short stacking energy: -183.577 Base-Backbone interact. energy: 0.063 local terms energy: -218.649528 where: bonds (distance) C4'-P energy: -39.505 bonds (distance) P-C4' energy: -44.885 flat angles C4'-P-C4' energy: -48.670 flat angles P-C4'-P energy: -38.073 tors. eta vs tors. theta energy: -47.517 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -557.716492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.716492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.068544 (E_RNA) where: Base-Base interactions energy: -351.570 where: short stacking energy: -178.585 Base-Backbone interact. energy: -0.363 local terms energy: -206.135916 where: bonds (distance) C4'-P energy: -34.889 bonds (distance) P-C4' energy: -48.545 flat angles C4'-P-C4' energy: -43.845 flat angles P-C4'-P energy: -24.190 tors. eta vs tors. theta energy: -54.667 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -547.522637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.522637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.884934 (E_RNA) where: Base-Base interactions energy: -345.727 where: short stacking energy: -173.498 Base-Backbone interact. energy: -0.362 local terms energy: -201.795122 where: bonds (distance) C4'-P energy: -43.856 bonds (distance) P-C4' energy: -40.490 flat angles C4'-P-C4' energy: -52.970 flat angles P-C4'-P energy: -21.617 tors. eta vs tors. theta energy: -42.862 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -472.938249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.938249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.177515 (E_RNA) where: Base-Base interactions energy: -276.219 where: short stacking energy: -131.939 Base-Backbone interact. energy: -1.130 local terms energy: -195.828815 where: bonds (distance) C4'-P energy: -48.476 bonds (distance) P-C4' energy: -41.389 flat angles C4'-P-C4' energy: -40.527 flat angles P-C4'-P energy: -34.143 tors. eta vs tors. theta energy: -31.294 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -484.026452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.026452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.574633 (E_RNA) where: Base-Base interactions energy: -311.192 where: short stacking energy: -146.764 Base-Backbone interact. energy: 1.020 local terms energy: -174.402225 where: bonds (distance) C4'-P energy: -30.963 bonds (distance) P-C4' energy: -48.332 flat angles C4'-P-C4' energy: -36.232 flat angles P-C4'-P energy: -24.026 tors. eta vs tors. theta energy: -34.850 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -487.334790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.334790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.179982 (E_RNA) where: Base-Base interactions energy: -320.622 where: short stacking energy: -160.903 Base-Backbone interact. energy: -0.140 local terms energy: -167.417926 where: bonds (distance) C4'-P energy: -34.255 bonds (distance) P-C4' energy: -39.680 flat angles C4'-P-C4' energy: -38.510 flat angles P-C4'-P energy: -20.390 tors. eta vs tors. theta energy: -34.583 Dist. restrs. and SS energy: 0.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -437.259142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.259142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.517306 (E_RNA) where: Base-Base interactions energy: -274.747 where: short stacking energy: -140.686 Base-Backbone interact. energy: 0.507 local terms energy: -163.277334 where: bonds (distance) C4'-P energy: -36.362 bonds (distance) P-C4' energy: -37.946 flat angles C4'-P-C4' energy: -35.851 flat angles P-C4'-P energy: -25.609 tors. eta vs tors. theta energy: -27.509 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -426.819397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.819397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.473859 (E_RNA) where: Base-Base interactions energy: -264.730 where: short stacking energy: -125.197 Base-Backbone interact. energy: -0.838 local terms energy: -161.906253 where: bonds (distance) C4'-P energy: -38.728 bonds (distance) P-C4' energy: -44.570 flat angles C4'-P-C4' energy: -44.672 flat angles P-C4'-P energy: -7.690 tors. eta vs tors. theta energy: -26.246 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -722.932333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.932333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.161635 (E_RNA) where: Base-Base interactions energy: -476.703 where: short stacking energy: -233.880 Base-Backbone interact. energy: 1.102 local terms energy: -247.561348 where: bonds (distance) C4'-P energy: -46.436 bonds (distance) P-C4' energy: -53.043 flat angles C4'-P-C4' energy: -45.074 flat angles P-C4'-P energy: -34.303 tors. eta vs tors. theta energy: -68.705 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -604.664423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.664423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.229341 (E_RNA) where: Base-Base interactions energy: -375.470 where: short stacking energy: -185.073 Base-Backbone interact. energy: 3.095 local terms energy: -232.854419 where: bonds (distance) C4'-P energy: -41.967 bonds (distance) P-C4' energy: -47.099 flat angles C4'-P-C4' energy: -53.812 flat angles P-C4'-P energy: -34.719 tors. eta vs tors. theta energy: -55.257 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -595.130780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.130780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.619316 (E_RNA) where: Base-Base interactions energy: -378.347 where: short stacking energy: -179.613 Base-Backbone interact. energy: -0.759 local terms energy: -217.513359 where: bonds (distance) C4'-P energy: -31.109 bonds (distance) P-C4' energy: -53.322 flat angles C4'-P-C4' energy: -45.456 flat angles P-C4'-P energy: -36.446 tors. eta vs tors. theta energy: -51.180 Dist. restrs. and SS energy: 1.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -580.485194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.485194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.738203 (E_RNA) where: Base-Base interactions energy: -359.507 where: short stacking energy: -179.549 Base-Backbone interact. energy: 0.601 local terms energy: -221.832704 where: bonds (distance) C4'-P energy: -48.201 bonds (distance) P-C4' energy: -45.764 flat angles C4'-P-C4' energy: -43.480 flat angles P-C4'-P energy: -32.922 tors. eta vs tors. theta energy: -51.465 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -547.597090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.597090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.823394 (E_RNA) where: Base-Base interactions energy: -326.258 where: short stacking energy: -162.194 Base-Backbone interact. energy: -0.258 local terms energy: -221.308025 where: bonds (distance) C4'-P energy: -45.948 bonds (distance) P-C4' energy: -50.688 flat angles C4'-P-C4' energy: -46.073 flat angles P-C4'-P energy: -31.968 tors. eta vs tors. theta energy: -46.631 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -492.110439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.110439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.753645 (E_RNA) where: Base-Base interactions energy: -304.296 where: short stacking energy: -149.684 Base-Backbone interact. energy: -0.384 local terms energy: -188.073317 where: bonds (distance) C4'-P energy: -41.357 bonds (distance) P-C4' energy: -41.225 flat angles C4'-P-C4' energy: -45.175 flat angles P-C4'-P energy: -22.932 tors. eta vs tors. theta energy: -37.384 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -505.878524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.878524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.380017 (E_RNA) where: Base-Base interactions energy: -316.463 where: short stacking energy: -158.209 Base-Backbone interact. energy: 0.293 local terms energy: -190.210660 where: bonds (distance) C4'-P energy: -43.003 bonds (distance) P-C4' energy: -33.851 flat angles C4'-P-C4' energy: -46.183 flat angles P-C4'-P energy: -26.762 tors. eta vs tors. theta energy: -40.411 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -455.064936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.064936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.484679 (E_RNA) where: Base-Base interactions energy: -279.384 where: short stacking energy: -133.594 Base-Backbone interact. energy: -0.556 local terms energy: -175.544495 where: bonds (distance) C4'-P energy: -40.055 bonds (distance) P-C4' energy: -46.584 flat angles C4'-P-C4' energy: -37.388 flat angles P-C4'-P energy: -26.442 tors. eta vs tors. theta energy: -25.076 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -451.283592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.283592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.501314 (E_RNA) where: Base-Base interactions energy: -261.670 where: short stacking energy: -133.741 Base-Backbone interact. energy: 0.953 local terms energy: -190.784082 where: bonds (distance) C4'-P energy: -38.040 bonds (distance) P-C4' energy: -38.253 flat angles C4'-P-C4' energy: -45.403 flat angles P-C4'-P energy: -29.925 tors. eta vs tors. theta energy: -39.163 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -429.548540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.548540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.384872 (E_RNA) where: Base-Base interactions energy: -268.049 where: short stacking energy: -126.429 Base-Backbone interact. energy: -0.413 local terms energy: -161.923669 where: bonds (distance) C4'-P energy: -32.846 bonds (distance) P-C4' energy: -33.892 flat angles C4'-P-C4' energy: -44.664 flat angles P-C4'-P energy: -23.520 tors. eta vs tors. theta energy: -27.003 Dist. restrs. and SS energy: 0.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -718.811918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.811918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.309384 (E_RNA) where: Base-Base interactions energy: -475.124 where: short stacking energy: -232.988 Base-Backbone interact. energy: -0.979 local terms energy: -243.206396 where: bonds (distance) C4'-P energy: -45.730 bonds (distance) P-C4' energy: -51.041 flat angles C4'-P-C4' energy: -52.036 flat angles P-C4'-P energy: -27.929 tors. eta vs tors. theta energy: -66.470 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -610.999166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.999166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.260489 (E_RNA) where: Base-Base interactions energy: -371.436 where: short stacking energy: -198.641 Base-Backbone interact. energy: -0.769 local terms energy: -241.056219 where: bonds (distance) C4'-P energy: -43.508 bonds (distance) P-C4' energy: -53.286 flat angles C4'-P-C4' energy: -50.782 flat angles P-C4'-P energy: -33.397 tors. eta vs tors. theta energy: -60.084 Dist. restrs. and SS energy: 2.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -587.082459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.082459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.164162 (E_RNA) where: Base-Base interactions energy: -361.715 where: short stacking energy: -176.376 Base-Backbone interact. energy: -0.296 local terms energy: -226.153357 where: bonds (distance) C4'-P energy: -45.828 bonds (distance) P-C4' energy: -49.549 flat angles C4'-P-C4' energy: -46.906 flat angles P-C4'-P energy: -30.006 tors. eta vs tors. theta energy: -53.865 Dist. restrs. and SS energy: 1.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -563.305077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.305077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.960178 (E_RNA) where: Base-Base interactions energy: -355.043 where: short stacking energy: -191.595 Base-Backbone interact. energy: -1.776 local terms energy: -207.140971 where: bonds (distance) C4'-P energy: -36.479 bonds (distance) P-C4' energy: -35.669 flat angles C4'-P-C4' energy: -50.155 flat angles P-C4'-P energy: -33.887 tors. eta vs tors. theta energy: -50.951 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -561.109858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.109858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.415494 (E_RNA) where: Base-Base interactions energy: -352.414 where: short stacking energy: -163.823 Base-Backbone interact. energy: 0.294 local terms energy: -209.295736 where: bonds (distance) C4'-P energy: -46.539 bonds (distance) P-C4' energy: -35.358 flat angles C4'-P-C4' energy: -48.987 flat angles P-C4'-P energy: -32.459 tors. eta vs tors. theta energy: -45.953 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -519.648047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.648047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.851796 (E_RNA) where: Base-Base interactions energy: -318.915 where: short stacking energy: -165.464 Base-Backbone interact. energy: 1.439 local terms energy: -202.375809 where: bonds (distance) C4'-P energy: -42.781 bonds (distance) P-C4' energy: -39.305 flat angles C4'-P-C4' energy: -43.293 flat angles P-C4'-P energy: -29.017 tors. eta vs tors. theta energy: -47.980 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -535.553098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.553098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.547512 (E_RNA) where: Base-Base interactions energy: -330.835 where: short stacking energy: -166.132 Base-Backbone interact. energy: 0.284 local terms energy: -205.995894 where: bonds (distance) C4'-P energy: -42.938 bonds (distance) P-C4' energy: -42.219 flat angles C4'-P-C4' energy: -49.680 flat angles P-C4'-P energy: -27.378 tors. eta vs tors. theta energy: -43.781 Dist. restrs. and SS energy: 0.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -488.665951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.665951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.471754 (E_RNA) where: Base-Base interactions energy: -302.493 where: short stacking energy: -152.060 Base-Backbone interact. energy: -1.687 local terms energy: -185.291692 where: bonds (distance) C4'-P energy: -44.062 bonds (distance) P-C4' energy: -34.047 flat angles C4'-P-C4' energy: -46.932 flat angles P-C4'-P energy: -19.573 tors. eta vs tors. theta energy: -40.678 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -442.741706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.741706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.432655 (E_RNA) where: Base-Base interactions energy: -291.585 where: short stacking energy: -123.201 Base-Backbone interact. energy: -0.350 local terms energy: -151.497224 where: bonds (distance) C4'-P energy: -43.666 bonds (distance) P-C4' energy: -36.589 flat angles C4'-P-C4' energy: -32.711 flat angles P-C4'-P energy: -17.262 tors. eta vs tors. theta energy: -21.270 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -392.558277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.558277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.724137 (E_RNA) where: Base-Base interactions energy: -251.808 where: short stacking energy: -120.142 Base-Backbone interact. energy: -0.485 local terms energy: -140.431781 where: bonds (distance) C4'-P energy: -38.302 bonds (distance) P-C4' energy: -30.175 flat angles C4'-P-C4' energy: -33.443 flat angles P-C4'-P energy: -17.302 tors. eta vs tors. theta energy: -21.210 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -714.205028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.205028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.342262 (E_RNA) where: Base-Base interactions energy: -463.135 where: short stacking energy: -228.170 Base-Backbone interact. energy: -0.515 local terms energy: -250.691644 where: bonds (distance) C4'-P energy: -53.411 bonds (distance) P-C4' energy: -50.080 flat angles C4'-P-C4' energy: -50.028 flat angles P-C4'-P energy: -33.377 tors. eta vs tors. theta energy: -63.794 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -589.689609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.689609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.917144 (E_RNA) where: Base-Base interactions energy: -370.254 where: short stacking energy: -192.877 Base-Backbone interact. energy: 0.423 local terms energy: -221.086286 where: bonds (distance) C4'-P energy: -41.543 bonds (distance) P-C4' energy: -50.122 flat angles C4'-P-C4' energy: -52.753 flat angles P-C4'-P energy: -29.866 tors. eta vs tors. theta energy: -46.802 Dist. restrs. and SS energy: 1.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -607.471810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.471810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.878724 (E_RNA) where: Base-Base interactions energy: -370.211 where: short stacking energy: -196.861 Base-Backbone interact. energy: -0.512 local terms energy: -237.155467 where: bonds (distance) C4'-P energy: -37.791 bonds (distance) P-C4' energy: -47.448 flat angles C4'-P-C4' energy: -59.552 flat angles P-C4'-P energy: -35.546 tors. eta vs tors. theta energy: -56.819 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -580.868355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.868355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.987325 (E_RNA) where: Base-Base interactions energy: -354.851 where: short stacking energy: -192.764 Base-Backbone interact. energy: -0.625 local terms energy: -226.511293 where: bonds (distance) C4'-P energy: -48.341 bonds (distance) P-C4' energy: -48.205 flat angles C4'-P-C4' energy: -54.592 flat angles P-C4'-P energy: -24.987 tors. eta vs tors. theta energy: -50.385 Dist. restrs. and SS energy: 1.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -556.749480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.749480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.136645 (E_RNA) where: Base-Base interactions energy: -347.391 where: short stacking energy: -180.081 Base-Backbone interact. energy: -0.643 local terms energy: -209.102650 where: bonds (distance) C4'-P energy: -44.162 bonds (distance) P-C4' energy: -42.515 flat angles C4'-P-C4' energy: -41.318 flat angles P-C4'-P energy: -27.389 tors. eta vs tors. theta energy: -53.719 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -536.131397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.131397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.683572 (E_RNA) where: Base-Base interactions energy: -359.046 where: short stacking energy: -157.053 Base-Backbone interact. energy: -0.321 local terms energy: -177.317077 where: bonds (distance) C4'-P energy: -39.125 bonds (distance) P-C4' energy: -35.256 flat angles C4'-P-C4' energy: -36.179 flat angles P-C4'-P energy: -26.305 tors. eta vs tors. theta energy: -40.452 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -501.185242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.185242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.247618 (E_RNA) where: Base-Base interactions energy: -313.510 where: short stacking energy: -135.140 Base-Backbone interact. energy: 0.333 local terms energy: -190.071397 where: bonds (distance) C4'-P energy: -38.713 bonds (distance) P-C4' energy: -44.001 flat angles C4'-P-C4' energy: -45.933 flat angles P-C4'-P energy: -26.711 tors. eta vs tors. theta energy: -34.714 Dist. restrs. and SS energy: 2.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -499.516976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.516976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.991613 (E_RNA) where: Base-Base interactions energy: -316.348 where: short stacking energy: -158.748 Base-Backbone interact. energy: -0.113 local terms energy: -184.530461 where: bonds (distance) C4'-P energy: -37.476 bonds (distance) P-C4' energy: -39.136 flat angles C4'-P-C4' energy: -42.050 flat angles P-C4'-P energy: -22.968 tors. eta vs tors. theta energy: -42.900 Dist. restrs. and SS energy: 1.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -402.637435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.637435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.973432 (E_RNA) where: Base-Base interactions energy: -240.998 where: short stacking energy: -105.099 Base-Backbone interact. energy: -1.511 local terms energy: -160.464330 where: bonds (distance) C4'-P energy: -41.597 bonds (distance) P-C4' energy: -36.488 flat angles C4'-P-C4' energy: -40.927 flat angles P-C4'-P energy: -24.265 tors. eta vs tors. theta energy: -17.187 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -419.356754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.356754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.542724 (E_RNA) where: Base-Base interactions energy: -266.428 where: short stacking energy: -124.965 Base-Backbone interact. energy: -0.301 local terms energy: -152.814437 where: bonds (distance) C4'-P energy: -33.322 bonds (distance) P-C4' energy: -36.668 flat angles C4'-P-C4' energy: -40.913 flat angles P-C4'-P energy: -22.745 tors. eta vs tors. theta energy: -19.167 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -706.800710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.800710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.034185 (E_RNA) where: Base-Base interactions energy: -467.728 where: short stacking energy: -220.084 Base-Backbone interact. energy: 0.187 local terms energy: -239.492919 where: bonds (distance) C4'-P energy: -52.472 bonds (distance) P-C4' energy: -49.366 flat angles C4'-P-C4' energy: -47.699 flat angles P-C4'-P energy: -26.375 tors. eta vs tors. theta energy: -63.582 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -622.140551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.140551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.320985 (E_RNA) where: Base-Base interactions energy: -398.422 where: short stacking energy: -205.662 Base-Backbone interact. energy: -0.802 local terms energy: -223.096507 where: bonds (distance) C4'-P energy: -43.939 bonds (distance) P-C4' energy: -42.920 flat angles C4'-P-C4' energy: -48.087 flat angles P-C4'-P energy: -34.716 tors. eta vs tors. theta energy: -53.434 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -575.274164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.274164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.352089 (E_RNA) where: Base-Base interactions energy: -358.993 where: short stacking energy: -192.350 Base-Backbone interact. energy: -0.205 local terms energy: -216.153970 where: bonds (distance) C4'-P energy: -48.826 bonds (distance) P-C4' energy: -46.167 flat angles C4'-P-C4' energy: -44.993 flat angles P-C4'-P energy: -25.773 tors. eta vs tors. theta energy: -50.394 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -528.323650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.323650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.665243 (E_RNA) where: Base-Base interactions energy: -327.916 where: short stacking energy: -160.581 Base-Backbone interact. energy: -0.462 local terms energy: -200.287928 where: bonds (distance) C4'-P energy: -43.491 bonds (distance) P-C4' energy: -34.169 flat angles C4'-P-C4' energy: -46.343 flat angles P-C4'-P energy: -32.202 tors. eta vs tors. theta energy: -44.084 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -539.989237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.989237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.077601 (E_RNA) where: Base-Base interactions energy: -347.278 where: short stacking energy: -162.695 Base-Backbone interact. energy: 0.728 local terms energy: -193.528167 where: bonds (distance) C4'-P energy: -36.588 bonds (distance) P-C4' energy: -43.954 flat angles C4'-P-C4' energy: -46.131 flat angles P-C4'-P energy: -29.218 tors. eta vs tors. theta energy: -37.636 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -512.342774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.342774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.852574 (E_RNA) where: Base-Base interactions energy: -322.700 where: short stacking energy: -152.569 Base-Backbone interact. energy: -0.249 local terms energy: -189.903302 where: bonds (distance) C4'-P energy: -42.987 bonds (distance) P-C4' energy: -38.966 flat angles C4'-P-C4' energy: -41.282 flat angles P-C4'-P energy: -28.754 tors. eta vs tors. theta energy: -37.914 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -501.041064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.041064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.359791 (E_RNA) where: Base-Base interactions energy: -309.755 where: short stacking energy: -152.084 Base-Backbone interact. energy: -0.847 local terms energy: -190.757624 where: bonds (distance) C4'-P energy: -47.839 bonds (distance) P-C4' energy: -39.205 flat angles C4'-P-C4' energy: -44.344 flat angles P-C4'-P energy: -24.540 tors. eta vs tors. theta energy: -34.830 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -422.589674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.589674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.635939 (E_RNA) where: Base-Base interactions energy: -271.290 where: short stacking energy: -121.380 Base-Backbone interact. energy: -0.561 local terms energy: -150.784087 where: bonds (distance) C4'-P energy: -39.725 bonds (distance) P-C4' energy: -40.048 flat angles C4'-P-C4' energy: -36.316 flat angles P-C4'-P energy: -17.019 tors. eta vs tors. theta energy: -17.677 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -456.605932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.605932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.496275 (E_RNA) where: Base-Base interactions energy: -283.491 where: short stacking energy: -132.956 Base-Backbone interact. energy: -1.011 local terms energy: -172.993787 where: bonds (distance) C4'-P energy: -32.246 bonds (distance) P-C4' energy: -40.733 flat angles C4'-P-C4' energy: -45.876 flat angles P-C4'-P energy: -23.852 tors. eta vs tors. theta energy: -30.287 Dist. restrs. and SS energy: 0.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -407.833565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.833565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.300833 (E_RNA) where: Base-Base interactions energy: -269.670 where: short stacking energy: -111.254 Base-Backbone interact. energy: -1.436 local terms energy: -137.195273 where: bonds (distance) C4'-P energy: -32.254 bonds (distance) P-C4' energy: -30.373 flat angles C4'-P-C4' energy: -37.031 flat angles P-C4'-P energy: -28.005 tors. eta vs tors. theta energy: -9.533 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -713.439700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.439700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.819563 (E_RNA) where: Base-Base interactions energy: -465.144 where: short stacking energy: -228.659 Base-Backbone interact. energy: -0.550 local terms energy: -248.125748 where: bonds (distance) C4'-P energy: -37.454 bonds (distance) P-C4' energy: -52.178 flat angles C4'-P-C4' energy: -55.458 flat angles P-C4'-P energy: -32.745 tors. eta vs tors. theta energy: -70.291 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -655.103672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.103672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.582634 (E_RNA) where: Base-Base interactions energy: -431.058 where: short stacking energy: -211.921 Base-Backbone interact. energy: -1.061 local terms energy: -223.463552 where: bonds (distance) C4'-P energy: -46.434 bonds (distance) P-C4' energy: -45.545 flat angles C4'-P-C4' energy: -52.379 flat angles P-C4'-P energy: -18.121 tors. eta vs tors. theta energy: -60.985 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -575.007214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.007214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.647792 (E_RNA) where: Base-Base interactions energy: -358.523 where: short stacking energy: -190.672 Base-Backbone interact. energy: -2.822 local terms energy: -214.303636 where: bonds (distance) C4'-P energy: -47.195 bonds (distance) P-C4' energy: -34.069 flat angles C4'-P-C4' energy: -53.499 flat angles P-C4'-P energy: -33.596 tors. eta vs tors. theta energy: -45.945 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -539.346059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.346059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.486158 (E_RNA) where: Base-Base interactions energy: -334.695 where: short stacking energy: -171.240 Base-Backbone interact. energy: -1.508 local terms energy: -203.282683 where: bonds (distance) C4'-P energy: -36.574 bonds (distance) P-C4' energy: -48.739 flat angles C4'-P-C4' energy: -41.401 flat angles P-C4'-P energy: -32.999 tors. eta vs tors. theta energy: -43.570 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -530.632366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.632366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.569738 (E_RNA) where: Base-Base interactions energy: -326.596 where: short stacking energy: -160.757 Base-Backbone interact. energy: -1.061 local terms energy: -205.912233 where: bonds (distance) C4'-P energy: -47.245 bonds (distance) P-C4' energy: -44.831 flat angles C4'-P-C4' energy: -38.889 flat angles P-C4'-P energy: -31.350 tors. eta vs tors. theta energy: -43.597 Dist. restrs. and SS energy: 2.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -488.351606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.351606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.431606 (E_RNA) where: Base-Base interactions energy: -290.816 where: short stacking energy: -151.798 Base-Backbone interact. energy: -0.772 local terms energy: -196.843434 where: bonds (distance) C4'-P energy: -42.483 bonds (distance) P-C4' energy: -43.074 flat angles C4'-P-C4' energy: -42.860 flat angles P-C4'-P energy: -31.351 tors. eta vs tors. theta energy: -37.075 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -432.729162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.729162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.689279 (E_RNA) where: Base-Base interactions energy: -263.835 where: short stacking energy: -125.306 Base-Backbone interact. energy: -0.630 local terms energy: -169.223886 where: bonds (distance) C4'-P energy: -42.421 bonds (distance) P-C4' energy: -33.182 flat angles C4'-P-C4' energy: -44.581 flat angles P-C4'-P energy: -14.905 tors. eta vs tors. theta energy: -34.135 Dist. restrs. and SS energy: 0.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -493.387598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.387598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.701121 (E_RNA) where: Base-Base interactions energy: -304.456 where: short stacking energy: -143.332 Base-Backbone interact. energy: 5.448 local terms energy: -194.693155 where: bonds (distance) C4'-P energy: -43.009 bonds (distance) P-C4' energy: -42.920 flat angles C4'-P-C4' energy: -43.227 flat angles P-C4'-P energy: -29.567 tors. eta vs tors. theta energy: -35.971 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -428.202398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.202398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.427138 (E_RNA) where: Base-Base interactions energy: -276.728 where: short stacking energy: -129.402 Base-Backbone interact. energy: 0.511 local terms energy: -152.210832 where: bonds (distance) C4'-P energy: -27.992 bonds (distance) P-C4' energy: -39.206 flat angles C4'-P-C4' energy: -36.036 flat angles P-C4'-P energy: -28.183 tors. eta vs tors. theta energy: -20.794 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -421.677215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.677215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.383057 (E_RNA) where: Base-Base interactions energy: -263.345 where: short stacking energy: -127.768 Base-Backbone interact. energy: -0.497 local terms energy: -159.540788 where: bonds (distance) C4'-P energy: -45.477 bonds (distance) P-C4' energy: -30.854 flat angles C4'-P-C4' energy: -43.534 flat angles P-C4'-P energy: -21.830 tors. eta vs tors. theta energy: -17.845 Dist. restrs. and SS energy: 1.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -734.508638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.508638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.317662 (E_RNA) where: Base-Base interactions energy: -485.145 where: short stacking energy: -229.209 Base-Backbone interact. energy: 1.349 local terms energy: -251.521521 where: bonds (distance) C4'-P energy: -48.421 bonds (distance) P-C4' energy: -48.802 flat angles C4'-P-C4' energy: -49.698 flat angles P-C4'-P energy: -32.308 tors. eta vs tors. theta energy: -72.293 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -628.233981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.233981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.372990 (E_RNA) where: Base-Base interactions energy: -396.971 where: short stacking energy: -206.910 Base-Backbone interact. energy: -0.665 local terms energy: -230.737215 where: bonds (distance) C4'-P energy: -36.918 bonds (distance) P-C4' energy: -49.098 flat angles C4'-P-C4' energy: -45.563 flat angles P-C4'-P energy: -39.099 tors. eta vs tors. theta energy: -60.060 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -579.318556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.318556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.752133 (E_RNA) where: Base-Base interactions energy: -362.244 where: short stacking energy: -182.695 Base-Backbone interact. energy: -0.653 local terms energy: -216.854738 where: bonds (distance) C4'-P energy: -49.386 bonds (distance) P-C4' energy: -45.471 flat angles C4'-P-C4' energy: -46.816 flat angles P-C4'-P energy: -30.146 tors. eta vs tors. theta energy: -45.037 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -593.817611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.817611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.632266 (E_RNA) where: Base-Base interactions energy: -367.367 where: short stacking energy: -192.586 Base-Backbone interact. energy: -0.132 local terms energy: -227.132602 where: bonds (distance) C4'-P energy: -40.486 bonds (distance) P-C4' energy: -52.965 flat angles C4'-P-C4' energy: -47.564 flat angles P-C4'-P energy: -27.231 tors. eta vs tors. theta energy: -58.887 Dist. restrs. and SS energy: 0.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -545.879646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.879646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.596982 (E_RNA) where: Base-Base interactions energy: -343.786 where: short stacking energy: -184.464 Base-Backbone interact. energy: -1.082 local terms energy: -201.729436 where: bonds (distance) C4'-P energy: -42.231 bonds (distance) P-C4' energy: -41.142 flat angles C4'-P-C4' energy: -45.019 flat angles P-C4'-P energy: -32.428 tors. eta vs tors. theta energy: -40.909 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -492.556899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.556899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.603756 (E_RNA) where: Base-Base interactions energy: -289.963 where: short stacking energy: -143.802 Base-Backbone interact. energy: 1.227 local terms energy: -203.867843 where: bonds (distance) C4'-P energy: -45.302 bonds (distance) P-C4' energy: -43.734 flat angles C4'-P-C4' energy: -44.261 flat angles P-C4'-P energy: -26.352 tors. eta vs tors. theta energy: -44.220 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -467.606905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.606905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.030437 (E_RNA) where: Base-Base interactions energy: -290.955 where: short stacking energy: -144.621 Base-Backbone interact. energy: -1.527 local terms energy: -175.548704 where: bonds (distance) C4'-P energy: -41.023 bonds (distance) P-C4' energy: -42.643 flat angles C4'-P-C4' energy: -37.813 flat angles P-C4'-P energy: -30.509 tors. eta vs tors. theta energy: -23.560 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -450.526416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.526416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.101067 (E_RNA) where: Base-Base interactions energy: -263.184 where: short stacking energy: -121.497 Base-Backbone interact. energy: -1.740 local terms energy: -186.177459 where: bonds (distance) C4'-P energy: -44.115 bonds (distance) P-C4' energy: -43.688 flat angles C4'-P-C4' energy: -45.179 flat angles P-C4'-P energy: -29.076 tors. eta vs tors. theta energy: -24.119 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -456.858568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.858568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.090701 (E_RNA) where: Base-Base interactions energy: -278.819 where: short stacking energy: -124.312 Base-Backbone interact. energy: 0.781 local terms energy: -179.053038 where: bonds (distance) C4'-P energy: -45.399 bonds (distance) P-C4' energy: -41.222 flat angles C4'-P-C4' energy: -40.272 flat angles P-C4'-P energy: -25.108 tors. eta vs tors. theta energy: -27.052 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -454.528855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.528855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.824362 (E_RNA) where: Base-Base interactions energy: -275.031 where: short stacking energy: -131.473 Base-Backbone interact. energy: -0.742 local terms energy: -179.051677 where: bonds (distance) C4'-P energy: -45.036 bonds (distance) P-C4' energy: -32.465 flat angles C4'-P-C4' energy: -39.891 flat angles P-C4'-P energy: -35.760 tors. eta vs tors. theta energy: -25.900 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -737.195573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.195573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.770086 (E_RNA) where: Base-Base interactions energy: -492.069 where: short stacking energy: -228.362 Base-Backbone interact. energy: -0.642 local terms energy: -245.059194 where: bonds (distance) C4'-P energy: -48.079 bonds (distance) P-C4' energy: -43.908 flat angles C4'-P-C4' energy: -50.799 flat angles P-C4'-P energy: -30.577 tors. eta vs tors. theta energy: -71.695 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -635.116156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.116156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.382386 (E_RNA) where: Base-Base interactions energy: -390.241 where: short stacking energy: -200.425 Base-Backbone interact. energy: -0.216 local terms energy: -244.925002 where: bonds (distance) C4'-P energy: -46.710 bonds (distance) P-C4' energy: -47.184 flat angles C4'-P-C4' energy: -52.035 flat angles P-C4'-P energy: -38.791 tors. eta vs tors. theta energy: -60.204 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -587.267861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.267861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.055020 (E_RNA) where: Base-Base interactions energy: -356.367 where: short stacking energy: -177.906 Base-Backbone interact. energy: -0.197 local terms energy: -231.490960 where: bonds (distance) C4'-P energy: -45.175 bonds (distance) P-C4' energy: -48.543 flat angles C4'-P-C4' energy: -51.541 flat angles P-C4'-P energy: -36.888 tors. eta vs tors. theta energy: -49.344 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -571.398572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.398572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.886807 (E_RNA) where: Base-Base interactions energy: -344.708 where: short stacking energy: -179.488 Base-Backbone interact. energy: -0.194 local terms energy: -227.985614 where: bonds (distance) C4'-P energy: -38.024 bonds (distance) P-C4' energy: -47.099 flat angles C4'-P-C4' energy: -48.674 flat angles P-C4'-P energy: -36.061 tors. eta vs tors. theta energy: -58.128 Dist. restrs. and SS energy: 1.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -532.291493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.291493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.880325 (E_RNA) where: Base-Base interactions energy: -344.585 where: short stacking energy: -161.011 Base-Backbone interact. energy: -1.701 local terms energy: -186.594232 where: bonds (distance) C4'-P energy: -45.049 bonds (distance) P-C4' energy: -40.262 flat angles C4'-P-C4' energy: -32.760 flat angles P-C4'-P energy: -27.841 tors. eta vs tors. theta energy: -40.682 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -485.348928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.348928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.898855 (E_RNA) where: Base-Base interactions energy: -302.862 where: short stacking energy: -143.504 Base-Backbone interact. energy: -0.573 local terms energy: -182.463156 where: bonds (distance) C4'-P energy: -34.037 bonds (distance) P-C4' energy: -50.709 flat angles C4'-P-C4' energy: -39.172 flat angles P-C4'-P energy: -20.923 tors. eta vs tors. theta energy: -37.622 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -491.969385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.969385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.142022 (E_RNA) where: Base-Base interactions energy: -298.974 where: short stacking energy: -139.296 Base-Backbone interact. energy: -0.870 local terms energy: -192.298578 where: bonds (distance) C4'-P energy: -45.848 bonds (distance) P-C4' energy: -39.400 flat angles C4'-P-C4' energy: -50.820 flat angles P-C4'-P energy: -24.100 tors. eta vs tors. theta energy: -32.129 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -452.310052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.310052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.423754 (E_RNA) where: Base-Base interactions energy: -281.163 where: short stacking energy: -130.369 Base-Backbone interact. energy: 0.074 local terms energy: -171.334700 where: bonds (distance) C4'-P energy: -30.140 bonds (distance) P-C4' energy: -45.768 flat angles C4'-P-C4' energy: -47.008 flat angles P-C4'-P energy: -20.063 tors. eta vs tors. theta energy: -28.355 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -438.085793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.085793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.314464 (E_RNA) where: Base-Base interactions energy: -273.225 where: short stacking energy: -119.847 Base-Backbone interact. energy: 0.786 local terms energy: -165.874590 where: bonds (distance) C4'-P energy: -38.159 bonds (distance) P-C4' energy: -46.253 flat angles C4'-P-C4' energy: -31.144 flat angles P-C4'-P energy: -20.007 tors. eta vs tors. theta energy: -30.311 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -409.483050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.483050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.028210 (E_RNA) where: Base-Base interactions energy: -246.472 where: short stacking energy: -110.739 Base-Backbone interact. energy: -0.042 local terms energy: -163.513923 where: bonds (distance) C4'-P energy: -37.741 bonds (distance) P-C4' energy: -47.633 flat angles C4'-P-C4' energy: -41.814 flat angles P-C4'-P energy: -14.651 tors. eta vs tors. theta energy: -21.675 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -701.803277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.803277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.494219 (E_RNA) where: Base-Base interactions energy: -468.414 where: short stacking energy: -220.858 Base-Backbone interact. energy: -0.186 local terms energy: -233.894000 where: bonds (distance) C4'-P energy: -50.423 bonds (distance) P-C4' energy: -45.348 flat angles C4'-P-C4' energy: -43.900 flat angles P-C4'-P energy: -30.819 tors. eta vs tors. theta energy: -63.404 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -609.580329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.580329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.992174 (E_RNA) where: Base-Base interactions energy: -375.853 where: short stacking energy: -197.320 Base-Backbone interact. energy: 0.497 local terms energy: -234.635775 where: bonds (distance) C4'-P energy: -51.774 bonds (distance) P-C4' energy: -41.530 flat angles C4'-P-C4' energy: -48.142 flat angles P-C4'-P energy: -41.587 tors. eta vs tors. theta energy: -51.602 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -593.719860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.719860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.212122 (E_RNA) where: Base-Base interactions energy: -362.394 where: short stacking energy: -192.397 Base-Backbone interact. energy: -0.365 local terms energy: -231.453113 where: bonds (distance) C4'-P energy: -47.817 bonds (distance) P-C4' energy: -51.784 flat angles C4'-P-C4' energy: -39.206 flat angles P-C4'-P energy: -36.284 tors. eta vs tors. theta energy: -56.362 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -557.911962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.911962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.039776 (E_RNA) where: Base-Base interactions energy: -333.078 where: short stacking energy: -167.421 Base-Backbone interact. energy: -0.079 local terms energy: -224.882805 where: bonds (distance) C4'-P energy: -44.405 bonds (distance) P-C4' energy: -53.071 flat angles C4'-P-C4' energy: -52.196 flat angles P-C4'-P energy: -33.122 tors. eta vs tors. theta energy: -42.089 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -516.417026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.417026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.837183 (E_RNA) where: Base-Base interactions energy: -324.150 where: short stacking energy: -158.074 Base-Backbone interact. energy: 1.075 local terms energy: -195.761520 where: bonds (distance) C4'-P energy: -41.079 bonds (distance) P-C4' energy: -44.441 flat angles C4'-P-C4' energy: -42.985 flat angles P-C4'-P energy: -26.700 tors. eta vs tors. theta energy: -40.556 Dist. restrs. and SS energy: 2.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -493.529287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.529287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.307205 (E_RNA) where: Base-Base interactions energy: -299.684 where: short stacking energy: -135.308 Base-Backbone interact. energy: -0.750 local terms energy: -193.873658 where: bonds (distance) C4'-P energy: -46.187 bonds (distance) P-C4' energy: -43.637 flat angles C4'-P-C4' energy: -47.039 flat angles P-C4'-P energy: -22.345 tors. eta vs tors. theta energy: -34.666 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -480.925400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.925400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.701811 (E_RNA) where: Base-Base interactions energy: -302.993 where: short stacking energy: -154.648 Base-Backbone interact. energy: -0.503 local terms energy: -178.205438 where: bonds (distance) C4'-P energy: -39.202 bonds (distance) P-C4' energy: -32.793 flat angles C4'-P-C4' energy: -42.474 flat angles P-C4'-P energy: -29.717 tors. eta vs tors. theta energy: -34.019 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -483.298821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.298821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.767509 (E_RNA) where: Base-Base interactions energy: -296.316 where: short stacking energy: -141.308 Base-Backbone interact. energy: -0.654 local terms energy: -186.797863 where: bonds (distance) C4'-P energy: -34.565 bonds (distance) P-C4' energy: -47.764 flat angles C4'-P-C4' energy: -44.397 flat angles P-C4'-P energy: -32.352 tors. eta vs tors. theta energy: -27.719 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -431.597967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.597967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.330384 (E_RNA) where: Base-Base interactions energy: -252.623 where: short stacking energy: -112.865 Base-Backbone interact. energy: -0.801 local terms energy: -178.906066 where: bonds (distance) C4'-P energy: -39.994 bonds (distance) P-C4' energy: -45.080 flat angles C4'-P-C4' energy: -44.350 flat angles P-C4'-P energy: -25.044 tors. eta vs tors. theta energy: -24.439 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -424.122056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.122056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.629044 (E_RNA) where: Base-Base interactions energy: -257.737 where: short stacking energy: -117.954 Base-Backbone interact. energy: 2.131 local terms energy: -169.023551 where: bonds (distance) C4'-P energy: -45.662 bonds (distance) P-C4' energy: -44.889 flat angles C4'-P-C4' energy: -38.023 flat angles P-C4'-P energy: -21.128 tors. eta vs tors. theta energy: -19.322 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -731.347255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.347255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.470294 (E_RNA) where: Base-Base interactions energy: -485.676 where: short stacking energy: -230.323 Base-Backbone interact. energy: -0.348 local terms energy: -245.445494 where: bonds (distance) C4'-P energy: -43.523 bonds (distance) P-C4' energy: -49.792 flat angles C4'-P-C4' energy: -56.560 flat angles P-C4'-P energy: -27.974 tors. eta vs tors. theta energy: -67.596 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -621.822062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.822062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.037180 (E_RNA) where: Base-Base interactions energy: -381.455 where: short stacking energy: -199.298 Base-Backbone interact. energy: 0.477 local terms energy: -241.059117 where: bonds (distance) C4'-P energy: -52.831 bonds (distance) P-C4' energy: -50.352 flat angles C4'-P-C4' energy: -55.063 flat angles P-C4'-P energy: -29.969 tors. eta vs tors. theta energy: -52.844 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -608.394661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.394661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.398854 (E_RNA) where: Base-Base interactions energy: -393.574 where: short stacking energy: -193.741 Base-Backbone interact. energy: -0.949 local terms energy: -213.876003 where: bonds (distance) C4'-P energy: -43.934 bonds (distance) P-C4' energy: -43.954 flat angles C4'-P-C4' energy: -45.600 flat angles P-C4'-P energy: -30.329 tors. eta vs tors. theta energy: -50.058 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -546.423634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.423634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.319701 (E_RNA) where: Base-Base interactions energy: -327.334 where: short stacking energy: -155.383 Base-Backbone interact. energy: 0.209 local terms energy: -220.194571 where: bonds (distance) C4'-P energy: -43.650 bonds (distance) P-C4' energy: -49.415 flat angles C4'-P-C4' energy: -54.208 flat angles P-C4'-P energy: -32.136 tors. eta vs tors. theta energy: -40.786 Dist. restrs. and SS energy: 0.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -529.687718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.687718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.507525 (E_RNA) where: Base-Base interactions energy: -313.452 where: short stacking energy: -153.695 Base-Backbone interact. energy: -0.524 local terms energy: -216.531278 where: bonds (distance) C4'-P energy: -41.032 bonds (distance) P-C4' energy: -58.757 flat angles C4'-P-C4' energy: -42.849 flat angles P-C4'-P energy: -32.209 tors. eta vs tors. theta energy: -41.684 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -532.928516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.928516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.554262 (E_RNA) where: Base-Base interactions energy: -343.117 where: short stacking energy: -169.175 Base-Backbone interact. energy: 0.590 local terms energy: -191.026515 where: bonds (distance) C4'-P energy: -45.112 bonds (distance) P-C4' energy: -40.677 flat angles C4'-P-C4' energy: -39.436 flat angles P-C4'-P energy: -27.191 tors. eta vs tors. theta energy: -38.610 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -482.017201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.017201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.088158 (E_RNA) where: Base-Base interactions energy: -306.857 where: short stacking energy: -153.158 Base-Backbone interact. energy: -1.608 local terms energy: -173.622808 where: bonds (distance) C4'-P energy: -33.868 bonds (distance) P-C4' energy: -38.046 flat angles C4'-P-C4' energy: -45.431 flat angles P-C4'-P energy: -24.257 tors. eta vs tors. theta energy: -32.020 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -475.639521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.639521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.802852 (E_RNA) where: Base-Base interactions energy: -289.713 where: short stacking energy: -143.758 Base-Backbone interact. energy: 0.503 local terms energy: -186.592584 where: bonds (distance) C4'-P energy: -38.853 bonds (distance) P-C4' energy: -46.436 flat angles C4'-P-C4' energy: -44.030 flat angles P-C4'-P energy: -31.915 tors. eta vs tors. theta energy: -25.359 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -459.864219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.864219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.578905 (E_RNA) where: Base-Base interactions energy: -296.474 where: short stacking energy: -127.365 Base-Backbone interact. energy: 5.353 local terms energy: -169.458132 where: bonds (distance) C4'-P energy: -39.120 bonds (distance) P-C4' energy: -43.564 flat angles C4'-P-C4' energy: -37.833 flat angles P-C4'-P energy: -22.340 tors. eta vs tors. theta energy: -26.602 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -424.913880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.913880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.813740 (E_RNA) where: Base-Base interactions energy: -253.940 where: short stacking energy: -130.734 Base-Backbone interact. energy: 0.977 local terms energy: -172.851074 where: bonds (distance) C4'-P energy: -36.036 bonds (distance) P-C4' energy: -50.758 flat angles C4'-P-C4' energy: -34.112 flat angles P-C4'-P energy: -21.328 tors. eta vs tors. theta energy: -30.618 Dist. restrs. and SS energy: 0.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -718.167712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.167712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.371689 (E_RNA) where: Base-Base interactions energy: -470.825 where: short stacking energy: -238.363 Base-Backbone interact. energy: 1.207 local terms energy: -248.754054 where: bonds (distance) C4'-P energy: -42.169 bonds (distance) P-C4' energy: -46.906 flat angles C4'-P-C4' energy: -53.531 flat angles P-C4'-P energy: -34.179 tors. eta vs tors. theta energy: -71.970 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -622.601818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.601818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.676761 (E_RNA) where: Base-Base interactions energy: -395.243 where: short stacking energy: -212.966 Base-Backbone interact. energy: -0.426 local terms energy: -227.007788 where: bonds (distance) C4'-P energy: -43.050 bonds (distance) P-C4' energy: -50.466 flat angles C4'-P-C4' energy: -48.060 flat angles P-C4'-P energy: -28.552 tors. eta vs tors. theta energy: -56.878 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -602.901350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.901350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.352327 (E_RNA) where: Base-Base interactions energy: -371.262 where: short stacking energy: -164.777 Base-Backbone interact. energy: -1.169 local terms energy: -231.921673 where: bonds (distance) C4'-P energy: -53.051 bonds (distance) P-C4' energy: -42.802 flat angles C4'-P-C4' energy: -50.412 flat angles P-C4'-P energy: -34.052 tors. eta vs tors. theta energy: -51.605 Dist. restrs. and SS energy: 1.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -582.123571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.123571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.072454 (E_RNA) where: Base-Base interactions energy: -370.084 where: short stacking energy: -187.795 Base-Backbone interact. energy: 0.204 local terms energy: -213.192815 where: bonds (distance) C4'-P energy: -40.474 bonds (distance) P-C4' energy: -44.287 flat angles C4'-P-C4' energy: -44.659 flat angles P-C4'-P energy: -27.336 tors. eta vs tors. theta energy: -56.436 Dist. restrs. and SS energy: 0.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -545.462609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.462609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.457420 (E_RNA) where: Base-Base interactions energy: -332.150 where: short stacking energy: -164.884 Base-Backbone interact. energy: -0.455 local terms energy: -213.852328 where: bonds (distance) C4'-P energy: -46.490 bonds (distance) P-C4' energy: -42.827 flat angles C4'-P-C4' energy: -44.808 flat angles P-C4'-P energy: -34.535 tors. eta vs tors. theta energy: -45.192 Dist. restrs. and SS energy: 0.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -484.418262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.418262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.922849 (E_RNA) where: Base-Base interactions energy: -287.439 where: short stacking energy: -146.657 Base-Backbone interact. energy: 1.523 local terms energy: -199.007415 where: bonds (distance) C4'-P energy: -43.419 bonds (distance) P-C4' energy: -42.208 flat angles C4'-P-C4' energy: -44.769 flat angles P-C4'-P energy: -33.371 tors. eta vs tors. theta energy: -35.240 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -508.793104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.793104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.249245 (E_RNA) where: Base-Base interactions energy: -308.341 where: short stacking energy: -146.046 Base-Backbone interact. energy: 1.141 local terms energy: -202.049231 where: bonds (distance) C4'-P energy: -44.166 bonds (distance) P-C4' energy: -45.146 flat angles C4'-P-C4' energy: -45.571 flat angles P-C4'-P energy: -33.206 tors. eta vs tors. theta energy: -33.961 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -485.809887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.809887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.059035 (E_RNA) where: Base-Base interactions energy: -313.174 where: short stacking energy: -138.386 Base-Backbone interact. energy: -1.654 local terms energy: -171.231200 where: bonds (distance) C4'-P energy: -40.786 bonds (distance) P-C4' energy: -36.431 flat angles C4'-P-C4' energy: -41.288 flat angles P-C4'-P energy: -23.638 tors. eta vs tors. theta energy: -29.089 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -472.492289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.492289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.361908 (E_RNA) where: Base-Base interactions energy: -300.006 where: short stacking energy: -130.905 Base-Backbone interact. energy: -0.464 local terms energy: -172.892154 where: bonds (distance) C4'-P energy: -29.699 bonds (distance) P-C4' energy: -45.987 flat angles C4'-P-C4' energy: -39.455 flat angles P-C4'-P energy: -32.009 tors. eta vs tors. theta energy: -25.742 Dist. restrs. and SS energy: 0.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -410.736585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.736585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.356520 (E_RNA) where: Base-Base interactions energy: -248.145 where: short stacking energy: -109.232 Base-Backbone interact. energy: -0.591 local terms energy: -162.620219 where: bonds (distance) C4'-P energy: -43.729 bonds (distance) P-C4' energy: -38.434 flat angles C4'-P-C4' energy: -42.275 flat angles P-C4'-P energy: -18.153 tors. eta vs tors. theta energy: -20.029 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -728.542862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.542862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.903714 (E_RNA) where: Base-Base interactions energy: -479.781 where: short stacking energy: -234.524 Base-Backbone interact. energy: -1.061 local terms energy: -248.061753 where: bonds (distance) C4'-P energy: -40.575 bonds (distance) P-C4' energy: -52.183 flat angles C4'-P-C4' energy: -47.886 flat angles P-C4'-P energy: -34.514 tors. eta vs tors. theta energy: -72.905 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -600.596882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.596882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.974369 (E_RNA) where: Base-Base interactions energy: -377.389 where: short stacking energy: -178.736 Base-Backbone interact. energy: -0.347 local terms energy: -223.238417 where: bonds (distance) C4'-P energy: -41.982 bonds (distance) P-C4' energy: -44.814 flat angles C4'-P-C4' energy: -47.639 flat angles P-C4'-P energy: -38.445 tors. eta vs tors. theta energy: -50.357 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -605.401616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.401616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.918839 (E_RNA) where: Base-Base interactions energy: -382.109 where: short stacking energy: -196.955 Base-Backbone interact. energy: -0.142 local terms energy: -223.667343 where: bonds (distance) C4'-P energy: -43.871 bonds (distance) P-C4' energy: -44.701 flat angles C4'-P-C4' energy: -43.638 flat angles P-C4'-P energy: -33.402 tors. eta vs tors. theta energy: -58.055 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -548.998487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.998487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.425323 (E_RNA) where: Base-Base interactions energy: -343.343 where: short stacking energy: -170.473 Base-Backbone interact. energy: -1.217 local terms energy: -204.865721 where: bonds (distance) C4'-P energy: -37.441 bonds (distance) P-C4' energy: -43.868 flat angles C4'-P-C4' energy: -49.764 flat angles P-C4'-P energy: -28.327 tors. eta vs tors. theta energy: -45.465 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -511.488493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.488493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.972579 (E_RNA) where: Base-Base interactions energy: -324.684 where: short stacking energy: -175.836 Base-Backbone interact. energy: -0.345 local terms energy: -186.944336 where: bonds (distance) C4'-P energy: -36.687 bonds (distance) P-C4' energy: -37.747 flat angles C4'-P-C4' energy: -40.328 flat angles P-C4'-P energy: -34.354 tors. eta vs tors. theta energy: -37.829 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -491.468721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.468721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.811413 (E_RNA) where: Base-Base interactions energy: -311.701 where: short stacking energy: -158.041 Base-Backbone interact. energy: 0.131 local terms energy: -180.240671 where: bonds (distance) C4'-P energy: -32.121 bonds (distance) P-C4' energy: -37.339 flat angles C4'-P-C4' energy: -41.874 flat angles P-C4'-P energy: -28.134 tors. eta vs tors. theta energy: -40.774 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -498.430890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.430890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.599652 (E_RNA) where: Base-Base interactions energy: -303.131 where: short stacking energy: -119.053 Base-Backbone interact. energy: 1.310 local terms energy: -196.779010 where: bonds (distance) C4'-P energy: -47.417 bonds (distance) P-C4' energy: -45.005 flat angles C4'-P-C4' energy: -40.442 flat angles P-C4'-P energy: -29.770 tors. eta vs tors. theta energy: -34.146 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -457.938856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.938856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.727010 (E_RNA) where: Base-Base interactions energy: -292.678 where: short stacking energy: -142.759 Base-Backbone interact. energy: -0.441 local terms energy: -165.607433 where: bonds (distance) C4'-P energy: -42.211 bonds (distance) P-C4' energy: -31.551 flat angles C4'-P-C4' energy: -32.779 flat angles P-C4'-P energy: -32.610 tors. eta vs tors. theta energy: -26.457 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -451.793053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.793053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.246892 (E_RNA) where: Base-Base interactions energy: -272.475 where: short stacking energy: -114.766 Base-Backbone interact. energy: 1.014 local terms energy: -180.785570 where: bonds (distance) C4'-P energy: -39.714 bonds (distance) P-C4' energy: -42.874 flat angles C4'-P-C4' energy: -46.010 flat angles P-C4'-P energy: -21.684 tors. eta vs tors. theta energy: -30.505 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -423.026919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.026919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.710456 (E_RNA) where: Base-Base interactions energy: -253.439 where: short stacking energy: -119.009 Base-Backbone interact. energy: -0.244 local terms energy: -171.027129 where: bonds (distance) C4'-P energy: -43.859 bonds (distance) P-C4' energy: -39.859 flat angles C4'-P-C4' energy: -36.927 flat angles P-C4'-P energy: -26.252 tors. eta vs tors. theta energy: -24.131 Dist. restrs. and SS energy: 1.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -715.613033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.613033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.759587 (E_RNA) where: Base-Base interactions energy: -456.822 where: short stacking energy: -222.368 Base-Backbone interact. energy: 0.698 local terms energy: -259.635879 where: bonds (distance) C4'-P energy: -51.754 bonds (distance) P-C4' energy: -55.170 flat angles C4'-P-C4' energy: -52.536 flat angles P-C4'-P energy: -34.290 tors. eta vs tors. theta energy: -65.885 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -618.198033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.198033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.675231 (E_RNA) where: Base-Base interactions energy: -384.405 where: short stacking energy: -175.186 Base-Backbone interact. energy: -0.379 local terms energy: -233.890538 where: bonds (distance) C4'-P energy: -45.112 bonds (distance) P-C4' energy: -44.333 flat angles C4'-P-C4' energy: -50.506 flat angles P-C4'-P energy: -41.388 tors. eta vs tors. theta energy: -52.553 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -569.866096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.866096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.279473 (E_RNA) where: Base-Base interactions energy: -351.350 where: short stacking energy: -181.004 Base-Backbone interact. energy: -0.407 local terms energy: -218.522427 where: bonds (distance) C4'-P energy: -45.878 bonds (distance) P-C4' energy: -51.562 flat angles C4'-P-C4' energy: -50.089 flat angles P-C4'-P energy: -21.664 tors. eta vs tors. theta energy: -49.329 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -559.096691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.096691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.358525 (E_RNA) where: Base-Base interactions energy: -342.053 where: short stacking energy: -155.140 Base-Backbone interact. energy: -1.329 local terms energy: -216.976739 where: bonds (distance) C4'-P energy: -39.080 bonds (distance) P-C4' energy: -45.586 flat angles C4'-P-C4' energy: -52.715 flat angles P-C4'-P energy: -31.742 tors. eta vs tors. theta energy: -47.853 Dist. restrs. and SS energy: 1.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -504.547012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.547012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.825388 (E_RNA) where: Base-Base interactions energy: -319.904 where: short stacking energy: -162.956 Base-Backbone interact. energy: 0.498 local terms energy: -185.419112 where: bonds (distance) C4'-P energy: -39.650 bonds (distance) P-C4' energy: -39.648 flat angles C4'-P-C4' energy: -44.754 flat angles P-C4'-P energy: -23.736 tors. eta vs tors. theta energy: -37.631 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -530.049364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.049364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.226516 (E_RNA) where: Base-Base interactions energy: -331.714 where: short stacking energy: -160.285 Base-Backbone interact. energy: 5.642 local terms energy: -206.154700 where: bonds (distance) C4'-P energy: -46.802 bonds (distance) P-C4' energy: -40.183 flat angles C4'-P-C4' energy: -45.857 flat angles P-C4'-P energy: -27.151 tors. eta vs tors. theta energy: -46.161 Dist. restrs. and SS energy: 2.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -497.481121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.481121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.017136 (E_RNA) where: Base-Base interactions energy: -317.576 where: short stacking energy: -149.360 Base-Backbone interact. energy: -0.832 local terms energy: -179.608496 where: bonds (distance) C4'-P energy: -41.328 bonds (distance) P-C4' energy: -29.621 flat angles C4'-P-C4' energy: -43.328 flat angles P-C4'-P energy: -32.528 tors. eta vs tors. theta energy: -32.804 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -454.380310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.380310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.816335 (E_RNA) where: Base-Base interactions energy: -277.447 where: short stacking energy: -121.074 Base-Backbone interact. energy: -1.508 local terms energy: -175.860809 where: bonds (distance) C4'-P energy: -39.539 bonds (distance) P-C4' energy: -47.546 flat angles C4'-P-C4' energy: -47.808 flat angles P-C4'-P energy: -17.924 tors. eta vs tors. theta energy: -23.043 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -485.005669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.005669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.127823 (E_RNA) where: Base-Base interactions energy: -304.310 where: short stacking energy: -146.515 Base-Backbone interact. energy: 0.009 local terms energy: -180.826294 where: bonds (distance) C4'-P energy: -35.679 bonds (distance) P-C4' energy: -45.167 flat angles C4'-P-C4' energy: -42.682 flat angles P-C4'-P energy: -29.533 tors. eta vs tors. theta energy: -27.765 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -435.622260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.622260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.926603 (E_RNA) where: Base-Base interactions energy: -265.021 where: short stacking energy: -129.239 Base-Backbone interact. energy: -0.885 local terms energy: -170.021081 where: bonds (distance) C4'-P energy: -39.606 bonds (distance) P-C4' energy: -43.835 flat angles C4'-P-C4' energy: -32.788 flat angles P-C4'-P energy: -23.713 tors. eta vs tors. theta energy: -30.079 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -701.651453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.651453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.935450 (E_RNA) where: Base-Base interactions energy: -468.158 where: short stacking energy: -223.831 Base-Backbone interact. energy: 0.093 local terms energy: -233.869741 where: bonds (distance) C4'-P energy: -36.655 bonds (distance) P-C4' energy: -52.108 flat angles C4'-P-C4' energy: -47.264 flat angles P-C4'-P energy: -31.446 tors. eta vs tors. theta energy: -66.397 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -628.800781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.800781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.842236 (E_RNA) where: Base-Base interactions energy: -393.969 where: short stacking energy: -212.363 Base-Backbone interact. energy: -0.745 local terms energy: -235.128290 where: bonds (distance) C4'-P energy: -44.228 bonds (distance) P-C4' energy: -53.027 flat angles C4'-P-C4' energy: -44.082 flat angles P-C4'-P energy: -35.055 tors. eta vs tors. theta energy: -58.737 Dist. restrs. and SS energy: 1.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -594.950251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.950251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.726216 (E_RNA) where: Base-Base interactions energy: -371.192 where: short stacking energy: -189.057 Base-Backbone interact. energy: -0.041 local terms energy: -225.493326 where: bonds (distance) C4'-P energy: -43.836 bonds (distance) P-C4' energy: -40.989 flat angles C4'-P-C4' energy: -48.132 flat angles P-C4'-P energy: -33.445 tors. eta vs tors. theta energy: -59.091 Dist. restrs. and SS energy: 1.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -562.859466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.859466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.134930 (E_RNA) where: Base-Base interactions energy: -346.348 where: short stacking energy: -171.656 Base-Backbone interact. energy: 0.838 local terms energy: -217.624797 where: bonds (distance) C4'-P energy: -51.806 bonds (distance) P-C4' energy: -42.144 flat angles C4'-P-C4' energy: -47.746 flat angles P-C4'-P energy: -27.663 tors. eta vs tors. theta energy: -48.266 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -552.437322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.437322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.139471 (E_RNA) where: Base-Base interactions energy: -344.867 where: short stacking energy: -175.949 Base-Backbone interact. energy: -0.746 local terms energy: -207.526565 where: bonds (distance) C4'-P energy: -41.401 bonds (distance) P-C4' energy: -38.101 flat angles C4'-P-C4' energy: -44.452 flat angles P-C4'-P energy: -32.881 tors. eta vs tors. theta energy: -50.692 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -504.877591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.877591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.090891 (E_RNA) where: Base-Base interactions energy: -309.896 where: short stacking energy: -165.258 Base-Backbone interact. energy: -1.395 local terms energy: -194.799891 where: bonds (distance) C4'-P energy: -42.712 bonds (distance) P-C4' energy: -42.285 flat angles C4'-P-C4' energy: -36.375 flat angles P-C4'-P energy: -32.303 tors. eta vs tors. theta energy: -41.124 Dist. restrs. and SS energy: 1.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -495.128142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.128142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.023938 (E_RNA) where: Base-Base interactions energy: -310.356 where: short stacking energy: -137.910 Base-Backbone interact. energy: -0.994 local terms energy: -184.673788 where: bonds (distance) C4'-P energy: -38.889 bonds (distance) P-C4' energy: -36.775 flat angles C4'-P-C4' energy: -49.135 flat angles P-C4'-P energy: -32.610 tors. eta vs tors. theta energy: -27.264 Dist. restrs. and SS energy: 0.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -466.948462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.948462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.522677 (E_RNA) where: Base-Base interactions energy: -283.735 where: short stacking energy: -137.200 Base-Backbone interact. energy: -1.386 local terms energy: -182.402493 where: bonds (distance) C4'-P energy: -39.837 bonds (distance) P-C4' energy: -43.123 flat angles C4'-P-C4' energy: -41.598 flat angles P-C4'-P energy: -26.803 tors. eta vs tors. theta energy: -31.041 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -438.716192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.716192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.548156 (E_RNA) where: Base-Base interactions energy: -270.243 where: short stacking energy: -117.810 Base-Backbone interact. energy: -1.036 local terms energy: -168.269659 where: bonds (distance) C4'-P energy: -28.570 bonds (distance) P-C4' energy: -37.676 flat angles C4'-P-C4' energy: -43.195 flat angles P-C4'-P energy: -28.730 tors. eta vs tors. theta energy: -30.098 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -441.465137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.465137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.056432 (E_RNA) where: Base-Base interactions energy: -282.083 where: short stacking energy: -117.916 Base-Backbone interact. energy: -1.156 local terms energy: -158.817006 where: bonds (distance) C4'-P energy: -38.669 bonds (distance) P-C4' energy: -42.343 flat angles C4'-P-C4' energy: -37.577 flat angles P-C4'-P energy: -19.278 tors. eta vs tors. theta energy: -20.951 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -703.316449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.316449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.337737 (E_RNA) where: Base-Base interactions energy: -457.356 where: short stacking energy: -226.628 Base-Backbone interact. energy: 0.977 local terms energy: -247.958644 where: bonds (distance) C4'-P energy: -53.160 bonds (distance) P-C4' energy: -48.679 flat angles C4'-P-C4' energy: -49.809 flat angles P-C4'-P energy: -30.422 tors. eta vs tors. theta energy: -65.888 Dist. restrs. and SS energy: 1.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -601.433584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.433584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.276524 (E_RNA) where: Base-Base interactions energy: -377.794 where: short stacking energy: -199.405 Base-Backbone interact. energy: 0.389 local terms energy: -224.871891 where: bonds (distance) C4'-P energy: -37.212 bonds (distance) P-C4' energy: -44.793 flat angles C4'-P-C4' energy: -50.916 flat angles P-C4'-P energy: -32.403 tors. eta vs tors. theta energy: -59.548 Dist. restrs. and SS energy: 0.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -599.681702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.681702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.352625 (E_RNA) where: Base-Base interactions energy: -381.386 where: short stacking energy: -186.131 Base-Backbone interact. energy: -1.923 local terms energy: -217.043681 where: bonds (distance) C4'-P energy: -38.780 bonds (distance) P-C4' energy: -44.660 flat angles C4'-P-C4' energy: -43.081 flat angles P-C4'-P energy: -37.796 tors. eta vs tors. theta energy: -52.727 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -591.825395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.825395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.940382 (E_RNA) where: Base-Base interactions energy: -371.845 where: short stacking energy: -184.871 Base-Backbone interact. energy: -3.134 local terms energy: -217.961882 where: bonds (distance) C4'-P energy: -40.599 bonds (distance) P-C4' energy: -44.669 flat angles C4'-P-C4' energy: -41.698 flat angles P-C4'-P energy: -38.052 tors. eta vs tors. theta energy: -52.944 Dist. restrs. and SS energy: 1.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -501.097063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.097063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.509084 (E_RNA) where: Base-Base interactions energy: -308.115 where: short stacking energy: -155.175 Base-Backbone interact. energy: -1.079 local terms energy: -192.314846 where: bonds (distance) C4'-P energy: -28.007 bonds (distance) P-C4' energy: -49.649 flat angles C4'-P-C4' energy: -46.648 flat angles P-C4'-P energy: -28.053 tors. eta vs tors. theta energy: -39.958 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -498.109170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.109170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.645342 (E_RNA) where: Base-Base interactions energy: -308.737 where: short stacking energy: -153.629 Base-Backbone interact. energy: 0.656 local terms energy: -190.564306 where: bonds (distance) C4'-P energy: -34.670 bonds (distance) P-C4' energy: -48.610 flat angles C4'-P-C4' energy: -47.088 flat angles P-C4'-P energy: -17.125 tors. eta vs tors. theta energy: -43.072 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -509.069718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.069718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.291705 (E_RNA) where: Base-Base interactions energy: -331.948 where: short stacking energy: -147.605 Base-Backbone interact. energy: 0.217 local terms energy: -177.561585 where: bonds (distance) C4'-P energy: -32.110 bonds (distance) P-C4' energy: -49.860 flat angles C4'-P-C4' energy: -34.191 flat angles P-C4'-P energy: -26.811 tors. eta vs tors. theta energy: -34.589 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -456.574396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.574396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.435518 (E_RNA) where: Base-Base interactions energy: -277.760 where: short stacking energy: -141.010 Base-Backbone interact. energy: -0.006 local terms energy: -179.669941 where: bonds (distance) C4'-P energy: -37.139 bonds (distance) P-C4' energy: -45.875 flat angles C4'-P-C4' energy: -34.874 flat angles P-C4'-P energy: -30.423 tors. eta vs tors. theta energy: -31.360 Dist. restrs. and SS energy: 0.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -446.002039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.002039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.189723 (E_RNA) where: Base-Base interactions energy: -269.519 where: short stacking energy: -122.429 Base-Backbone interact. energy: -1.068 local terms energy: -175.603133 where: bonds (distance) C4'-P energy: -35.295 bonds (distance) P-C4' energy: -46.789 flat angles C4'-P-C4' energy: -37.316 flat angles P-C4'-P energy: -26.805 tors. eta vs tors. theta energy: -29.399 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -447.453587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.453587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.971618 (E_RNA) where: Base-Base interactions energy: -260.426 where: short stacking energy: -128.495 Base-Backbone interact. energy: -0.439 local terms energy: -187.106786 where: bonds (distance) C4'-P energy: -41.720 bonds (distance) P-C4' energy: -39.694 flat angles C4'-P-C4' energy: -43.694 flat angles P-C4'-P energy: -29.911 tors. eta vs tors. theta energy: -32.089 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -731.657099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.657099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.485715 (E_RNA) where: Base-Base interactions energy: -478.992 where: short stacking energy: -233.531 Base-Backbone interact. energy: 1.500 local terms energy: -254.993098 where: bonds (distance) C4'-P energy: -56.516 bonds (distance) P-C4' energy: -50.432 flat angles C4'-P-C4' energy: -48.612 flat angles P-C4'-P energy: -33.802 tors. eta vs tors. theta energy: -65.631 Dist. restrs. and SS energy: 0.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -608.825345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.825345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.839344 (E_RNA) where: Base-Base interactions energy: -385.802 where: short stacking energy: -208.723 Base-Backbone interact. energy: 0.606 local terms energy: -224.643531 where: bonds (distance) C4'-P energy: -44.359 bonds (distance) P-C4' energy: -42.421 flat angles C4'-P-C4' energy: -52.781 flat angles P-C4'-P energy: -26.587 tors. eta vs tors. theta energy: -58.497 Dist. restrs. and SS energy: 1.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -602.108509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.108509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.707249 (E_RNA) where: Base-Base interactions energy: -373.838 where: short stacking energy: -190.519 Base-Backbone interact. energy: -1.010 local terms energy: -227.859222 where: bonds (distance) C4'-P energy: -42.411 bonds (distance) P-C4' energy: -52.092 flat angles C4'-P-C4' energy: -50.648 flat angles P-C4'-P energy: -32.984 tors. eta vs tors. theta energy: -49.725 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -598.717324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.717324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.060713 (E_RNA) where: Base-Base interactions energy: -382.400 where: short stacking energy: -184.475 Base-Backbone interact. energy: -0.744 local terms energy: -215.916846 where: bonds (distance) C4'-P energy: -50.738 bonds (distance) P-C4' energy: -39.160 flat angles C4'-P-C4' energy: -51.525 flat angles P-C4'-P energy: -27.739 tors. eta vs tors. theta energy: -46.755 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -540.234428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.234428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.610575 (E_RNA) where: Base-Base interactions energy: -343.860 where: short stacking energy: -166.829 Base-Backbone interact. energy: -0.751 local terms energy: -195.999927 where: bonds (distance) C4'-P energy: -36.765 bonds (distance) P-C4' energy: -45.039 flat angles C4'-P-C4' energy: -40.646 flat angles P-C4'-P energy: -32.866 tors. eta vs tors. theta energy: -40.684 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -506.412560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.412560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.747920 (E_RNA) where: Base-Base interactions energy: -303.841 where: short stacking energy: -154.227 Base-Backbone interact. energy: -1.231 local terms energy: -201.675682 where: bonds (distance) C4'-P energy: -42.240 bonds (distance) P-C4' energy: -40.173 flat angles C4'-P-C4' energy: -44.907 flat angles P-C4'-P energy: -37.970 tors. eta vs tors. theta energy: -36.385 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -497.797199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.797199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.479172 (E_RNA) where: Base-Base interactions energy: -315.339 where: short stacking energy: -143.943 Base-Backbone interact. energy: 0.910 local terms energy: -184.049869 where: bonds (distance) C4'-P energy: -41.674 bonds (distance) P-C4' energy: -43.289 flat angles C4'-P-C4' energy: -35.748 flat angles P-C4'-P energy: -31.918 tors. eta vs tors. theta energy: -31.421 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -478.612718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.612718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.434887 (E_RNA) where: Base-Base interactions energy: -296.604 where: short stacking energy: -132.044 Base-Backbone interact. energy: 2.706 local terms energy: -185.536917 where: bonds (distance) C4'-P energy: -36.891 bonds (distance) P-C4' energy: -48.712 flat angles C4'-P-C4' energy: -41.831 flat angles P-C4'-P energy: -27.402 tors. eta vs tors. theta energy: -30.701 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -441.806633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.806633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.516401 (E_RNA) where: Base-Base interactions energy: -267.148 where: short stacking energy: -125.666 Base-Backbone interact. energy: -0.517 local terms energy: -174.852107 where: bonds (distance) C4'-P energy: -34.026 bonds (distance) P-C4' energy: -41.508 flat angles C4'-P-C4' energy: -43.602 flat angles P-C4'-P energy: -31.270 tors. eta vs tors. theta energy: -24.446 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -437.836198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.836198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.428013 (E_RNA) where: Base-Base interactions energy: -274.372 where: short stacking energy: -127.549 Base-Backbone interact. energy: -0.354 local terms energy: -163.702322 where: bonds (distance) C4'-P energy: -38.393 bonds (distance) P-C4' energy: -38.179 flat angles C4'-P-C4' energy: -31.534 flat angles P-C4'-P energy: -25.394 tors. eta vs tors. theta energy: -30.202 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -754.058242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.058242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.159089 (E_RNA) where: Base-Base interactions energy: -516.545 where: short stacking energy: -235.394 Base-Backbone interact. energy: -1.691 local terms energy: -235.923482 where: bonds (distance) C4'-P energy: -42.212 bonds (distance) P-C4' energy: -46.429 flat angles C4'-P-C4' energy: -45.904 flat angles P-C4'-P energy: -32.494 tors. eta vs tors. theta energy: -68.884 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -622.666431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.666431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.490268 (E_RNA) where: Base-Base interactions energy: -382.105 where: short stacking energy: -192.445 Base-Backbone interact. energy: -0.461 local terms energy: -240.924799 where: bonds (distance) C4'-P energy: -46.636 bonds (distance) P-C4' energy: -53.257 flat angles C4'-P-C4' energy: -50.144 flat angles P-C4'-P energy: -30.954 tors. eta vs tors. theta energy: -59.933 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -583.839012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.839012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.466071 (E_RNA) where: Base-Base interactions energy: -359.140 where: short stacking energy: -162.213 Base-Backbone interact. energy: -0.357 local terms energy: -225.969094 where: bonds (distance) C4'-P energy: -45.541 bonds (distance) P-C4' energy: -48.394 flat angles C4'-P-C4' energy: -50.943 flat angles P-C4'-P energy: -38.143 tors. eta vs tors. theta energy: -42.948 Dist. restrs. and SS energy: 1.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -568.883446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.883446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.917283 (E_RNA) where: Base-Base interactions energy: -355.076 where: short stacking energy: -183.427 Base-Backbone interact. energy: -0.986 local terms energy: -213.855351 where: bonds (distance) C4'-P energy: -42.793 bonds (distance) P-C4' energy: -39.617 flat angles C4'-P-C4' energy: -52.539 flat angles P-C4'-P energy: -27.601 tors. eta vs tors. theta energy: -51.306 Dist. restrs. and SS energy: 1.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -568.988219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.988219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.068726 (E_RNA) where: Base-Base interactions energy: -350.702 where: short stacking energy: -184.598 Base-Backbone interact. energy: 1.652 local terms energy: -223.017811 where: bonds (distance) C4'-P energy: -46.692 bonds (distance) P-C4' energy: -45.484 flat angles C4'-P-C4' energy: -48.436 flat angles P-C4'-P energy: -31.143 tors. eta vs tors. theta energy: -51.263 Dist. restrs. and SS energy: 3.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -517.413459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.413459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.111859 (E_RNA) where: Base-Base interactions energy: -331.831 where: short stacking energy: -164.601 Base-Backbone interact. energy: -0.151 local terms energy: -186.129965 where: bonds (distance) C4'-P energy: -39.085 bonds (distance) P-C4' energy: -40.628 flat angles C4'-P-C4' energy: -39.574 flat angles P-C4'-P energy: -25.640 tors. eta vs tors. theta energy: -41.202 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -479.338760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.338760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.515731 (E_RNA) where: Base-Base interactions energy: -275.535 where: short stacking energy: -143.027 Base-Backbone interact. energy: -0.850 local terms energy: -203.130735 where: bonds (distance) C4'-P energy: -49.816 bonds (distance) P-C4' energy: -44.776 flat angles C4'-P-C4' energy: -44.241 flat angles P-C4'-P energy: -29.389 tors. eta vs tors. theta energy: -34.907 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -489.623097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.623097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.983431 (E_RNA) where: Base-Base interactions energy: -300.523 where: short stacking energy: -136.105 Base-Backbone interact. energy: 1.086 local terms energy: -190.545863 where: bonds (distance) C4'-P energy: -41.254 bonds (distance) P-C4' energy: -44.917 flat angles C4'-P-C4' energy: -47.462 flat angles P-C4'-P energy: -22.474 tors. eta vs tors. theta energy: -34.439 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -448.984562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.984562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.159587 (E_RNA) where: Base-Base interactions energy: -263.494 where: short stacking energy: -119.516 Base-Backbone interact. energy: -1.432 local terms energy: -185.234044 where: bonds (distance) C4'-P energy: -37.060 bonds (distance) P-C4' energy: -41.510 flat angles C4'-P-C4' energy: -50.699 flat angles P-C4'-P energy: -30.690 tors. eta vs tors. theta energy: -25.275 Dist. restrs. and SS energy: 1.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -441.323531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.323531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.766273 (E_RNA) where: Base-Base interactions energy: -274.211 where: short stacking energy: -128.863 Base-Backbone interact. energy: -0.885 local terms energy: -166.670265 where: bonds (distance) C4'-P energy: -34.132 bonds (distance) P-C4' energy: -46.445 flat angles C4'-P-C4' energy: -44.616 flat angles P-C4'-P energy: -20.578 tors. eta vs tors. theta energy: -20.899 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -727.662785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.662785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.889275 (E_RNA) where: Base-Base interactions energy: -484.801 where: short stacking energy: -226.259 Base-Backbone interact. energy: -0.462 local terms energy: -242.626848 where: bonds (distance) C4'-P energy: -46.033 bonds (distance) P-C4' energy: -48.321 flat angles C4'-P-C4' energy: -53.384 flat angles P-C4'-P energy: -31.684 tors. eta vs tors. theta energy: -63.204 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -597.711884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.711884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.910359 (E_RNA) where: Base-Base interactions energy: -369.061 where: short stacking energy: -196.349 Base-Backbone interact. energy: -1.450 local terms energy: -227.399591 where: bonds (distance) C4'-P energy: -50.237 bonds (distance) P-C4' energy: -45.238 flat angles C4'-P-C4' energy: -48.321 flat angles P-C4'-P energy: -31.221 tors. eta vs tors. theta energy: -52.383 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -590.837919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.837919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.473367 (E_RNA) where: Base-Base interactions energy: -353.055 where: short stacking energy: -182.467 Base-Backbone interact. energy: -0.800 local terms energy: -237.619001 where: bonds (distance) C4'-P energy: -47.153 bonds (distance) P-C4' energy: -50.340 flat angles C4'-P-C4' energy: -54.775 flat angles P-C4'-P energy: -35.295 tors. eta vs tors. theta energy: -50.055 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -557.937661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.937661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.989933 (E_RNA) where: Base-Base interactions energy: -364.546 where: short stacking energy: -172.071 Base-Backbone interact. energy: 0.961 local terms energy: -194.405310 where: bonds (distance) C4'-P energy: -37.395 bonds (distance) P-C4' energy: -41.668 flat angles C4'-P-C4' energy: -48.723 flat angles P-C4'-P energy: -23.121 tors. eta vs tors. theta energy: -43.497 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -521.474648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.474648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.540535 (E_RNA) where: Base-Base interactions energy: -316.559 where: short stacking energy: -147.567 Base-Backbone interact. energy: 0.426 local terms energy: -205.407425 where: bonds (distance) C4'-P energy: -40.212 bonds (distance) P-C4' energy: -47.189 flat angles C4'-P-C4' energy: -45.748 flat angles P-C4'-P energy: -28.885 tors. eta vs tors. theta energy: -43.373 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -535.792220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.792220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.345074 (E_RNA) where: Base-Base interactions energy: -343.303 where: short stacking energy: -158.835 Base-Backbone interact. energy: 0.260 local terms energy: -193.301923 where: bonds (distance) C4'-P energy: -36.477 bonds (distance) P-C4' energy: -42.252 flat angles C4'-P-C4' energy: -44.581 flat angles P-C4'-P energy: -24.820 tors. eta vs tors. theta energy: -45.172 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -481.800162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.800162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.473273 (E_RNA) where: Base-Base interactions energy: -285.909 where: short stacking energy: -135.435 Base-Backbone interact. energy: -0.318 local terms energy: -196.246612 where: bonds (distance) C4'-P energy: -41.389 bonds (distance) P-C4' energy: -50.771 flat angles C4'-P-C4' energy: -36.466 flat angles P-C4'-P energy: -27.336 tors. eta vs tors. theta energy: -40.286 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -459.082206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.082206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.475129 (E_RNA) where: Base-Base interactions energy: -295.420 where: short stacking energy: -132.730 Base-Backbone interact. energy: -0.684 local terms energy: -163.370769 where: bonds (distance) C4'-P energy: -36.856 bonds (distance) P-C4' energy: -29.427 flat angles C4'-P-C4' energy: -43.699 flat angles P-C4'-P energy: -22.451 tors. eta vs tors. theta energy: -30.938 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -430.576811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.576811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.611763 (E_RNA) where: Base-Base interactions energy: -259.819 where: short stacking energy: -111.498 Base-Backbone interact. energy: 1.838 local terms energy: -173.630497 where: bonds (distance) C4'-P energy: -39.858 bonds (distance) P-C4' energy: -34.143 flat angles C4'-P-C4' energy: -44.401 flat angles P-C4'-P energy: -28.226 tors. eta vs tors. theta energy: -27.002 Dist. restrs. and SS energy: 1.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -408.990695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.990695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.647955 (E_RNA) where: Base-Base interactions energy: -259.041 where: short stacking energy: -121.325 Base-Backbone interact. energy: -1.045 local terms energy: -149.562241 where: bonds (distance) C4'-P energy: -40.487 bonds (distance) P-C4' energy: -38.655 flat angles C4'-P-C4' energy: -35.092 flat angles P-C4'-P energy: -20.107 tors. eta vs tors. theta energy: -15.222 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -722.727987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.727987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.947213 (E_RNA) where: Base-Base interactions energy: -476.194 where: short stacking energy: -219.590 Base-Backbone interact. energy: 0.653 local terms energy: -247.406635 where: bonds (distance) C4'-P energy: -42.311 bonds (distance) P-C4' energy: -46.569 flat angles C4'-P-C4' energy: -53.498 flat angles P-C4'-P energy: -37.181 tors. eta vs tors. theta energy: -67.847 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -632.580984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.580984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.283549 (E_RNA) where: Base-Base interactions energy: -404.079 where: short stacking energy: -201.862 Base-Backbone interact. energy: -2.306 local terms energy: -226.897881 where: bonds (distance) C4'-P energy: -44.393 bonds (distance) P-C4' energy: -46.877 flat angles C4'-P-C4' energy: -50.559 flat angles P-C4'-P energy: -33.202 tors. eta vs tors. theta energy: -51.867 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -593.090874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.090874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.799600 (E_RNA) where: Base-Base interactions energy: -366.553 where: short stacking energy: -185.214 Base-Backbone interact. energy: -0.227 local terms energy: -227.020387 where: bonds (distance) C4'-P energy: -40.792 bonds (distance) P-C4' energy: -49.606 flat angles C4'-P-C4' energy: -51.650 flat angles P-C4'-P energy: -33.187 tors. eta vs tors. theta energy: -51.785 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -564.064379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.064379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.301978 (E_RNA) where: Base-Base interactions energy: -349.978 where: short stacking energy: -185.316 Base-Backbone interact. energy: -0.392 local terms energy: -213.932354 where: bonds (distance) C4'-P energy: -42.007 bonds (distance) P-C4' energy: -49.624 flat angles C4'-P-C4' energy: -39.062 flat angles P-C4'-P energy: -33.344 tors. eta vs tors. theta energy: -49.895 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -544.266714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.266714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.977454 (E_RNA) where: Base-Base interactions energy: -349.263 where: short stacking energy: -160.569 Base-Backbone interact. energy: 0.970 local terms energy: -196.684944 where: bonds (distance) C4'-P energy: -46.446 bonds (distance) P-C4' energy: -39.544 flat angles C4'-P-C4' energy: -43.946 flat angles P-C4'-P energy: -25.644 tors. eta vs tors. theta energy: -41.106 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -515.668046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.668046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.260029 (E_RNA) where: Base-Base interactions energy: -315.511 where: short stacking energy: -150.998 Base-Backbone interact. energy: 2.131 local terms energy: -202.880511 where: bonds (distance) C4'-P energy: -38.279 bonds (distance) P-C4' energy: -46.742 flat angles C4'-P-C4' energy: -40.894 flat angles P-C4'-P energy: -27.591 tors. eta vs tors. theta energy: -49.374 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -508.678889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.678889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.053728 (E_RNA) where: Base-Base interactions energy: -327.848 where: short stacking energy: -149.097 Base-Backbone interact. energy: -0.361 local terms energy: -180.844622 where: bonds (distance) C4'-P energy: -47.218 bonds (distance) P-C4' energy: -33.875 flat angles C4'-P-C4' energy: -38.913 flat angles P-C4'-P energy: -26.458 tors. eta vs tors. theta energy: -34.381 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -483.724332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.724332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.969391 (E_RNA) where: Base-Base interactions energy: -304.942 where: short stacking energy: -154.899 Base-Backbone interact. energy: -0.077 local terms energy: -178.949938 where: bonds (distance) C4'-P energy: -29.979 bonds (distance) P-C4' energy: -42.242 flat angles C4'-P-C4' energy: -38.487 flat angles P-C4'-P energy: -29.518 tors. eta vs tors. theta energy: -38.723 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -446.006981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.006981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.039036 (E_RNA) where: Base-Base interactions energy: -280.291 where: short stacking energy: -119.379 Base-Backbone interact. energy: 0.110 local terms energy: -167.857233 where: bonds (distance) C4'-P energy: -34.819 bonds (distance) P-C4' energy: -33.368 flat angles C4'-P-C4' energy: -38.351 flat angles P-C4'-P energy: -27.151 tors. eta vs tors. theta energy: -34.168 Dist. restrs. and SS energy: 2.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -424.507288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.507288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.975499 (E_RNA) where: Base-Base interactions energy: -264.659 where: short stacking energy: -129.219 Base-Backbone interact. energy: 1.753 local terms energy: -162.069303 where: bonds (distance) C4'-P energy: -34.481 bonds (distance) P-C4' energy: -32.059 flat angles C4'-P-C4' energy: -38.698 flat angles P-C4'-P energy: -26.069 tors. eta vs tors. theta energy: -30.762 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -717.510699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.510699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.730953 (E_RNA) where: Base-Base interactions energy: -486.788 where: short stacking energy: -220.723 Base-Backbone interact. energy: -0.445 local terms energy: -230.497337 where: bonds (distance) C4'-P energy: -44.840 bonds (distance) P-C4' energy: -54.031 flat angles C4'-P-C4' energy: -44.922 flat angles P-C4'-P energy: -28.456 tors. eta vs tors. theta energy: -58.248 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -619.278449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.278449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.421153 (E_RNA) where: Base-Base interactions energy: -388.594 where: short stacking energy: -185.386 Base-Backbone interact. energy: -1.977 local terms energy: -228.850873 where: bonds (distance) C4'-P energy: -49.673 bonds (distance) P-C4' energy: -52.109 flat angles C4'-P-C4' energy: -50.829 flat angles P-C4'-P energy: -26.795 tors. eta vs tors. theta energy: -49.445 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -596.884123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.884123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.241473 (E_RNA) where: Base-Base interactions energy: -367.588 where: short stacking energy: -197.737 Base-Backbone interact. energy: -0.155 local terms energy: -229.499179 where: bonds (distance) C4'-P energy: -39.697 bonds (distance) P-C4' energy: -44.972 flat angles C4'-P-C4' energy: -52.843 flat angles P-C4'-P energy: -35.216 tors. eta vs tors. theta energy: -56.770 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -546.365896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.365896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.977270 (E_RNA) where: Base-Base interactions energy: -326.219 where: short stacking energy: -156.902 Base-Backbone interact. energy: -1.011 local terms energy: -219.746550 where: bonds (distance) C4'-P energy: -49.388 bonds (distance) P-C4' energy: -44.057 flat angles C4'-P-C4' energy: -47.652 flat angles P-C4'-P energy: -34.718 tors. eta vs tors. theta energy: -43.931 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -553.072742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.072742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.326996 (E_RNA) where: Base-Base interactions energy: -338.358 where: short stacking energy: -173.934 Base-Backbone interact. energy: -0.368 local terms energy: -214.600594 where: bonds (distance) C4'-P energy: -39.514 bonds (distance) P-C4' energy: -47.006 flat angles C4'-P-C4' energy: -48.018 flat angles P-C4'-P energy: -34.453 tors. eta vs tors. theta energy: -45.610 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -513.449456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.449456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.744831 (E_RNA) where: Base-Base interactions energy: -297.907 where: short stacking energy: -145.619 Base-Backbone interact. energy: -0.300 local terms energy: -215.538554 where: bonds (distance) C4'-P energy: -46.481 bonds (distance) P-C4' energy: -48.972 flat angles C4'-P-C4' energy: -48.511 flat angles P-C4'-P energy: -32.650 tors. eta vs tors. theta energy: -38.924 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -481.679965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.679965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.052368 (E_RNA) where: Base-Base interactions energy: -294.026 where: short stacking energy: -141.846 Base-Backbone interact. energy: -0.294 local terms energy: -187.732207 where: bonds (distance) C4'-P energy: -40.385 bonds (distance) P-C4' energy: -40.676 flat angles C4'-P-C4' energy: -43.826 flat angles P-C4'-P energy: -29.396 tors. eta vs tors. theta energy: -33.449 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -456.942376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.942376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.393772 (E_RNA) where: Base-Base interactions energy: -277.143 where: short stacking energy: -143.158 Base-Backbone interact. energy: -0.397 local terms energy: -179.854310 where: bonds (distance) C4'-P energy: -42.579 bonds (distance) P-C4' energy: -44.808 flat angles C4'-P-C4' energy: -37.097 flat angles P-C4'-P energy: -23.458 tors. eta vs tors. theta energy: -31.912 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -442.948306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.948306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.097891 (E_RNA) where: Base-Base interactions energy: -263.088 where: short stacking energy: -114.631 Base-Backbone interact. energy: -0.659 local terms energy: -180.351644 where: bonds (distance) C4'-P energy: -37.230 bonds (distance) P-C4' energy: -52.368 flat angles C4'-P-C4' energy: -47.077 flat angles P-C4'-P energy: -16.870 tors. eta vs tors. theta energy: -26.807 Dist. restrs. and SS energy: 1.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -426.124935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.124935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.445836 (E_RNA) where: Base-Base interactions energy: -262.395 where: short stacking energy: -116.145 Base-Backbone interact. energy: 0.589 local terms energy: -164.640167 where: bonds (distance) C4'-P energy: -41.440 bonds (distance) P-C4' energy: -36.565 flat angles C4'-P-C4' energy: -36.514 flat angles P-C4'-P energy: -22.514 tors. eta vs tors. theta energy: -27.608 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -741.667366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.667366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.238203 (E_RNA) where: Base-Base interactions energy: -490.685 where: short stacking energy: -245.016 Base-Backbone interact. energy: 1.407 local terms energy: -252.960563 where: bonds (distance) C4'-P energy: -47.711 bonds (distance) P-C4' energy: -42.385 flat angles C4'-P-C4' energy: -47.766 flat angles P-C4'-P energy: -38.930 tors. eta vs tors. theta energy: -76.168 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -633.817376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.817376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.905127 (E_RNA) where: Base-Base interactions energy: -395.059 where: short stacking energy: -214.934 Base-Backbone interact. energy: -0.094 local terms energy: -239.752058 where: bonds (distance) C4'-P energy: -41.013 bonds (distance) P-C4' energy: -51.352 flat angles C4'-P-C4' energy: -50.062 flat angles P-C4'-P energy: -32.151 tors. eta vs tors. theta energy: -65.174 Dist. restrs. and SS energy: 1.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -639.698064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.698064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.109611 (E_RNA) where: Base-Base interactions energy: -407.642 where: short stacking energy: -193.013 Base-Backbone interact. energy: -0.229 local terms energy: -232.238723 where: bonds (distance) C4'-P energy: -37.449 bonds (distance) P-C4' energy: -47.628 flat angles C4'-P-C4' energy: -52.030 flat angles P-C4'-P energy: -34.377 tors. eta vs tors. theta energy: -60.754 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -542.194021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.194021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.976051 (E_RNA) where: Base-Base interactions energy: -343.569 where: short stacking energy: -172.727 Base-Backbone interact. energy: -0.626 local terms energy: -198.780572 where: bonds (distance) C4'-P energy: -32.708 bonds (distance) P-C4' energy: -35.618 flat angles C4'-P-C4' energy: -43.967 flat angles P-C4'-P energy: -38.030 tors. eta vs tors. theta energy: -48.458 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -527.329342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.329342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.578784 (E_RNA) where: Base-Base interactions energy: -324.565 where: short stacking energy: -147.211 Base-Backbone interact. energy: -0.629 local terms energy: -202.384932 where: bonds (distance) C4'-P energy: -38.958 bonds (distance) P-C4' energy: -48.435 flat angles C4'-P-C4' energy: -49.745 flat angles P-C4'-P energy: -27.282 tors. eta vs tors. theta energy: -37.964 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -502.218875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.218875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.449205 (E_RNA) where: Base-Base interactions energy: -313.264 where: short stacking energy: -147.833 Base-Backbone interact. energy: 0.653 local terms energy: -189.837972 where: bonds (distance) C4'-P energy: -45.514 bonds (distance) P-C4' energy: -43.531 flat angles C4'-P-C4' energy: -30.373 flat angles P-C4'-P energy: -28.462 tors. eta vs tors. theta energy: -41.957 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -495.137884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.137884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.861570 (E_RNA) where: Base-Base interactions energy: -314.064 where: short stacking energy: -138.584 Base-Backbone interact. energy: -1.141 local terms energy: -180.656961 where: bonds (distance) C4'-P energy: -40.887 bonds (distance) P-C4' energy: -38.149 flat angles C4'-P-C4' energy: -38.493 flat angles P-C4'-P energy: -30.664 tors. eta vs tors. theta energy: -32.465 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -478.413394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.413394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.347410 (E_RNA) where: Base-Base interactions energy: -298.444 where: short stacking energy: -147.370 Base-Backbone interact. energy: -1.098 local terms energy: -179.805456 where: bonds (distance) C4'-P energy: -37.198 bonds (distance) P-C4' energy: -47.862 flat angles C4'-P-C4' energy: -32.135 flat angles P-C4'-P energy: -18.359 tors. eta vs tors. theta energy: -44.251 Dist. restrs. and SS energy: 0.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -438.116732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.116732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.293129 (E_RNA) where: Base-Base interactions energy: -275.156 where: short stacking energy: -126.849 Base-Backbone interact. energy: -1.320 local terms energy: -162.816920 where: bonds (distance) C4'-P energy: -39.136 bonds (distance) P-C4' energy: -39.726 flat angles C4'-P-C4' energy: -39.671 flat angles P-C4'-P energy: -27.702 tors. eta vs tors. theta energy: -16.582 Dist. restrs. and SS energy: 1.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -449.965541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.965541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.345800 (E_RNA) where: Base-Base interactions energy: -282.784 where: short stacking energy: -134.893 Base-Backbone interact. energy: -0.591 local terms energy: -166.970784 where: bonds (distance) C4'-P energy: -38.041 bonds (distance) P-C4' energy: -39.006 flat angles C4'-P-C4' energy: -32.893 flat angles P-C4'-P energy: -24.684 tors. eta vs tors. theta energy: -32.346 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -754.202104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.202104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.886986 (E_RNA) where: Base-Base interactions energy: -502.118 where: short stacking energy: -244.879 Base-Backbone interact. energy: -0.179 local terms energy: -252.589306 where: bonds (distance) C4'-P energy: -44.214 bonds (distance) P-C4' energy: -47.895 flat angles C4'-P-C4' energy: -50.716 flat angles P-C4'-P energy: -34.165 tors. eta vs tors. theta energy: -75.599 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -611.746895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.746895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.153918 (E_RNA) where: Base-Base interactions energy: -383.601 where: short stacking energy: -199.562 Base-Backbone interact. energy: -0.810 local terms energy: -227.743403 where: bonds (distance) C4'-P energy: -40.815 bonds (distance) P-C4' energy: -48.378 flat angles C4'-P-C4' energy: -51.445 flat angles P-C4'-P energy: -37.021 tors. eta vs tors. theta energy: -50.084 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -630.022789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.022789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.367502 (E_RNA) where: Base-Base interactions energy: -395.473 where: short stacking energy: -182.472 Base-Backbone interact. energy: -0.779 local terms energy: -234.115013 where: bonds (distance) C4'-P energy: -46.980 bonds (distance) P-C4' energy: -49.953 flat angles C4'-P-C4' energy: -45.080 flat angles P-C4'-P energy: -37.789 tors. eta vs tors. theta energy: -54.314 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -567.373033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.373033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.542649 (E_RNA) where: Base-Base interactions energy: -350.299 where: short stacking energy: -170.929 Base-Backbone interact. energy: -0.769 local terms energy: -216.474934 where: bonds (distance) C4'-P energy: -44.887 bonds (distance) P-C4' energy: -49.376 flat angles C4'-P-C4' energy: -49.921 flat angles P-C4'-P energy: -32.057 tors. eta vs tors. theta energy: -40.234 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -545.897002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.897002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.329247 (E_RNA) where: Base-Base interactions energy: -342.367 where: short stacking energy: -174.019 Base-Backbone interact. energy: -0.523 local terms energy: -203.438799 where: bonds (distance) C4'-P energy: -41.388 bonds (distance) P-C4' energy: -41.401 flat angles C4'-P-C4' energy: -46.776 flat angles P-C4'-P energy: -27.187 tors. eta vs tors. theta energy: -46.688 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -484.724143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.724143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.852126 (E_RNA) where: Base-Base interactions energy: -294.768 where: short stacking energy: -147.626 Base-Backbone interact. energy: -0.467 local terms energy: -189.617607 where: bonds (distance) C4'-P energy: -43.560 bonds (distance) P-C4' energy: -43.514 flat angles C4'-P-C4' energy: -48.979 flat angles P-C4'-P energy: -25.408 tors. eta vs tors. theta energy: -28.156 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -485.001541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.001541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.225733 (E_RNA) where: Base-Base interactions energy: -302.868 where: short stacking energy: -143.286 Base-Backbone interact. energy: 0.153 local terms energy: -182.510925 where: bonds (distance) C4'-P energy: -33.022 bonds (distance) P-C4' energy: -48.038 flat angles C4'-P-C4' energy: -37.384 flat angles P-C4'-P energy: -26.488 tors. eta vs tors. theta energy: -37.579 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -463.005212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.005212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.117543 (E_RNA) where: Base-Base interactions energy: -305.360 where: short stacking energy: -136.959 Base-Backbone interact. energy: -0.481 local terms energy: -157.276356 where: bonds (distance) C4'-P energy: -39.494 bonds (distance) P-C4' energy: -42.413 flat angles C4'-P-C4' energy: -33.819 flat angles P-C4'-P energy: -13.931 tors. eta vs tors. theta energy: -27.619 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -440.730739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.730739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.388321 (E_RNA) where: Base-Base interactions energy: -261.804 where: short stacking energy: -110.049 Base-Backbone interact. energy: -0.490 local terms energy: -179.094553 where: bonds (distance) C4'-P energy: -40.348 bonds (distance) P-C4' energy: -41.796 flat angles C4'-P-C4' energy: -46.190 flat angles P-C4'-P energy: -28.909 tors. eta vs tors. theta energy: -21.851 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -418.580745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.580745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.940125 (E_RNA) where: Base-Base interactions energy: -278.780 where: short stacking energy: -131.728 Base-Backbone interact. energy: -0.161 local terms energy: -139.998830 where: bonds (distance) C4'-P energy: -32.956 bonds (distance) P-C4' energy: -23.362 flat angles C4'-P-C4' energy: -35.659 flat angles P-C4'-P energy: -27.295 tors. eta vs tors. theta energy: -20.727 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -741.818015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.818015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.863218 (E_RNA) where: Base-Base interactions energy: -480.860 where: short stacking energy: -227.477 Base-Backbone interact. energy: -0.606 local terms energy: -261.396738 where: bonds (distance) C4'-P energy: -46.179 bonds (distance) P-C4' energy: -46.176 flat angles C4'-P-C4' energy: -56.598 flat angles P-C4'-P energy: -36.811 tors. eta vs tors. theta energy: -75.633 Dist. restrs. and SS energy: 1.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -604.540789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.540789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.011104 (E_RNA) where: Base-Base interactions energy: -375.782 where: short stacking energy: -189.813 Base-Backbone interact. energy: -0.235 local terms energy: -228.993736 where: bonds (distance) C4'-P energy: -49.942 bonds (distance) P-C4' energy: -46.589 flat angles C4'-P-C4' energy: -44.526 flat angles P-C4'-P energy: -34.084 tors. eta vs tors. theta energy: -53.852 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -638.096599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.096599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.666217 (E_RNA) where: Base-Base interactions energy: -408.320 where: short stacking energy: -197.524 Base-Backbone interact. energy: -0.979 local terms energy: -229.368105 where: bonds (distance) C4'-P energy: -46.234 bonds (distance) P-C4' energy: -47.212 flat angles C4'-P-C4' energy: -46.333 flat angles P-C4'-P energy: -28.034 tors. eta vs tors. theta energy: -61.555 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -571.290689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.290689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.820244 (E_RNA) where: Base-Base interactions energy: -357.494 where: short stacking energy: -194.653 Base-Backbone interact. energy: -1.044 local terms energy: -213.281450 where: bonds (distance) C4'-P energy: -45.984 bonds (distance) P-C4' energy: -47.322 flat angles C4'-P-C4' energy: -43.210 flat angles P-C4'-P energy: -18.686 tors. eta vs tors. theta energy: -58.080 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -515.351793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.351793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.241535 (E_RNA) where: Base-Base interactions energy: -316.268 where: short stacking energy: -157.656 Base-Backbone interact. energy: 2.201 local terms energy: -202.175257 where: bonds (distance) C4'-P energy: -45.743 bonds (distance) P-C4' energy: -48.054 flat angles C4'-P-C4' energy: -40.749 flat angles P-C4'-P energy: -28.871 tors. eta vs tors. theta energy: -38.759 Dist. restrs. and SS energy: 0.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -489.425514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.425514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.265195 (E_RNA) where: Base-Base interactions energy: -302.570 where: short stacking energy: -149.170 Base-Backbone interact. energy: 0.015 local terms energy: -187.710941 where: bonds (distance) C4'-P energy: -39.237 bonds (distance) P-C4' energy: -38.614 flat angles C4'-P-C4' energy: -39.293 flat angles P-C4'-P energy: -28.022 tors. eta vs tors. theta energy: -42.545 Dist. restrs. and SS energy: 0.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -469.615799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.615799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.944599 (E_RNA) where: Base-Base interactions energy: -286.094 where: short stacking energy: -139.760 Base-Backbone interact. energy: -1.964 local terms energy: -182.886278 where: bonds (distance) C4'-P energy: -40.873 bonds (distance) P-C4' energy: -40.066 flat angles C4'-P-C4' energy: -36.128 flat angles P-C4'-P energy: -34.444 tors. eta vs tors. theta energy: -31.375 Dist. restrs. and SS energy: 1.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -497.459442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.459442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.489496 (E_RNA) where: Base-Base interactions energy: -303.532 where: short stacking energy: -150.921 Base-Backbone interact. energy: 0.503 local terms energy: -195.460966 where: bonds (distance) C4'-P energy: -42.657 bonds (distance) P-C4' energy: -43.972 flat angles C4'-P-C4' energy: -47.379 flat angles P-C4'-P energy: -33.582 tors. eta vs tors. theta energy: -27.871 Dist. restrs. and SS energy: 1.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -421.480633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.480633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.945140 (E_RNA) where: Base-Base interactions energy: -246.009 where: short stacking energy: -116.598 Base-Backbone interact. energy: 1.551 local terms energy: -178.487501 where: bonds (distance) C4'-P energy: -41.907 bonds (distance) P-C4' energy: -47.738 flat angles C4'-P-C4' energy: -38.801 flat angles P-C4'-P energy: -25.630 tors. eta vs tors. theta energy: -24.411 Dist. restrs. and SS energy: 1.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -423.729542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.729542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.317602 (E_RNA) where: Base-Base interactions energy: -262.940 where: short stacking energy: -111.573 Base-Backbone interact. energy: -0.560 local terms energy: -160.817786 where: bonds (distance) C4'-P energy: -35.098 bonds (distance) P-C4' energy: -42.919 flat angles C4'-P-C4' energy: -42.181 flat angles P-C4'-P energy: -21.507 tors. eta vs tors. theta energy: -19.113 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -729.247105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.247105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.600412 (E_RNA) where: Base-Base interactions energy: -469.014 where: short stacking energy: -246.506 Base-Backbone interact. energy: 0.313 local terms energy: -261.899251 where: bonds (distance) C4'-P energy: -47.104 bonds (distance) P-C4' energy: -51.906 flat angles C4'-P-C4' energy: -54.026 flat angles P-C4'-P energy: -31.384 tors. eta vs tors. theta energy: -77.480 Dist. restrs. and SS energy: 1.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -597.069365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.069365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.109551 (E_RNA) where: Base-Base interactions energy: -374.517 where: short stacking energy: -194.624 Base-Backbone interact. energy: 0.865 local terms energy: -223.457797 where: bonds (distance) C4'-P energy: -45.528 bonds (distance) P-C4' energy: -51.008 flat angles C4'-P-C4' energy: -51.193 flat angles P-C4'-P energy: -28.129 tors. eta vs tors. theta energy: -47.600 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -655.360352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.360352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.978430 (E_RNA) where: Base-Base interactions energy: -425.649 where: short stacking energy: -202.003 Base-Backbone interact. energy: -1.249 local terms energy: -229.080994 where: bonds (distance) C4'-P energy: -39.684 bonds (distance) P-C4' energy: -36.300 flat angles C4'-P-C4' energy: -49.972 flat angles P-C4'-P energy: -40.620 tors. eta vs tors. theta energy: -62.505 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -566.217582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.217582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.356103 (E_RNA) where: Base-Base interactions energy: -352.971 where: short stacking energy: -181.132 Base-Backbone interact. energy: 0.659 local terms energy: -214.044689 where: bonds (distance) C4'-P energy: -44.344 bonds (distance) P-C4' energy: -34.476 flat angles C4'-P-C4' energy: -46.144 flat angles P-C4'-P energy: -33.334 tors. eta vs tors. theta energy: -55.747 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -531.377221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.377221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.859330 (E_RNA) where: Base-Base interactions energy: -322.566 where: short stacking energy: -164.923 Base-Backbone interact. energy: -0.551 local terms energy: -208.742696 where: bonds (distance) C4'-P energy: -34.566 bonds (distance) P-C4' energy: -44.859 flat angles C4'-P-C4' energy: -43.793 flat angles P-C4'-P energy: -34.763 tors. eta vs tors. theta energy: -50.762 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -506.224486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.224486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.276143 (E_RNA) where: Base-Base interactions energy: -316.841 where: short stacking energy: -138.904 Base-Backbone interact. energy: -0.470 local terms energy: -188.965401 where: bonds (distance) C4'-P energy: -41.697 bonds (distance) P-C4' energy: -36.641 flat angles C4'-P-C4' energy: -44.529 flat angles P-C4'-P energy: -29.819 tors. eta vs tors. theta energy: -36.280 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -472.640409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.640409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.763828 (E_RNA) where: Base-Base interactions energy: -295.176 where: short stacking energy: -136.091 Base-Backbone interact. energy: -0.193 local terms energy: -177.394711 where: bonds (distance) C4'-P energy: -34.455 bonds (distance) P-C4' energy: -36.881 flat angles C4'-P-C4' energy: -36.721 flat angles P-C4'-P energy: -35.257 tors. eta vs tors. theta energy: -34.081 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -463.271803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.271803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.272289 (E_RNA) where: Base-Base interactions energy: -284.105 where: short stacking energy: -120.409 Base-Backbone interact. energy: 0.925 local terms energy: -181.092815 where: bonds (distance) C4'-P energy: -43.898 bonds (distance) P-C4' energy: -40.568 flat angles C4'-P-C4' energy: -40.534 flat angles P-C4'-P energy: -27.106 tors. eta vs tors. theta energy: -28.987 Dist. restrs. and SS energy: 1.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -434.414621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.414621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.170646 (E_RNA) where: Base-Base interactions energy: -264.528 where: short stacking energy: -138.441 Base-Backbone interact. energy: -1.013 local terms energy: -169.629531 where: bonds (distance) C4'-P energy: -31.263 bonds (distance) P-C4' energy: -37.687 flat angles C4'-P-C4' energy: -48.089 flat angles P-C4'-P energy: -24.810 tors. eta vs tors. theta energy: -27.781 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -437.811584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.811584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.952752 (E_RNA) where: Base-Base interactions energy: -283.940 where: short stacking energy: -118.864 Base-Backbone interact. energy: 0.237 local terms energy: -154.250216 where: bonds (distance) C4'-P energy: -37.754 bonds (distance) P-C4' energy: -33.825 flat angles C4'-P-C4' energy: -32.089 flat angles P-C4'-P energy: -21.115 tors. eta vs tors. theta energy: -29.467 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -746.344802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.344802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.194617 (E_RNA) where: Base-Base interactions energy: -511.048 where: short stacking energy: -224.922 Base-Backbone interact. energy: -0.021 local terms energy: -236.125581 where: bonds (distance) C4'-P energy: -45.256 bonds (distance) P-C4' energy: -44.090 flat angles C4'-P-C4' energy: -46.258 flat angles P-C4'-P energy: -33.327 tors. eta vs tors. theta energy: -67.195 Dist. restrs. and SS energy: 0.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -674.115661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.115661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.556724 (E_RNA) where: Base-Base interactions energy: -432.218 where: short stacking energy: -210.385 Base-Backbone interact. energy: -0.941 local terms energy: -241.397367 where: bonds (distance) C4'-P energy: -48.328 bonds (distance) P-C4' energy: -45.742 flat angles C4'-P-C4' energy: -53.206 flat angles P-C4'-P energy: -34.024 tors. eta vs tors. theta energy: -60.098 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -601.510068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.510068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.117525 (E_RNA) where: Base-Base interactions energy: -379.376 where: short stacking energy: -184.769 Base-Backbone interact. energy: -0.597 local terms energy: -222.144120 where: bonds (distance) C4'-P energy: -47.644 bonds (distance) P-C4' energy: -36.558 flat angles C4'-P-C4' energy: -50.017 flat angles P-C4'-P energy: -35.295 tors. eta vs tors. theta energy: -52.630 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -573.175367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.175367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.657712 (E_RNA) where: Base-Base interactions energy: -352.266 where: short stacking energy: -180.603 Base-Backbone interact. energy: -0.768 local terms energy: -220.624603 where: bonds (distance) C4'-P energy: -38.857 bonds (distance) P-C4' energy: -43.786 flat angles C4'-P-C4' energy: -54.139 flat angles P-C4'-P energy: -36.003 tors. eta vs tors. theta energy: -47.839 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -520.388220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.388220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.982346 (E_RNA) where: Base-Base interactions energy: -340.952 where: short stacking energy: -178.463 Base-Backbone interact. energy: -0.696 local terms energy: -179.334995 where: bonds (distance) C4'-P energy: -33.211 bonds (distance) P-C4' energy: -45.659 flat angles C4'-P-C4' energy: -39.763 flat angles P-C4'-P energy: -16.904 tors. eta vs tors. theta energy: -43.798 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -511.095021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.095021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.008511 (E_RNA) where: Base-Base interactions energy: -322.912 where: short stacking energy: -152.787 Base-Backbone interact. energy: -1.521 local terms energy: -187.575846 where: bonds (distance) C4'-P energy: -35.910 bonds (distance) P-C4' energy: -43.992 flat angles C4'-P-C4' energy: -46.644 flat angles P-C4'-P energy: -26.714 tors. eta vs tors. theta energy: -34.315 Dist. restrs. and SS energy: 0.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -492.845867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.845867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.093497 (E_RNA) where: Base-Base interactions energy: -307.689 where: short stacking energy: -147.570 Base-Backbone interact. energy: -0.807 local terms energy: -185.597569 where: bonds (distance) C4'-P energy: -37.399 bonds (distance) P-C4' energy: -42.582 flat angles C4'-P-C4' energy: -48.123 flat angles P-C4'-P energy: -25.852 tors. eta vs tors. theta energy: -31.642 Dist. restrs. and SS energy: 1.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -486.493373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.493373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.626616 (E_RNA) where: Base-Base interactions energy: -318.518 where: short stacking energy: -153.911 Base-Backbone interact. energy: -0.167 local terms energy: -167.941738 where: bonds (distance) C4'-P energy: -40.484 bonds (distance) P-C4' energy: -31.389 flat angles C4'-P-C4' energy: -42.187 flat angles P-C4'-P energy: -22.317 tors. eta vs tors. theta energy: -31.564 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -449.087177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.087177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.182149 (E_RNA) where: Base-Base interactions energy: -302.477 where: short stacking energy: -128.457 Base-Backbone interact. energy: -2.100 local terms energy: -145.605378 where: bonds (distance) C4'-P energy: -32.419 bonds (distance) P-C4' energy: -30.812 flat angles C4'-P-C4' energy: -41.304 flat angles P-C4'-P energy: -20.631 tors. eta vs tors. theta energy: -20.439 Dist. restrs. and SS energy: 1.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -446.305446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.305446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.216342 (E_RNA) where: Base-Base interactions energy: -279.659 where: short stacking energy: -124.903 Base-Backbone interact. energy: -0.745 local terms energy: -167.813077 where: bonds (distance) C4'-P energy: -37.844 bonds (distance) P-C4' energy: -34.828 flat angles C4'-P-C4' energy: -42.355 flat angles P-C4'-P energy: -19.892 tors. eta vs tors. theta energy: -32.893 Dist. restrs. and SS energy: 1.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -750.646256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.646256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.064371 (E_RNA) where: Base-Base interactions energy: -488.435 where: short stacking energy: -233.418 Base-Backbone interact. energy: -1.042 local terms energy: -261.587687 where: bonds (distance) C4'-P energy: -53.362 bonds (distance) P-C4' energy: -47.596 flat angles C4'-P-C4' energy: -56.025 flat angles P-C4'-P energy: -33.786 tors. eta vs tors. theta energy: -70.818 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -674.667867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.667867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.202881 (E_RNA) where: Base-Base interactions energy: -429.535 where: short stacking energy: -199.841 Base-Backbone interact. energy: -1.501 local terms energy: -244.167103 where: bonds (distance) C4'-P energy: -52.567 bonds (distance) P-C4' energy: -48.624 flat angles C4'-P-C4' energy: -43.830 flat angles P-C4'-P energy: -36.554 tors. eta vs tors. theta energy: -62.592 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -598.141083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.141083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.391819 (E_RNA) where: Base-Base interactions energy: -371.034 where: short stacking energy: -202.182 Base-Backbone interact. energy: -1.086 local terms energy: -226.272072 where: bonds (distance) C4'-P energy: -39.921 bonds (distance) P-C4' energy: -47.822 flat angles C4'-P-C4' energy: -45.357 flat angles P-C4'-P energy: -36.284 tors. eta vs tors. theta energy: -56.888 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -558.275412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.275412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.573294 (E_RNA) where: Base-Base interactions energy: -357.149 where: short stacking energy: -183.535 Base-Backbone interact. energy: -1.210 local terms energy: -200.213939 where: bonds (distance) C4'-P energy: -45.282 bonds (distance) P-C4' energy: -31.978 flat angles C4'-P-C4' energy: -47.912 flat angles P-C4'-P energy: -28.264 tors. eta vs tors. theta energy: -46.778 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -563.230308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.230308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.790264 (E_RNA) where: Base-Base interactions energy: -351.393 where: short stacking energy: -181.960 Base-Backbone interact. energy: -0.838 local terms energy: -212.559183 where: bonds (distance) C4'-P energy: -34.707 bonds (distance) P-C4' energy: -44.878 flat angles C4'-P-C4' energy: -51.629 flat angles P-C4'-P energy: -31.658 tors. eta vs tors. theta energy: -49.688 Dist. restrs. and SS energy: 1.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -524.306250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.306250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.999217 (E_RNA) where: Base-Base interactions energy: -331.769 where: short stacking energy: -150.612 Base-Backbone interact. energy: -1.489 local terms energy: -191.741318 where: bonds (distance) C4'-P energy: -33.346 bonds (distance) P-C4' energy: -45.537 flat angles C4'-P-C4' energy: -40.232 flat angles P-C4'-P energy: -27.954 tors. eta vs tors. theta energy: -44.672 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -509.666437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.666437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.423383 (E_RNA) where: Base-Base interactions energy: -297.811 where: short stacking energy: -149.028 Base-Backbone interact. energy: -1.896 local terms energy: -210.716133 where: bonds (distance) C4'-P energy: -46.791 bonds (distance) P-C4' energy: -50.487 flat angles C4'-P-C4' energy: -43.942 flat angles P-C4'-P energy: -31.241 tors. eta vs tors. theta energy: -38.256 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -462.530911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.530911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.623613 (E_RNA) where: Base-Base interactions energy: -283.801 where: short stacking energy: -130.201 Base-Backbone interact. energy: -0.368 local terms energy: -178.454863 where: bonds (distance) C4'-P energy: -34.729 bonds (distance) P-C4' energy: -41.005 flat angles C4'-P-C4' energy: -39.984 flat angles P-C4'-P energy: -27.987 tors. eta vs tors. theta energy: -34.750 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -452.545897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.545897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.509145 (E_RNA) where: Base-Base interactions energy: -274.038 where: short stacking energy: -125.151 Base-Backbone interact. energy: -0.228 local terms energy: -179.243316 where: bonds (distance) C4'-P energy: -43.358 bonds (distance) P-C4' energy: -39.135 flat angles C4'-P-C4' energy: -41.836 flat angles P-C4'-P energy: -31.202 tors. eta vs tors. theta energy: -23.713 Dist. restrs. and SS energy: 0.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -425.274435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.274435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.948120 (E_RNA) where: Base-Base interactions energy: -283.132 where: short stacking energy: -123.332 Base-Backbone interact. energy: -0.567 local terms energy: -142.249284 where: bonds (distance) C4'-P energy: -37.814 bonds (distance) P-C4' energy: -25.171 flat angles C4'-P-C4' energy: -35.469 flat angles P-C4'-P energy: -24.725 tors. eta vs tors. theta energy: -19.070 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -724.350189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.350189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.575275 (E_RNA) where: Base-Base interactions energy: -476.931 where: short stacking energy: -226.611 Base-Backbone interact. energy: -0.220 local terms energy: -248.424184 where: bonds (distance) C4'-P energy: -42.852 bonds (distance) P-C4' energy: -45.961 flat angles C4'-P-C4' energy: -54.456 flat angles P-C4'-P energy: -38.409 tors. eta vs tors. theta energy: -66.746 Dist. restrs. and SS energy: 1.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -664.694920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.694920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.548576 (E_RNA) where: Base-Base interactions energy: -427.794 where: short stacking energy: -204.446 Base-Backbone interact. energy: -1.265 local terms energy: -236.489216 where: bonds (distance) C4'-P energy: -49.933 bonds (distance) P-C4' energy: -41.452 flat angles C4'-P-C4' energy: -49.766 flat angles P-C4'-P energy: -32.647 tors. eta vs tors. theta energy: -62.692 Dist. restrs. and SS energy: 0.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -603.959922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.959922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.322053 (E_RNA) where: Base-Base interactions energy: -382.448 where: short stacking energy: -185.394 Base-Backbone interact. energy: 0.079 local terms energy: -221.952370 where: bonds (distance) C4'-P energy: -39.893 bonds (distance) P-C4' energy: -51.895 flat angles C4'-P-C4' energy: -52.296 flat angles P-C4'-P energy: -28.318 tors. eta vs tors. theta energy: -49.551 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -568.562934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.562934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.142030 (E_RNA) where: Base-Base interactions energy: -361.145 where: short stacking energy: -166.311 Base-Backbone interact. energy: -1.013 local terms energy: -206.983419 where: bonds (distance) C4'-P energy: -50.243 bonds (distance) P-C4' energy: -40.837 flat angles C4'-P-C4' energy: -45.233 flat angles P-C4'-P energy: -29.485 tors. eta vs tors. theta energy: -41.186 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -556.722111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.722111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.556349 (E_RNA) where: Base-Base interactions energy: -347.020 where: short stacking energy: -170.617 Base-Backbone interact. energy: -0.495 local terms energy: -211.040910 where: bonds (distance) C4'-P energy: -46.600 bonds (distance) P-C4' energy: -41.917 flat angles C4'-P-C4' energy: -46.564 flat angles P-C4'-P energy: -23.933 tors. eta vs tors. theta energy: -52.027 Dist. restrs. and SS energy: 1.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -528.212536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.212536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.471367 (E_RNA) where: Base-Base interactions energy: -341.741 where: short stacking energy: -163.921 Base-Backbone interact. energy: -0.632 local terms energy: -187.097819 where: bonds (distance) C4'-P energy: -40.493 bonds (distance) P-C4' energy: -41.671 flat angles C4'-P-C4' energy: -35.726 flat angles P-C4'-P energy: -29.444 tors. eta vs tors. theta energy: -39.765 Dist. restrs. and SS energy: 1.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -473.359018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.359018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.497769 (E_RNA) where: Base-Base interactions energy: -280.901 where: short stacking energy: -143.160 Base-Backbone interact. energy: -0.445 local terms energy: -193.152079 where: bonds (distance) C4'-P energy: -46.628 bonds (distance) P-C4' energy: -43.595 flat angles C4'-P-C4' energy: -40.494 flat angles P-C4'-P energy: -26.818 tors. eta vs tors. theta energy: -35.616 Dist. restrs. and SS energy: 1.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -468.261047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.261047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.498172 (E_RNA) where: Base-Base interactions energy: -302.397 where: short stacking energy: -146.082 Base-Backbone interact. energy: -0.438 local terms energy: -165.663246 where: bonds (distance) C4'-P energy: -41.139 bonds (distance) P-C4' energy: -36.124 flat angles C4'-P-C4' energy: -31.921 flat angles P-C4'-P energy: -29.112 tors. eta vs tors. theta energy: -27.368 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -442.097522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.097522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.028707 (E_RNA) where: Base-Base interactions energy: -279.921 where: short stacking energy: -142.008 Base-Backbone interact. energy: -1.038 local terms energy: -162.069965 where: bonds (distance) C4'-P energy: -30.550 bonds (distance) P-C4' energy: -35.698 flat angles C4'-P-C4' energy: -39.389 flat angles P-C4'-P energy: -27.441 tors. eta vs tors. theta energy: -28.992 Dist. restrs. and SS energy: 0.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -436.391720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.391720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.718539 (E_RNA) where: Base-Base interactions energy: -273.019 where: short stacking energy: -115.986 Base-Backbone interact. energy: -0.128 local terms energy: -163.571767 where: bonds (distance) C4'-P energy: -37.747 bonds (distance) P-C4' energy: -39.618 flat angles C4'-P-C4' energy: -31.926 flat angles P-C4'-P energy: -36.629 tors. eta vs tors. theta energy: -17.650 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -733.177581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.177581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.561505 (E_RNA) where: Base-Base interactions energy: -492.772 where: short stacking energy: -237.861 Base-Backbone interact. energy: -0.506 local terms energy: -240.283456 where: bonds (distance) C4'-P energy: -43.997 bonds (distance) P-C4' energy: -43.837 flat angles C4'-P-C4' energy: -45.709 flat angles P-C4'-P energy: -32.583 tors. eta vs tors. theta energy: -74.157 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -670.600275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.600275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.075002 (E_RNA) where: Base-Base interactions energy: -422.767 where: short stacking energy: -203.177 Base-Backbone interact. energy: -1.595 local terms energy: -246.713297 where: bonds (distance) C4'-P energy: -44.776 bonds (distance) P-C4' energy: -45.391 flat angles C4'-P-C4' energy: -51.352 flat angles P-C4'-P energy: -41.018 tors. eta vs tors. theta energy: -64.177 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -639.245357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.245357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.771541 (E_RNA) where: Base-Base interactions energy: -400.926 where: short stacking energy: -199.061 Base-Backbone interact. energy: -1.396 local terms energy: -237.449411 where: bonds (distance) C4'-P energy: -43.769 bonds (distance) P-C4' energy: -48.811 flat angles C4'-P-C4' energy: -43.660 flat angles P-C4'-P energy: -33.904 tors. eta vs tors. theta energy: -67.306 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -582.675153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.675153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.089069 (E_RNA) where: Base-Base interactions energy: -358.963 where: short stacking energy: -175.407 Base-Backbone interact. energy: 0.148 local terms energy: -224.274360 where: bonds (distance) C4'-P energy: -49.542 bonds (distance) P-C4' energy: -48.413 flat angles C4'-P-C4' energy: -39.793 flat angles P-C4'-P energy: -32.594 tors. eta vs tors. theta energy: -53.933 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -538.975778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.975778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.386852 (E_RNA) where: Base-Base interactions energy: -324.153 where: short stacking energy: -157.446 Base-Backbone interact. energy: -0.032 local terms energy: -215.201714 where: bonds (distance) C4'-P energy: -47.672 bonds (distance) P-C4' energy: -50.297 flat angles C4'-P-C4' energy: -47.334 flat angles P-C4'-P energy: -29.897 tors. eta vs tors. theta energy: -40.002 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -509.216184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.216184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.174737 (E_RNA) where: Base-Base interactions energy: -295.425 where: short stacking energy: -146.201 Base-Backbone interact. energy: -1.403 local terms energy: -213.346994 where: bonds (distance) C4'-P energy: -51.171 bonds (distance) P-C4' energy: -52.018 flat angles C4'-P-C4' energy: -43.503 flat angles P-C4'-P energy: -24.828 tors. eta vs tors. theta energy: -41.827 Dist. restrs. and SS energy: 0.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -483.232956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.232956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.274202 (E_RNA) where: Base-Base interactions energy: -298.120 where: short stacking energy: -137.576 Base-Backbone interact. energy: -0.042 local terms energy: -186.112621 where: bonds (distance) C4'-P energy: -41.624 bonds (distance) P-C4' energy: -28.146 flat angles C4'-P-C4' energy: -41.663 flat angles P-C4'-P energy: -39.185 tors. eta vs tors. theta energy: -35.494 Dist. restrs. and SS energy: 1.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -489.616723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.616723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.785413 (E_RNA) where: Base-Base interactions energy: -309.311 where: short stacking energy: -159.547 Base-Backbone interact. energy: -0.220 local terms energy: -180.254497 where: bonds (distance) C4'-P energy: -43.179 bonds (distance) P-C4' energy: -28.604 flat angles C4'-P-C4' energy: -35.454 flat angles P-C4'-P energy: -34.058 tors. eta vs tors. theta energy: -38.960 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -425.485123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.485123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.784669 (E_RNA) where: Base-Base interactions energy: -277.321 where: short stacking energy: -123.016 Base-Backbone interact. energy: 0.406 local terms energy: -148.870151 where: bonds (distance) C4'-P energy: -42.776 bonds (distance) P-C4' energy: -42.277 flat angles C4'-P-C4' energy: -25.336 flat angles P-C4'-P energy: -20.241 tors. eta vs tors. theta energy: -18.241 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -426.166610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.166610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.047285 (E_RNA) where: Base-Base interactions energy: -264.725 where: short stacking energy: -126.455 Base-Backbone interact. energy: -0.321 local terms energy: -162.001938 where: bonds (distance) C4'-P energy: -36.392 bonds (distance) P-C4' energy: -38.322 flat angles C4'-P-C4' energy: -35.783 flat angles P-C4'-P energy: -23.333 tors. eta vs tors. theta energy: -28.171 Dist. restrs. and SS energy: 0.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -741.436922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.436922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.155693 (E_RNA) where: Base-Base interactions energy: -495.010 where: short stacking energy: -244.669 Base-Backbone interact. energy: -0.506 local terms energy: -246.639718 where: bonds (distance) C4'-P energy: -48.731 bonds (distance) P-C4' energy: -43.883 flat angles C4'-P-C4' energy: -53.349 flat angles P-C4'-P energy: -31.816 tors. eta vs tors. theta energy: -68.861 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -637.799784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.799784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.930954 (E_RNA) where: Base-Base interactions energy: -404.354 where: short stacking energy: -205.884 Base-Backbone interact. energy: -0.976 local terms energy: -232.601372 where: bonds (distance) C4'-P energy: -52.956 bonds (distance) P-C4' energy: -43.880 flat angles C4'-P-C4' energy: -40.112 flat angles P-C4'-P energy: -37.475 tors. eta vs tors. theta energy: -58.177 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -643.850094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.850094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.561083 (E_RNA) where: Base-Base interactions energy: -413.940 where: short stacking energy: -193.194 Base-Backbone interact. energy: 1.085 local terms energy: -231.706479 where: bonds (distance) C4'-P energy: -43.389 bonds (distance) P-C4' energy: -43.831 flat angles C4'-P-C4' energy: -50.533 flat angles P-C4'-P energy: -29.015 tors. eta vs tors. theta energy: -64.939 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -564.196506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.196506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.740563 (E_RNA) where: Base-Base interactions energy: -358.053 where: short stacking energy: -190.369 Base-Backbone interact. energy: 0.655 local terms energy: -207.342639 where: bonds (distance) C4'-P energy: -36.479 bonds (distance) P-C4' energy: -44.130 flat angles C4'-P-C4' energy: -50.038 flat angles P-C4'-P energy: -28.975 tors. eta vs tors. theta energy: -47.720 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -539.327720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.327720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.846571 (E_RNA) where: Base-Base interactions energy: -351.726 where: short stacking energy: -170.369 Base-Backbone interact. energy: 3.531 local terms energy: -191.650973 where: bonds (distance) C4'-P energy: -39.322 bonds (distance) P-C4' energy: -37.909 flat angles C4'-P-C4' energy: -46.986 flat angles P-C4'-P energy: -25.265 tors. eta vs tors. theta energy: -42.169 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -519.813823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.813823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.161825 (E_RNA) where: Base-Base interactions energy: -322.153 where: short stacking energy: -160.329 Base-Backbone interact. energy: -0.297 local terms energy: -197.712528 where: bonds (distance) C4'-P energy: -42.710 bonds (distance) P-C4' energy: -43.516 flat angles C4'-P-C4' energy: -47.381 flat angles P-C4'-P energy: -24.251 tors. eta vs tors. theta energy: -39.855 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -479.304094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.304094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.657189 (E_RNA) where: Base-Base interactions energy: -295.831 where: short stacking energy: -140.996 Base-Backbone interact. energy: 0.490 local terms energy: -184.316232 where: bonds (distance) C4'-P energy: -39.231 bonds (distance) P-C4' energy: -38.966 flat angles C4'-P-C4' energy: -40.919 flat angles P-C4'-P energy: -30.848 tors. eta vs tors. theta energy: -34.352 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -472.603386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.603386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.049479 (E_RNA) where: Base-Base interactions energy: -286.932 where: short stacking energy: -143.738 Base-Backbone interact. energy: -0.121 local terms energy: -185.996019 where: bonds (distance) C4'-P energy: -36.144 bonds (distance) P-C4' energy: -41.405 flat angles C4'-P-C4' energy: -43.827 flat angles P-C4'-P energy: -32.264 tors. eta vs tors. theta energy: -32.356 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -458.363431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.363431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.622658 (E_RNA) where: Base-Base interactions energy: -281.159 where: short stacking energy: -123.632 Base-Backbone interact. energy: -0.725 local terms energy: -176.738700 where: bonds (distance) C4'-P energy: -34.903 bonds (distance) P-C4' energy: -49.716 flat angles C4'-P-C4' energy: -47.128 flat angles P-C4'-P energy: -17.102 tors. eta vs tors. theta energy: -27.891 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -434.135373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.135373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.665365 (E_RNA) where: Base-Base interactions energy: -268.609 where: short stacking energy: -131.914 Base-Backbone interact. energy: 2.203 local terms energy: -168.258730 where: bonds (distance) C4'-P energy: -40.934 bonds (distance) P-C4' energy: -38.113 flat angles C4'-P-C4' energy: -38.445 flat angles P-C4'-P energy: -26.448 tors. eta vs tors. theta energy: -24.319 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -728.168388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.168388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.127003 (E_RNA) where: Base-Base interactions energy: -485.590 where: short stacking energy: -238.136 Base-Backbone interact. energy: -0.823 local terms energy: -242.714169 where: bonds (distance) C4'-P energy: -50.079 bonds (distance) P-C4' energy: -34.993 flat angles C4'-P-C4' energy: -50.099 flat angles P-C4'-P energy: -34.808 tors. eta vs tors. theta energy: -72.735 Dist. restrs. and SS energy: 0.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -644.537684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.537684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.760537 (E_RNA) where: Base-Base interactions energy: -403.129 where: short stacking energy: -198.654 Base-Backbone interact. energy: -3.063 local terms energy: -238.568284 where: bonds (distance) C4'-P energy: -42.997 bonds (distance) P-C4' energy: -53.048 flat angles C4'-P-C4' energy: -48.106 flat angles P-C4'-P energy: -38.108 tors. eta vs tors. theta energy: -56.310 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -634.663467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.663467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.956024 (E_RNA) where: Base-Base interactions energy: -402.132 where: short stacking energy: -190.610 Base-Backbone interact. energy: -1.617 local terms energy: -231.207006 where: bonds (distance) C4'-P energy: -44.758 bonds (distance) P-C4' energy: -44.252 flat angles C4'-P-C4' energy: -52.916 flat angles P-C4'-P energy: -32.837 tors. eta vs tors. theta energy: -56.444 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -574.940322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.940322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.372197 (E_RNA) where: Base-Base interactions energy: -365.360 where: short stacking energy: -184.848 Base-Backbone interact. energy: 2.659 local terms energy: -212.671350 where: bonds (distance) C4'-P energy: -46.231 bonds (distance) P-C4' energy: -38.974 flat angles C4'-P-C4' energy: -50.550 flat angles P-C4'-P energy: -29.086 tors. eta vs tors. theta energy: -47.830 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -541.993013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.993013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.588403 (E_RNA) where: Base-Base interactions energy: -329.165 where: short stacking energy: -153.900 Base-Backbone interact. energy: -0.410 local terms energy: -213.013669 where: bonds (distance) C4'-P energy: -51.938 bonds (distance) P-C4' energy: -42.357 flat angles C4'-P-C4' energy: -49.048 flat angles P-C4'-P energy: -27.143 tors. eta vs tors. theta energy: -42.527 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -505.753563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.753563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.868696 (E_RNA) where: Base-Base interactions energy: -323.721 where: short stacking energy: -155.704 Base-Backbone interact. energy: -1.480 local terms energy: -180.667208 where: bonds (distance) C4'-P energy: -37.894 bonds (distance) P-C4' energy: -40.809 flat angles C4'-P-C4' energy: -44.339 flat angles P-C4'-P energy: -20.850 tors. eta vs tors. theta energy: -36.776 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -510.388635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.388635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.716393 (E_RNA) where: Base-Base interactions energy: -316.183 where: short stacking energy: -158.631 Base-Backbone interact. energy: -0.736 local terms energy: -193.796690 where: bonds (distance) C4'-P energy: -43.399 bonds (distance) P-C4' energy: -42.374 flat angles C4'-P-C4' energy: -40.661 flat angles P-C4'-P energy: -24.343 tors. eta vs tors. theta energy: -43.019 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -462.759871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.759871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.314052 (E_RNA) where: Base-Base interactions energy: -283.165 where: short stacking energy: -144.129 Base-Backbone interact. energy: 1.540 local terms energy: -182.689260 where: bonds (distance) C4'-P energy: -39.635 bonds (distance) P-C4' energy: -47.563 flat angles C4'-P-C4' energy: -43.296 flat angles P-C4'-P energy: -20.554 tors. eta vs tors. theta energy: -31.641 Dist. restrs. and SS energy: 1.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -428.807084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.807084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.050309 (E_RNA) where: Base-Base interactions energy: -265.623 where: short stacking energy: -120.139 Base-Backbone interact. energy: 0.529 local terms energy: -164.957148 where: bonds (distance) C4'-P energy: -36.930 bonds (distance) P-C4' energy: -38.549 flat angles C4'-P-C4' energy: -44.015 flat angles P-C4'-P energy: -19.222 tors. eta vs tors. theta energy: -26.242 Dist. restrs. and SS energy: 1.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -453.201152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.201152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.902289 (E_RNA) where: Base-Base interactions energy: -261.601 where: short stacking energy: -126.405 Base-Backbone interact. energy: -0.703 local terms energy: -191.598216 where: bonds (distance) C4'-P energy: -46.878 bonds (distance) P-C4' energy: -40.806 flat angles C4'-P-C4' energy: -46.507 flat angles P-C4'-P energy: -23.650 tors. eta vs tors. theta energy: -33.758 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -723.718105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.718105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.101629 (E_RNA) where: Base-Base interactions energy: -470.341 where: short stacking energy: -229.104 Base-Backbone interact. energy: -0.825 local terms energy: -252.935205 where: bonds (distance) C4'-P energy: -50.671 bonds (distance) P-C4' energy: -47.025 flat angles C4'-P-C4' energy: -52.346 flat angles P-C4'-P energy: -37.217 tors. eta vs tors. theta energy: -65.676 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -646.057108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.057108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.646323 (E_RNA) where: Base-Base interactions energy: -410.934 where: short stacking energy: -216.558 Base-Backbone interact. energy: -0.794 local terms energy: -234.918984 where: bonds (distance) C4'-P energy: -46.221 bonds (distance) P-C4' energy: -45.741 flat angles C4'-P-C4' energy: -55.915 flat angles P-C4'-P energy: -33.260 tors. eta vs tors. theta energy: -53.782 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -634.919628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.919628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.123271 (E_RNA) where: Base-Base interactions energy: -415.058 where: short stacking energy: -202.687 Base-Backbone interact. energy: -1.836 local terms energy: -218.229066 where: bonds (distance) C4'-P energy: -39.728 bonds (distance) P-C4' energy: -42.600 flat angles C4'-P-C4' energy: -46.090 flat angles P-C4'-P energy: -38.020 tors. eta vs tors. theta energy: -51.791 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -547.744924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.744924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.905019 (E_RNA) where: Base-Base interactions energy: -353.124 where: short stacking energy: -183.119 Base-Backbone interact. energy: -0.191 local terms energy: -195.590216 where: bonds (distance) C4'-P energy: -40.606 bonds (distance) P-C4' energy: -36.922 flat angles C4'-P-C4' energy: -46.026 flat angles P-C4'-P energy: -25.411 tors. eta vs tors. theta energy: -46.624 Dist. restrs. and SS energy: 1.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -524.865727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.865727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.032051 (E_RNA) where: Base-Base interactions energy: -315.430 where: short stacking energy: -143.516 Base-Backbone interact. energy: -0.418 local terms energy: -209.184475 where: bonds (distance) C4'-P energy: -41.910 bonds (distance) P-C4' energy: -47.078 flat angles C4'-P-C4' energy: -41.787 flat angles P-C4'-P energy: -36.437 tors. eta vs tors. theta energy: -41.973 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -519.140758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.140758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.709567 (E_RNA) where: Base-Base interactions energy: -324.914 where: short stacking energy: -152.753 Base-Backbone interact. energy: -0.145 local terms energy: -194.650640 where: bonds (distance) C4'-P energy: -45.196 bonds (distance) P-C4' energy: -39.247 flat angles C4'-P-C4' energy: -42.603 flat angles P-C4'-P energy: -30.379 tors. eta vs tors. theta energy: -37.226 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -486.611656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.611656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.848893 (E_RNA) where: Base-Base interactions energy: -328.921 where: short stacking energy: -161.207 Base-Backbone interact. energy: -1.695 local terms energy: -156.233472 where: bonds (distance) C4'-P energy: -28.715 bonds (distance) P-C4' energy: -35.207 flat angles C4'-P-C4' energy: -34.709 flat angles P-C4'-P energy: -23.575 tors. eta vs tors. theta energy: -34.028 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -481.013319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.013319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.551337 (E_RNA) where: Base-Base interactions energy: -300.298 where: short stacking energy: -150.905 Base-Backbone interact. energy: 3.391 local terms energy: -184.644632 where: bonds (distance) C4'-P energy: -35.301 bonds (distance) P-C4' energy: -44.336 flat angles C4'-P-C4' energy: -38.369 flat angles P-C4'-P energy: -30.991 tors. eta vs tors. theta energy: -35.648 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -464.680874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.680874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.805359 (E_RNA) where: Base-Base interactions energy: -271.509 where: short stacking energy: -132.512 Base-Backbone interact. energy: -1.703 local terms energy: -192.593885 where: bonds (distance) C4'-P energy: -35.719 bonds (distance) P-C4' energy: -41.735 flat angles C4'-P-C4' energy: -47.377 flat angles P-C4'-P energy: -29.156 tors. eta vs tors. theta energy: -38.608 Dist. restrs. and SS energy: 1.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -443.568751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.568751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.623481 (E_RNA) where: Base-Base interactions energy: -276.910 where: short stacking energy: -126.442 Base-Backbone interact. energy: 5.552 local terms energy: -173.265757 where: bonds (distance) C4'-P energy: -40.831 bonds (distance) P-C4' energy: -43.820 flat angles C4'-P-C4' energy: -29.646 flat angles P-C4'-P energy: -24.456 tors. eta vs tors. theta energy: -34.513 Dist. restrs. and SS energy: 1.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -732.531267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.531267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.586850 (E_RNA) where: Base-Base interactions energy: -483.202 where: short stacking energy: -237.524 Base-Backbone interact. energy: -1.955 local terms energy: -247.429892 where: bonds (distance) C4'-P energy: -45.837 bonds (distance) P-C4' energy: -50.902 flat angles C4'-P-C4' energy: -51.572 flat angles P-C4'-P energy: -36.545 tors. eta vs tors. theta energy: -62.574 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -630.999972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.999972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.069530 (E_RNA) where: Base-Base interactions energy: -406.350 where: short stacking energy: -189.059 Base-Backbone interact. energy: -2.501 local terms energy: -222.218588 where: bonds (distance) C4'-P energy: -44.304 bonds (distance) P-C4' energy: -41.108 flat angles C4'-P-C4' energy: -48.406 flat angles P-C4'-P energy: -28.294 tors. eta vs tors. theta energy: -60.107 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -616.951125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.951125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.218570 (E_RNA) where: Base-Base interactions energy: -387.740 where: short stacking energy: -191.124 Base-Backbone interact. energy: -1.700 local terms energy: -227.778269 where: bonds (distance) C4'-P energy: -46.812 bonds (distance) P-C4' energy: -49.407 flat angles C4'-P-C4' energy: -48.566 flat angles P-C4'-P energy: -31.755 tors. eta vs tors. theta energy: -51.237 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -530.539604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.539604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.227514 (E_RNA) where: Base-Base interactions energy: -322.783 where: short stacking energy: -163.780 Base-Backbone interact. energy: -0.644 local terms energy: -208.800348 where: bonds (distance) C4'-P energy: -47.839 bonds (distance) P-C4' energy: -44.347 flat angles C4'-P-C4' energy: -48.337 flat angles P-C4'-P energy: -28.041 tors. eta vs tors. theta energy: -40.236 Dist. restrs. and SS energy: 1.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -522.981711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.981711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.327959 (E_RNA) where: Base-Base interactions energy: -312.200 where: short stacking energy: -166.357 Base-Backbone interact. energy: -0.480 local terms energy: -211.647422 where: bonds (distance) C4'-P energy: -45.784 bonds (distance) P-C4' energy: -46.193 flat angles C4'-P-C4' energy: -46.693 flat angles P-C4'-P energy: -31.364 tors. eta vs tors. theta energy: -41.614 Dist. restrs. and SS energy: 1.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -528.252108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.252108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.484110 (E_RNA) where: Base-Base interactions energy: -319.038 where: short stacking energy: -147.205 Base-Backbone interact. energy: -0.468 local terms energy: -209.977511 where: bonds (distance) C4'-P energy: -38.623 bonds (distance) P-C4' energy: -48.318 flat angles C4'-P-C4' energy: -49.488 flat angles P-C4'-P energy: -36.153 tors. eta vs tors. theta energy: -37.394 Dist. restrs. and SS energy: 1.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -486.641823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.641823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.872536 (E_RNA) where: Base-Base interactions energy: -304.378 where: short stacking energy: -140.511 Base-Backbone interact. energy: 1.183 local terms energy: -185.677323 where: bonds (distance) C4'-P energy: -37.073 bonds (distance) P-C4' energy: -41.752 flat angles C4'-P-C4' energy: -41.436 flat angles P-C4'-P energy: -31.056 tors. eta vs tors. theta energy: -34.361 Dist. restrs. and SS energy: 2.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -438.465262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.465262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.445493 (E_RNA) where: Base-Base interactions energy: -283.054 where: short stacking energy: -120.961 Base-Backbone interact. energy: 1.668 local terms energy: -158.060079 where: bonds (distance) C4'-P energy: -45.352 bonds (distance) P-C4' energy: -36.525 flat angles C4'-P-C4' energy: -42.376 flat angles P-C4'-P energy: -14.578 tors. eta vs tors. theta energy: -19.229 Dist. restrs. and SS energy: 0.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -433.939947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.939947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.038091 (E_RNA) where: Base-Base interactions energy: -263.465 where: short stacking energy: -118.448 Base-Backbone interact. energy: -1.156 local terms energy: -169.417538 where: bonds (distance) C4'-P energy: -42.199 bonds (distance) P-C4' energy: -47.939 flat angles C4'-P-C4' energy: -45.867 flat angles P-C4'-P energy: -21.452 tors. eta vs tors. theta energy: -11.961 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -414.671733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.671733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.348260 (E_RNA) where: Base-Base interactions energy: -250.790 where: short stacking energy: -119.042 Base-Backbone interact. energy: 0.728 local terms energy: -165.286217 where: bonds (distance) C4'-P energy: -30.382 bonds (distance) P-C4' energy: -46.589 flat angles C4'-P-C4' energy: -40.071 flat angles P-C4'-P energy: -20.259 tors. eta vs tors. theta energy: -27.986 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -726.508581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.508581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.643520 (E_RNA) where: Base-Base interactions energy: -479.117 where: short stacking energy: -230.125 Base-Backbone interact. energy: -0.704 local terms energy: -246.822082 where: bonds (distance) C4'-P energy: -44.187 bonds (distance) P-C4' energy: -39.063 flat angles C4'-P-C4' energy: -51.448 flat angles P-C4'-P energy: -40.157 tors. eta vs tors. theta energy: -71.967 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -640.062596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.062596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.322455 (E_RNA) where: Base-Base interactions energy: -403.899 where: short stacking energy: -202.117 Base-Backbone interact. energy: -0.565 local terms energy: -235.858777 where: bonds (distance) C4'-P energy: -42.417 bonds (distance) P-C4' energy: -48.479 flat angles C4'-P-C4' energy: -52.861 flat angles P-C4'-P energy: -29.938 tors. eta vs tors. theta energy: -62.164 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -601.477902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.477902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.627138 (E_RNA) where: Base-Base interactions energy: -376.581 where: short stacking energy: -178.995 Base-Backbone interact. energy: -1.108 local terms energy: -223.937826 where: bonds (distance) C4'-P energy: -45.656 bonds (distance) P-C4' energy: -47.065 flat angles C4'-P-C4' energy: -52.130 flat angles P-C4'-P energy: -32.941 tors. eta vs tors. theta energy: -46.146 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -538.010000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.010000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.358861 (E_RNA) where: Base-Base interactions energy: -327.569 where: short stacking energy: -156.186 Base-Backbone interact. energy: -0.212 local terms energy: -211.577863 where: bonds (distance) C4'-P energy: -41.174 bonds (distance) P-C4' energy: -44.638 flat angles C4'-P-C4' energy: -49.234 flat angles P-C4'-P energy: -33.012 tors. eta vs tors. theta energy: -43.520 Dist. restrs. and SS energy: 1.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -551.402913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.402913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.774604 (E_RNA) where: Base-Base interactions energy: -361.218 where: short stacking energy: -171.185 Base-Backbone interact. energy: 1.971 local terms energy: -192.527773 where: bonds (distance) C4'-P energy: -30.221 bonds (distance) P-C4' energy: -40.857 flat angles C4'-P-C4' energy: -39.584 flat angles P-C4'-P energy: -31.790 tors. eta vs tors. theta energy: -50.076 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -501.845867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.845867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.122370 (E_RNA) where: Base-Base interactions energy: -298.338 where: short stacking energy: -137.457 Base-Backbone interact. energy: -0.441 local terms energy: -204.343143 where: bonds (distance) C4'-P energy: -39.571 bonds (distance) P-C4' energy: -39.954 flat angles C4'-P-C4' energy: -49.560 flat angles P-C4'-P energy: -29.617 tors. eta vs tors. theta energy: -45.641 Dist. restrs. and SS energy: 1.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -473.651883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.651883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.983002 (E_RNA) where: Base-Base interactions energy: -274.023 where: short stacking energy: -127.199 Base-Backbone interact. energy: 1.030 local terms energy: -200.990024 where: bonds (distance) C4'-P energy: -47.107 bonds (distance) P-C4' energy: -49.596 flat angles C4'-P-C4' energy: -52.050 flat angles P-C4'-P energy: -18.511 tors. eta vs tors. theta energy: -33.726 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -450.075805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.075805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.923833 (E_RNA) where: Base-Base interactions energy: -283.116 where: short stacking energy: -142.384 Base-Backbone interact. energy: -0.170 local terms energy: -167.637898 where: bonds (distance) C4'-P energy: -34.285 bonds (distance) P-C4' energy: -22.415 flat angles C4'-P-C4' energy: -49.993 flat angles P-C4'-P energy: -28.353 tors. eta vs tors. theta energy: -32.593 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -412.636206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.636206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.357266 (E_RNA) where: Base-Base interactions energy: -249.990 where: short stacking energy: -119.447 Base-Backbone interact. energy: -0.602 local terms energy: -163.764380 where: bonds (distance) C4'-P energy: -35.889 bonds (distance) P-C4' energy: -33.072 flat angles C4'-P-C4' energy: -41.228 flat angles P-C4'-P energy: -30.911 tors. eta vs tors. theta energy: -22.664 Dist. restrs. and SS energy: 1.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -405.672029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.672029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.143244 (E_RNA) where: Base-Base interactions energy: -252.232 where: short stacking energy: -117.371 Base-Backbone interact. energy: 0.873 local terms energy: -154.784141 where: bonds (distance) C4'-P energy: -34.751 bonds (distance) P-C4' energy: -38.706 flat angles C4'-P-C4' energy: -44.987 flat angles P-C4'-P energy: -18.490 tors. eta vs tors. theta energy: -17.851 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -722.336014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.336014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.694046 (E_RNA) where: Base-Base interactions energy: -475.375 where: short stacking energy: -233.474 Base-Backbone interact. energy: -0.765 local terms energy: -247.554932 where: bonds (distance) C4'-P energy: -46.243 bonds (distance) P-C4' energy: -47.772 flat angles C4'-P-C4' energy: -51.894 flat angles P-C4'-P energy: -34.280 tors. eta vs tors. theta energy: -67.366 Dist. restrs. and SS energy: 1.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -622.949762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.949762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.885211 (E_RNA) where: Base-Base interactions energy: -396.146 where: short stacking energy: -193.976 Base-Backbone interact. energy: -2.570 local terms energy: -225.168644 where: bonds (distance) C4'-P energy: -41.294 bonds (distance) P-C4' energy: -45.369 flat angles C4'-P-C4' energy: -51.795 flat angles P-C4'-P energy: -34.479 tors. eta vs tors. theta energy: -52.232 Dist. restrs. and SS energy: 0.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -617.637016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.637016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.781158 (E_RNA) where: Base-Base interactions energy: -395.945 where: short stacking energy: -178.470 Base-Backbone interact. energy: -0.839 local terms energy: -220.997180 where: bonds (distance) C4'-P energy: -41.150 bonds (distance) P-C4' energy: -42.891 flat angles C4'-P-C4' energy: -51.652 flat angles P-C4'-P energy: -35.592 tors. eta vs tors. theta energy: -49.712 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -564.785286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.785286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.979123 (E_RNA) where: Base-Base interactions energy: -347.824 where: short stacking energy: -181.958 Base-Backbone interact. energy: -0.549 local terms energy: -216.606026 where: bonds (distance) C4'-P energy: -43.250 bonds (distance) P-C4' energy: -38.743 flat angles C4'-P-C4' energy: -52.946 flat angles P-C4'-P energy: -29.483 tors. eta vs tors. theta energy: -52.185 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -544.883218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.883218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.266403 (E_RNA) where: Base-Base interactions energy: -341.273 where: short stacking energy: -166.243 Base-Backbone interact. energy: -1.210 local terms energy: -202.783297 where: bonds (distance) C4'-P energy: -46.038 bonds (distance) P-C4' energy: -41.685 flat angles C4'-P-C4' energy: -42.903 flat angles P-C4'-P energy: -29.089 tors. eta vs tors. theta energy: -43.067 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -531.746885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.746885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.477078 (E_RNA) where: Base-Base interactions energy: -338.878 where: short stacking energy: -165.607 Base-Backbone interact. energy: -0.376 local terms energy: -193.222603 where: bonds (distance) C4'-P energy: -47.650 bonds (distance) P-C4' energy: -44.793 flat angles C4'-P-C4' energy: -34.752 flat angles P-C4'-P energy: -20.433 tors. eta vs tors. theta energy: -45.595 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -455.694831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.694831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.741041 (E_RNA) where: Base-Base interactions energy: -265.351 where: short stacking energy: -122.495 Base-Backbone interact. energy: -1.264 local terms energy: -189.125837 where: bonds (distance) C4'-P energy: -34.498 bonds (distance) P-C4' energy: -43.239 flat angles C4'-P-C4' energy: -51.682 flat angles P-C4'-P energy: -32.167 tors. eta vs tors. theta energy: -27.540 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -469.760307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.760307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.014922 (E_RNA) where: Base-Base interactions energy: -290.302 where: short stacking energy: -146.678 Base-Backbone interact. energy: -1.210 local terms energy: -178.503131 where: bonds (distance) C4'-P energy: -29.495 bonds (distance) P-C4' energy: -36.870 flat angles C4'-P-C4' energy: -43.107 flat angles P-C4'-P energy: -34.329 tors. eta vs tors. theta energy: -34.703 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -429.509634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.509634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.337389 (E_RNA) where: Base-Base interactions energy: -260.460 where: short stacking energy: -127.868 Base-Backbone interact. energy: -0.770 local terms energy: -169.107828 where: bonds (distance) C4'-P energy: -43.956 bonds (distance) P-C4' energy: -36.781 flat angles C4'-P-C4' energy: -45.300 flat angles P-C4'-P energy: -16.532 tors. eta vs tors. theta energy: -26.538 Dist. restrs. and SS energy: 0.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -429.707148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.707148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.974546 (E_RNA) where: Base-Base interactions energy: -271.811 where: short stacking energy: -126.263 Base-Backbone interact. energy: 0.539 local terms energy: -158.702242 where: bonds (distance) C4'-P energy: -35.536 bonds (distance) P-C4' energy: -40.103 flat angles C4'-P-C4' energy: -37.585 flat angles P-C4'-P energy: -25.013 tors. eta vs tors. theta energy: -20.465 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -715.738132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.738132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.961479 (E_RNA) where: Base-Base interactions energy: -474.009 where: short stacking energy: -227.774 Base-Backbone interact. energy: 1.253 local terms energy: -243.205154 where: bonds (distance) C4'-P energy: -48.407 bonds (distance) P-C4' energy: -46.330 flat angles C4'-P-C4' energy: -44.042 flat angles P-C4'-P energy: -36.146 tors. eta vs tors. theta energy: -68.280 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -632.987157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.987157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.038013 (E_RNA) where: Base-Base interactions energy: -392.624 where: short stacking energy: -188.910 Base-Backbone interact. energy: -2.343 local terms energy: -238.070990 where: bonds (distance) C4'-P energy: -47.943 bonds (distance) P-C4' energy: -48.599 flat angles C4'-P-C4' energy: -54.014 flat angles P-C4'-P energy: -34.506 tors. eta vs tors. theta energy: -53.009 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -591.966752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.966752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.205734 (E_RNA) where: Base-Base interactions energy: -366.712 where: short stacking energy: -187.131 Base-Backbone interact. energy: -2.717 local terms energy: -222.776391 where: bonds (distance) C4'-P energy: -38.093 bonds (distance) P-C4' energy: -45.184 flat angles C4'-P-C4' energy: -49.726 flat angles P-C4'-P energy: -37.974 tors. eta vs tors. theta energy: -51.800 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -551.251581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.251581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.572008 (E_RNA) where: Base-Base interactions energy: -327.574 where: short stacking energy: -162.256 Base-Backbone interact. energy: -0.671 local terms energy: -223.327311 where: bonds (distance) C4'-P energy: -49.746 bonds (distance) P-C4' energy: -45.816 flat angles C4'-P-C4' energy: -45.115 flat angles P-C4'-P energy: -33.775 tors. eta vs tors. theta energy: -48.875 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -552.835322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.835322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.008231 (E_RNA) where: Base-Base interactions energy: -334.902 where: short stacking energy: -158.895 Base-Backbone interact. energy: -0.096 local terms energy: -218.010078 where: bonds (distance) C4'-P energy: -45.057 bonds (distance) P-C4' energy: -55.046 flat angles C4'-P-C4' energy: -51.075 flat angles P-C4'-P energy: -27.710 tors. eta vs tors. theta energy: -39.121 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -538.796943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.796943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.660258 (E_RNA) where: Base-Base interactions energy: -344.396 where: short stacking energy: -171.215 Base-Backbone interact. energy: -0.587 local terms energy: -195.677316 where: bonds (distance) C4'-P energy: -44.877 bonds (distance) P-C4' energy: -42.212 flat angles C4'-P-C4' energy: -46.408 flat angles P-C4'-P energy: -24.794 tors. eta vs tors. theta energy: -37.386 Dist. restrs. and SS energy: 1.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -478.658051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.658051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.193864 (E_RNA) where: Base-Base interactions energy: -287.539 where: short stacking energy: -142.445 Base-Backbone interact. energy: 3.092 local terms energy: -194.746581 where: bonds (distance) C4'-P energy: -42.420 bonds (distance) P-C4' energy: -44.373 flat angles C4'-P-C4' energy: -45.093 flat angles P-C4'-P energy: -29.726 tors. eta vs tors. theta energy: -33.134 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -488.978782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.978782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.465048 (E_RNA) where: Base-Base interactions energy: -315.304 where: short stacking energy: -157.574 Base-Backbone interact. energy: 2.525 local terms energy: -176.686085 where: bonds (distance) C4'-P energy: -43.254 bonds (distance) P-C4' energy: -32.771 flat angles C4'-P-C4' energy: -36.896 flat angles P-C4'-P energy: -26.072 tors. eta vs tors. theta energy: -37.693 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -440.670258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.670258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.717433 (E_RNA) where: Base-Base interactions energy: -274.507 where: short stacking energy: -131.082 Base-Backbone interact. energy: -0.185 local terms energy: -168.024619 where: bonds (distance) C4'-P energy: -30.623 bonds (distance) P-C4' energy: -44.321 flat angles C4'-P-C4' energy: -42.015 flat angles P-C4'-P energy: -22.521 tors. eta vs tors. theta energy: -28.544 Dist. restrs. and SS energy: 2.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -443.754492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.754492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.120892 (E_RNA) where: Base-Base interactions energy: -267.941 where: short stacking energy: -124.263 Base-Backbone interact. energy: -0.459 local terms energy: -175.721144 where: bonds (distance) C4'-P energy: -41.936 bonds (distance) P-C4' energy: -46.648 flat angles C4'-P-C4' energy: -49.075 flat angles P-C4'-P energy: -20.103 tors. eta vs tors. theta energy: -17.960 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -738.334354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.334354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.090081 (E_RNA) where: Base-Base interactions energy: -489.568 where: short stacking energy: -245.211 Base-Backbone interact. energy: -1.005 local terms energy: -248.517858 where: bonds (distance) C4'-P energy: -45.291 bonds (distance) P-C4' energy: -47.494 flat angles C4'-P-C4' energy: -52.596 flat angles P-C4'-P energy: -31.157 tors. eta vs tors. theta energy: -71.979 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -634.285392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.285392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.420664 (E_RNA) where: Base-Base interactions energy: -403.899 where: short stacking energy: -188.281 Base-Backbone interact. energy: -2.221 local terms energy: -228.300693 where: bonds (distance) C4'-P energy: -45.418 bonds (distance) P-C4' energy: -40.924 flat angles C4'-P-C4' energy: -51.317 flat angles P-C4'-P energy: -35.614 tors. eta vs tors. theta energy: -55.029 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -621.226360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.226360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.495547 (E_RNA) where: Base-Base interactions energy: -408.318 where: short stacking energy: -172.998 Base-Backbone interact. energy: -0.647 local terms energy: -212.531100 where: bonds (distance) C4'-P energy: -45.036 bonds (distance) P-C4' energy: -43.220 flat angles C4'-P-C4' energy: -50.436 flat angles P-C4'-P energy: -30.618 tors. eta vs tors. theta energy: -43.221 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -588.407136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.407136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.654662 (E_RNA) where: Base-Base interactions energy: -374.130 where: short stacking energy: -181.679 Base-Backbone interact. energy: 1.271 local terms energy: -217.795409 where: bonds (distance) C4'-P energy: -38.811 bonds (distance) P-C4' energy: -40.885 flat angles C4'-P-C4' energy: -43.476 flat angles P-C4'-P energy: -30.485 tors. eta vs tors. theta energy: -64.138 Dist. restrs. and SS energy: 2.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -549.700073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.700073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.049944 (E_RNA) where: Base-Base interactions energy: -345.620 where: short stacking energy: -160.187 Base-Backbone interact. energy: 5.386 local terms energy: -209.816118 where: bonds (distance) C4'-P energy: -42.167 bonds (distance) P-C4' energy: -50.500 flat angles C4'-P-C4' energy: -44.199 flat angles P-C4'-P energy: -32.146 tors. eta vs tors. theta energy: -40.804 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -529.467724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.467724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.823368 (E_RNA) where: Base-Base interactions energy: -344.672 where: short stacking energy: -155.411 Base-Backbone interact. energy: -1.116 local terms energy: -184.035023 where: bonds (distance) C4'-P energy: -31.327 bonds (distance) P-C4' energy: -39.015 flat angles C4'-P-C4' energy: -42.232 flat angles P-C4'-P energy: -26.659 tors. eta vs tors. theta energy: -44.802 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -487.854671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.854671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.211172 (E_RNA) where: Base-Base interactions energy: -301.822 where: short stacking energy: -145.289 Base-Backbone interact. energy: 0.149 local terms energy: -186.537903 where: bonds (distance) C4'-P energy: -43.654 bonds (distance) P-C4' energy: -41.135 flat angles C4'-P-C4' energy: -42.197 flat angles P-C4'-P energy: -26.285 tors. eta vs tors. theta energy: -33.267 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -467.173986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.173986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.717551 (E_RNA) where: Base-Base interactions energy: -294.972 where: short stacking energy: -148.238 Base-Backbone interact. energy: -0.778 local terms energy: -172.967733 where: bonds (distance) C4'-P energy: -39.985 bonds (distance) P-C4' energy: -42.809 flat angles C4'-P-C4' energy: -32.941 flat angles P-C4'-P energy: -24.947 tors. eta vs tors. theta energy: -32.286 Dist. restrs. and SS energy: 1.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -451.814597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.814597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.648728 (E_RNA) where: Base-Base interactions energy: -275.252 where: short stacking energy: -136.275 Base-Backbone interact. energy: -0.924 local terms energy: -176.473000 where: bonds (distance) C4'-P energy: -35.123 bonds (distance) P-C4' energy: -37.169 flat angles C4'-P-C4' energy: -45.381 flat angles P-C4'-P energy: -26.825 tors. eta vs tors. theta energy: -31.975 Dist. restrs. and SS energy: 0.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -436.661777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.661777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.160865 (E_RNA) where: Base-Base interactions energy: -273.597 where: short stacking energy: -114.747 Base-Backbone interact. energy: -0.869 local terms energy: -163.694653 where: bonds (distance) C4'-P energy: -36.008 bonds (distance) P-C4' energy: -34.184 flat angles C4'-P-C4' energy: -33.429 flat angles P-C4'-P energy: -34.593 tors. eta vs tors. theta energy: -25.481 Dist. restrs. and SS energy: 1.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -740.411232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.411232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.419277 (E_RNA) where: Base-Base interactions energy: -481.270 where: short stacking energy: -232.658 Base-Backbone interact. energy: -1.185 local terms energy: -257.964719 where: bonds (distance) C4'-P energy: -52.296 bonds (distance) P-C4' energy: -45.961 flat angles C4'-P-C4' energy: -56.173 flat angles P-C4'-P energy: -33.660 tors. eta vs tors. theta energy: -69.875 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -644.373341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.373341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.505953 (E_RNA) where: Base-Base interactions energy: -425.057 where: short stacking energy: -191.251 Base-Backbone interact. energy: -0.590 local terms energy: -218.858801 where: bonds (distance) C4'-P energy: -47.142 bonds (distance) P-C4' energy: -44.403 flat angles C4'-P-C4' energy: -45.586 flat angles P-C4'-P energy: -27.143 tors. eta vs tors. theta energy: -54.584 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -621.394334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.394334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.575811 (E_RNA) where: Base-Base interactions energy: -417.641 where: short stacking energy: -182.188 Base-Backbone interact. energy: 1.161 local terms energy: -205.095987 where: bonds (distance) C4'-P energy: -45.812 bonds (distance) P-C4' energy: -43.920 flat angles C4'-P-C4' energy: -48.305 flat angles P-C4'-P energy: -24.686 tors. eta vs tors. theta energy: -42.373 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -564.890041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.890041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.476627 (E_RNA) where: Base-Base interactions energy: -357.091 where: short stacking energy: -177.142 Base-Backbone interact. energy: -1.527 local terms energy: -206.859202 where: bonds (distance) C4'-P energy: -36.712 bonds (distance) P-C4' energy: -45.918 flat angles C4'-P-C4' energy: -40.357 flat angles P-C4'-P energy: -33.355 tors. eta vs tors. theta energy: -50.518 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -536.082023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.082023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.325103 (E_RNA) where: Base-Base interactions energy: -328.873 where: short stacking energy: -155.367 Base-Backbone interact. energy: 1.046 local terms energy: -208.498125 where: bonds (distance) C4'-P energy: -42.954 bonds (distance) P-C4' energy: -44.009 flat angles C4'-P-C4' energy: -46.736 flat angles P-C4'-P energy: -31.554 tors. eta vs tors. theta energy: -43.246 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -556.246526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.246526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.633348 (E_RNA) where: Base-Base interactions energy: -335.401 where: short stacking energy: -171.985 Base-Backbone interact. energy: -0.477 local terms energy: -220.755883 where: bonds (distance) C4'-P energy: -47.660 bonds (distance) P-C4' energy: -48.391 flat angles C4'-P-C4' energy: -49.187 flat angles P-C4'-P energy: -27.628 tors. eta vs tors. theta energy: -47.890 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -506.358594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.358594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.727901 (E_RNA) where: Base-Base interactions energy: -306.273 where: short stacking energy: -138.617 Base-Backbone interact. energy: -0.526 local terms energy: -199.929156 where: bonds (distance) C4'-P energy: -39.678 bonds (distance) P-C4' energy: -49.208 flat angles C4'-P-C4' energy: -40.280 flat angles P-C4'-P energy: -33.154 tors. eta vs tors. theta energy: -37.609 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -463.862898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.862898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.378728 (E_RNA) where: Base-Base interactions energy: -301.489 where: short stacking energy: -141.867 Base-Backbone interact. energy: -1.189 local terms energy: -161.700889 where: bonds (distance) C4'-P energy: -41.647 bonds (distance) P-C4' energy: -37.017 flat angles C4'-P-C4' energy: -38.750 flat angles P-C4'-P energy: -20.660 tors. eta vs tors. theta energy: -23.627 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -441.003850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.003850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.643359 (E_RNA) where: Base-Base interactions energy: -261.712 where: short stacking energy: -114.513 Base-Backbone interact. energy: -2.473 local terms energy: -177.457685 where: bonds (distance) C4'-P energy: -44.858 bonds (distance) P-C4' energy: -41.623 flat angles C4'-P-C4' energy: -43.507 flat angles P-C4'-P energy: -22.641 tors. eta vs tors. theta energy: -24.829 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -407.255937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.255937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.674340 (E_RNA) where: Base-Base interactions energy: -231.737 where: short stacking energy: -109.492 Base-Backbone interact. energy: -0.555 local terms energy: -175.382760 where: bonds (distance) C4'-P energy: -36.735 bonds (distance) P-C4' energy: -46.685 flat angles C4'-P-C4' energy: -35.245 flat angles P-C4'-P energy: -27.272 tors. eta vs tors. theta energy: -29.446 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -731.707028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.707028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.856762 (E_RNA) where: Base-Base interactions energy: -484.584 where: short stacking energy: -234.897 Base-Backbone interact. energy: -0.069 local terms energy: -247.203967 where: bonds (distance) C4'-P energy: -49.231 bonds (distance) P-C4' energy: -45.596 flat angles C4'-P-C4' energy: -43.537 flat angles P-C4'-P energy: -40.162 tors. eta vs tors. theta energy: -68.678 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -672.295511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.295511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.647181 (E_RNA) where: Base-Base interactions energy: -426.603 where: short stacking energy: -199.496 Base-Backbone interact. energy: -0.853 local terms energy: -245.190564 where: bonds (distance) C4'-P energy: -48.653 bonds (distance) P-C4' energy: -47.420 flat angles C4'-P-C4' energy: -48.733 flat angles P-C4'-P energy: -35.010 tors. eta vs tors. theta energy: -65.374 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -603.581048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.581048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.993961 (E_RNA) where: Base-Base interactions energy: -367.285 where: short stacking energy: -190.386 Base-Backbone interact. energy: -0.645 local terms energy: -236.063538 where: bonds (distance) C4'-P energy: -41.399 bonds (distance) P-C4' energy: -49.420 flat angles C4'-P-C4' energy: -49.948 flat angles P-C4'-P energy: -37.930 tors. eta vs tors. theta energy: -57.367 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -641.913950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.913950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.610859 (E_RNA) where: Base-Base interactions energy: -406.376 where: short stacking energy: -211.014 Base-Backbone interact. energy: -1.183 local terms energy: -235.051979 where: bonds (distance) C4'-P energy: -45.112 bonds (distance) P-C4' energy: -46.947 flat angles C4'-P-C4' energy: -49.156 flat angles P-C4'-P energy: -29.505 tors. eta vs tors. theta energy: -64.333 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -531.029470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.029470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.271896 (E_RNA) where: Base-Base interactions energy: -327.298 where: short stacking energy: -163.063 Base-Backbone interact. energy: -0.828 local terms energy: -203.145604 where: bonds (distance) C4'-P energy: -43.389 bonds (distance) P-C4' energy: -46.684 flat angles C4'-P-C4' energy: -49.152 flat angles P-C4'-P energy: -24.974 tors. eta vs tors. theta energy: -38.947 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -503.714861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.714861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.599117 (E_RNA) where: Base-Base interactions energy: -308.603 where: short stacking energy: -159.847 Base-Backbone interact. energy: -1.188 local terms energy: -194.807420 where: bonds (distance) C4'-P energy: -46.831 bonds (distance) P-C4' energy: -44.280 flat angles C4'-P-C4' energy: -34.871 flat angles P-C4'-P energy: -31.437 tors. eta vs tors. theta energy: -37.388 Dist. restrs. and SS energy: 0.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -503.525077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.525077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.844340 (E_RNA) where: Base-Base interactions energy: -318.263 where: short stacking energy: -153.150 Base-Backbone interact. energy: 0.673 local terms energy: -186.254719 where: bonds (distance) C4'-P energy: -36.494 bonds (distance) P-C4' energy: -42.254 flat angles C4'-P-C4' energy: -41.831 flat angles P-C4'-P energy: -25.015 tors. eta vs tors. theta energy: -40.659 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -514.214028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.214028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.603296 (E_RNA) where: Base-Base interactions energy: -336.938 where: short stacking energy: -145.312 Base-Backbone interact. energy: -0.482 local terms energy: -178.183148 where: bonds (distance) C4'-P energy: -34.103 bonds (distance) P-C4' energy: -41.703 flat angles C4'-P-C4' energy: -39.562 flat angles P-C4'-P energy: -28.278 tors. eta vs tors. theta energy: -34.537 Dist. restrs. and SS energy: 1.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -436.001330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.001330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.573387 (E_RNA) where: Base-Base interactions energy: -270.323 where: short stacking energy: -122.223 Base-Backbone interact. energy: -1.648 local terms energy: -164.601721 where: bonds (distance) C4'-P energy: -41.040 bonds (distance) P-C4' energy: -42.078 flat angles C4'-P-C4' energy: -36.420 flat angles P-C4'-P energy: -22.282 tors. eta vs tors. theta energy: -22.782 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -436.059253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.059253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.545411 (E_RNA) where: Base-Base interactions energy: -298.332 where: short stacking energy: -137.451 Base-Backbone interact. energy: -0.958 local terms energy: -138.255401 where: bonds (distance) C4'-P energy: -16.364 bonds (distance) P-C4' energy: -43.037 flat angles C4'-P-C4' energy: -33.528 flat angles P-C4'-P energy: -17.786 tors. eta vs tors. theta energy: -27.540 Dist. restrs. and SS energy: 1.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -718.977768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.977768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.778953 (E_RNA) where: Base-Base interactions energy: -475.608 where: short stacking energy: -236.205 Base-Backbone interact. energy: 0.319 local terms energy: -244.489472 where: bonds (distance) C4'-P energy: -47.044 bonds (distance) P-C4' energy: -47.572 flat angles C4'-P-C4' energy: -50.290 flat angles P-C4'-P energy: -29.737 tors. eta vs tors. theta energy: -69.847 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -669.723269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.723269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.232468 (E_RNA) where: Base-Base interactions energy: -437.458 where: short stacking energy: -203.361 Base-Backbone interact. energy: -1.040 local terms energy: -231.734253 where: bonds (distance) C4'-P energy: -46.186 bonds (distance) P-C4' energy: -45.241 flat angles C4'-P-C4' energy: -46.032 flat angles P-C4'-P energy: -35.563 tors. eta vs tors. theta energy: -58.712 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -582.049969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.049969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.288271 (E_RNA) where: Base-Base interactions energy: -358.235 where: short stacking energy: -168.357 Base-Backbone interact. energy: 0.840 local terms energy: -224.893569 where: bonds (distance) C4'-P energy: -48.063 bonds (distance) P-C4' energy: -40.118 flat angles C4'-P-C4' energy: -52.558 flat angles P-C4'-P energy: -40.600 tors. eta vs tors. theta energy: -43.554 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -611.462280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.462280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.622811 (E_RNA) where: Base-Base interactions energy: -406.278 where: short stacking energy: -187.587 Base-Backbone interact. energy: -1.273 local terms energy: -204.071384 where: bonds (distance) C4'-P energy: -48.386 bonds (distance) P-C4' energy: -38.958 flat angles C4'-P-C4' energy: -38.457 flat angles P-C4'-P energy: -27.822 tors. eta vs tors. theta energy: -50.449 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -530.261623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.261623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.727934 (E_RNA) where: Base-Base interactions energy: -332.517 where: short stacking energy: -163.957 Base-Backbone interact. energy: -0.894 local terms energy: -199.316584 where: bonds (distance) C4'-P energy: -46.935 bonds (distance) P-C4' energy: -40.148 flat angles C4'-P-C4' energy: -40.515 flat angles P-C4'-P energy: -36.592 tors. eta vs tors. theta energy: -35.127 Dist. restrs. and SS energy: 2.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -513.804014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.804014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.025083 (E_RNA) where: Base-Base interactions energy: -310.551 where: short stacking energy: -156.756 Base-Backbone interact. energy: 2.630 local terms energy: -206.103973 where: bonds (distance) C4'-P energy: -38.637 bonds (distance) P-C4' energy: -49.151 flat angles C4'-P-C4' energy: -46.578 flat angles P-C4'-P energy: -27.749 tors. eta vs tors. theta energy: -43.989 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -475.127521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.127521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.174394 (E_RNA) where: Base-Base interactions energy: -290.073 where: short stacking energy: -148.206 Base-Backbone interact. energy: -0.123 local terms energy: -185.978811 where: bonds (distance) C4'-P energy: -37.474 bonds (distance) P-C4' energy: -37.176 flat angles C4'-P-C4' energy: -42.007 flat angles P-C4'-P energy: -32.512 tors. eta vs tors. theta energy: -36.810 Dist. restrs. and SS energy: 1.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -457.480883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.480883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.500470 (E_RNA) where: Base-Base interactions energy: -291.220 where: short stacking energy: -135.909 Base-Backbone interact. energy: 0.106 local terms energy: -167.386692 where: bonds (distance) C4'-P energy: -31.527 bonds (distance) P-C4' energy: -33.584 flat angles C4'-P-C4' energy: -50.658 flat angles P-C4'-P energy: -27.695 tors. eta vs tors. theta energy: -23.922 Dist. restrs. and SS energy: 1.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -449.580623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.580623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.497446 (E_RNA) where: Base-Base interactions energy: -288.110 where: short stacking energy: -131.631 Base-Backbone interact. energy: -2.299 local terms energy: -160.088519 where: bonds (distance) C4'-P energy: -33.814 bonds (distance) P-C4' energy: -43.115 flat angles C4'-P-C4' energy: -35.166 flat angles P-C4'-P energy: -22.308 tors. eta vs tors. theta energy: -25.686 Dist. restrs. and SS energy: 0.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -429.640736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.640736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.166667 (E_RNA) where: Base-Base interactions energy: -264.383 where: short stacking energy: -127.520 Base-Backbone interact. energy: 4.091 local terms energy: -169.874301 where: bonds (distance) C4'-P energy: -44.130 bonds (distance) P-C4' energy: -38.957 flat angles C4'-P-C4' energy: -39.774 flat angles P-C4'-P energy: -25.479 tors. eta vs tors. theta energy: -21.534 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -739.642617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.642617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.165202 (E_RNA) where: Base-Base interactions energy: -488.627 where: short stacking energy: -227.973 Base-Backbone interact. energy: -0.008 local terms energy: -251.529718 where: bonds (distance) C4'-P energy: -48.563 bonds (distance) P-C4' energy: -49.667 flat angles C4'-P-C4' energy: -50.622 flat angles P-C4'-P energy: -28.965 tors. eta vs tors. theta energy: -73.714 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -648.304491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.304491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.472558 (E_RNA) where: Base-Base interactions energy: -429.180 where: short stacking energy: -196.316 Base-Backbone interact. energy: -0.423 local terms energy: -218.869709 where: bonds (distance) C4'-P energy: -37.623 bonds (distance) P-C4' energy: -45.450 flat angles C4'-P-C4' energy: -53.011 flat angles P-C4'-P energy: -29.954 tors. eta vs tors. theta energy: -52.831 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -687.112198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.112198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.322166 (E_RNA) where: Base-Base interactions energy: -448.275 where: short stacking energy: -223.498 Base-Backbone interact. energy: -2.733 local terms energy: -236.314401 where: bonds (distance) C4'-P energy: -40.731 bonds (distance) P-C4' energy: -43.060 flat angles C4'-P-C4' energy: -50.587 flat angles P-C4'-P energy: -36.213 tors. eta vs tors. theta energy: -65.724 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -557.783149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.783149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.908319 (E_RNA) where: Base-Base interactions energy: -357.546 where: short stacking energy: -177.662 Base-Backbone interact. energy: -0.920 local terms energy: -199.442896 where: bonds (distance) C4'-P energy: -42.878 bonds (distance) P-C4' energy: -46.176 flat angles C4'-P-C4' energy: -41.131 flat angles P-C4'-P energy: -20.395 tors. eta vs tors. theta energy: -48.863 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -582.669021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.669021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.780269 (E_RNA) where: Base-Base interactions energy: -363.466 where: short stacking energy: -183.711 Base-Backbone interact. energy: -0.968 local terms energy: -218.346616 where: bonds (distance) C4'-P energy: -48.706 bonds (distance) P-C4' energy: -40.267 flat angles C4'-P-C4' energy: -51.216 flat angles P-C4'-P energy: -21.833 tors. eta vs tors. theta energy: -56.325 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -525.618560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.618560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.817900 (E_RNA) where: Base-Base interactions energy: -334.406 where: short stacking energy: -161.253 Base-Backbone interact. energy: -0.394 local terms energy: -191.017606 where: bonds (distance) C4'-P energy: -37.207 bonds (distance) P-C4' energy: -47.223 flat angles C4'-P-C4' energy: -42.566 flat angles P-C4'-P energy: -28.525 tors. eta vs tors. theta energy: -35.497 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -465.420890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.420890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.841614 (E_RNA) where: Base-Base interactions energy: -289.982 where: short stacking energy: -138.251 Base-Backbone interact. energy: 2.101 local terms energy: -177.960534 where: bonds (distance) C4'-P energy: -31.305 bonds (distance) P-C4' energy: -39.916 flat angles C4'-P-C4' energy: -45.183 flat angles P-C4'-P energy: -30.712 tors. eta vs tors. theta energy: -30.844 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -453.756186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.756186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.233004 (E_RNA) where: Base-Base interactions energy: -280.621 where: short stacking energy: -128.454 Base-Backbone interact. energy: -0.965 local terms energy: -172.646639 where: bonds (distance) C4'-P energy: -38.741 bonds (distance) P-C4' energy: -42.370 flat angles C4'-P-C4' energy: -44.045 flat angles P-C4'-P energy: -24.163 tors. eta vs tors. theta energy: -23.327 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -454.066683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.066683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.217515 (E_RNA) where: Base-Base interactions energy: -279.903 where: short stacking energy: -128.590 Base-Backbone interact. energy: 2.922 local terms energy: -177.236734 where: bonds (distance) C4'-P energy: -42.036 bonds (distance) P-C4' energy: -44.146 flat angles C4'-P-C4' energy: -37.848 flat angles P-C4'-P energy: -26.284 tors. eta vs tors. theta energy: -26.923 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -423.232379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.232379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.563373 (E_RNA) where: Base-Base interactions energy: -257.997 where: short stacking energy: -116.837 Base-Backbone interact. energy: -0.775 local terms energy: -165.790752 where: bonds (distance) C4'-P energy: -28.904 bonds (distance) P-C4' energy: -45.945 flat angles C4'-P-C4' energy: -42.933 flat angles P-C4'-P energy: -20.336 tors. eta vs tors. theta energy: -27.673 Dist. restrs. and SS energy: 1.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -761.595493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.595493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.723140 (E_RNA) where: Base-Base interactions energy: -509.498 where: short stacking energy: -248.630 Base-Backbone interact. energy: -1.205 local terms energy: -251.020255 where: bonds (distance) C4'-P energy: -35.675 bonds (distance) P-C4' energy: -46.666 flat angles C4'-P-C4' energy: -54.908 flat angles P-C4'-P energy: -36.952 tors. eta vs tors. theta energy: -76.820 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -633.740523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.740523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.398550 (E_RNA) where: Base-Base interactions energy: -407.191 where: short stacking energy: -198.311 Base-Backbone interact. energy: -2.422 local terms energy: -224.784957 where: bonds (distance) C4'-P energy: -44.586 bonds (distance) P-C4' energy: -45.014 flat angles C4'-P-C4' energy: -44.834 flat angles P-C4'-P energy: -34.767 tors. eta vs tors. theta energy: -55.583 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -644.101545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.101545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.682280 (E_RNA) where: Base-Base interactions energy: -399.712 where: short stacking energy: -200.389 Base-Backbone interact. energy: -1.997 local terms energy: -242.973200 where: bonds (distance) C4'-P energy: -51.242 bonds (distance) P-C4' energy: -48.648 flat angles C4'-P-C4' energy: -48.715 flat angles P-C4'-P energy: -37.635 tors. eta vs tors. theta energy: -56.733 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -587.454191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.454191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.554654 (E_RNA) where: Base-Base interactions energy: -369.121 where: short stacking energy: -182.978 Base-Backbone interact. energy: -0.332 local terms energy: -218.101695 where: bonds (distance) C4'-P energy: -44.218 bonds (distance) P-C4' energy: -42.131 flat angles C4'-P-C4' energy: -54.107 flat angles P-C4'-P energy: -28.708 tors. eta vs tors. theta energy: -48.938 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -548.416591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.416591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.776361 (E_RNA) where: Base-Base interactions energy: -351.137 where: short stacking energy: -163.235 Base-Backbone interact. energy: -0.858 local terms energy: -196.780705 where: bonds (distance) C4'-P energy: -45.969 bonds (distance) P-C4' energy: -41.988 flat angles C4'-P-C4' energy: -39.734 flat angles P-C4'-P energy: -27.303 tors. eta vs tors. theta energy: -41.786 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -492.818524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.818524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.068161 (E_RNA) where: Base-Base interactions energy: -278.786 where: short stacking energy: -132.990 Base-Backbone interact. energy: 0.151 local terms energy: -214.433040 where: bonds (distance) C4'-P energy: -47.948 bonds (distance) P-C4' energy: -48.217 flat angles C4'-P-C4' energy: -47.505 flat angles P-C4'-P energy: -33.595 tors. eta vs tors. theta energy: -37.168 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -475.931948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.931948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.700029 (E_RNA) where: Base-Base interactions energy: -305.070 where: short stacking energy: -135.194 Base-Backbone interact. energy: 0.110 local terms energy: -171.739904 where: bonds (distance) C4'-P energy: -32.124 bonds (distance) P-C4' energy: -39.826 flat angles C4'-P-C4' energy: -36.346 flat angles P-C4'-P energy: -31.091 tors. eta vs tors. theta energy: -32.353 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -433.911324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.911324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.462906 (E_RNA) where: Base-Base interactions energy: -274.204 where: short stacking energy: -144.232 Base-Backbone interact. energy: -0.259 local terms energy: -160.000075 where: bonds (distance) C4'-P energy: -29.906 bonds (distance) P-C4' energy: -34.125 flat angles C4'-P-C4' energy: -38.687 flat angles P-C4'-P energy: -29.535 tors. eta vs tors. theta energy: -27.747 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -462.047791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.047791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.198360 (E_RNA) where: Base-Base interactions energy: -282.085 where: short stacking energy: -124.059 Base-Backbone interact. energy: -1.100 local terms energy: -179.012825 where: bonds (distance) C4'-P energy: -26.445 bonds (distance) P-C4' energy: -43.435 flat angles C4'-P-C4' energy: -49.016 flat angles P-C4'-P energy: -25.030 tors. eta vs tors. theta energy: -35.087 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -432.243899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.243899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.070745 (E_RNA) where: Base-Base interactions energy: -277.309 where: short stacking energy: -121.688 Base-Backbone interact. energy: 2.059 local terms energy: -157.820518 where: bonds (distance) C4'-P energy: -35.927 bonds (distance) P-C4' energy: -36.742 flat angles C4'-P-C4' energy: -39.523 flat angles P-C4'-P energy: -30.974 tors. eta vs tors. theta energy: -14.655 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -733.282311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.282311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.052435 (E_RNA) where: Base-Base interactions energy: -486.877 where: short stacking energy: -226.186 Base-Backbone interact. energy: -0.802 local terms energy: -246.372668 where: bonds (distance) C4'-P energy: -44.639 bonds (distance) P-C4' energy: -52.596 flat angles C4'-P-C4' energy: -48.892 flat angles P-C4'-P energy: -33.285 tors. eta vs tors. theta energy: -66.960 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -665.577977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.577977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.562050 (E_RNA) where: Base-Base interactions energy: -426.324 where: short stacking energy: -201.141 Base-Backbone interact. energy: -0.064 local terms energy: -240.173709 where: bonds (distance) C4'-P energy: -51.295 bonds (distance) P-C4' energy: -46.306 flat angles C4'-P-C4' energy: -46.083 flat angles P-C4'-P energy: -37.180 tors. eta vs tors. theta energy: -59.310 Dist. restrs. and SS energy: 0.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -622.429136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.429136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.615770 (E_RNA) where: Base-Base interactions energy: -407.606 where: short stacking energy: -180.833 Base-Backbone interact. energy: -2.685 local terms energy: -212.324095 where: bonds (distance) C4'-P energy: -36.660 bonds (distance) P-C4' energy: -44.667 flat angles C4'-P-C4' energy: -43.946 flat angles P-C4'-P energy: -32.261 tors. eta vs tors. theta energy: -54.790 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -569.360478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.360478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.731662 (E_RNA) where: Base-Base interactions energy: -365.060 where: short stacking energy: -176.423 Base-Backbone interact. energy: 2.324 local terms energy: -206.995490 where: bonds (distance) C4'-P energy: -42.889 bonds (distance) P-C4' energy: -44.522 flat angles C4'-P-C4' energy: -42.596 flat angles P-C4'-P energy: -27.296 tors. eta vs tors. theta energy: -49.691 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -541.815249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.815249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.269673 (E_RNA) where: Base-Base interactions energy: -322.515 where: short stacking energy: -157.106 Base-Backbone interact. energy: -1.065 local terms energy: -218.689213 where: bonds (distance) C4'-P energy: -38.910 bonds (distance) P-C4' energy: -51.133 flat angles C4'-P-C4' energy: -48.055 flat angles P-C4'-P energy: -35.850 tors. eta vs tors. theta energy: -44.741 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -528.456143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.456143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.096891 (E_RNA) where: Base-Base interactions energy: -343.041 where: short stacking energy: -163.471 Base-Backbone interact. energy: -0.543 local terms energy: -186.512974 where: bonds (distance) C4'-P energy: -35.139 bonds (distance) P-C4' energy: -42.949 flat angles C4'-P-C4' energy: -43.754 flat angles P-C4'-P energy: -31.134 tors. eta vs tors. theta energy: -33.536 Dist. restrs. and SS energy: 1.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -508.986602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.986602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.488303 (E_RNA) where: Base-Base interactions energy: -325.247 where: short stacking energy: -160.184 Base-Backbone interact. energy: 0.228 local terms energy: -184.468501 where: bonds (distance) C4'-P energy: -32.488 bonds (distance) P-C4' energy: -37.555 flat angles C4'-P-C4' energy: -45.041 flat angles P-C4'-P energy: -30.488 tors. eta vs tors. theta energy: -38.897 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -480.624791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.624791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.441345 (E_RNA) where: Base-Base interactions energy: -301.047 where: short stacking energy: -148.442 Base-Backbone interact. energy: -1.137 local terms energy: -179.257003 where: bonds (distance) C4'-P energy: -39.156 bonds (distance) P-C4' energy: -37.562 flat angles C4'-P-C4' energy: -33.004 flat angles P-C4'-P energy: -34.538 tors. eta vs tors. theta energy: -34.996 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -453.040052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.040052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.872448 (E_RNA) where: Base-Base interactions energy: -282.679 where: short stacking energy: -136.486 Base-Backbone interact. energy: -0.378 local terms energy: -170.815101 where: bonds (distance) C4'-P energy: -30.191 bonds (distance) P-C4' energy: -39.871 flat angles C4'-P-C4' energy: -40.666 flat angles P-C4'-P energy: -27.195 tors. eta vs tors. theta energy: -32.893 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -414.385083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.385083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.621766 (E_RNA) where: Base-Base interactions energy: -254.127 where: short stacking energy: -108.909 Base-Backbone interact. energy: -0.662 local terms energy: -159.832689 where: bonds (distance) C4'-P energy: -37.266 bonds (distance) P-C4' energy: -40.773 flat angles C4'-P-C4' energy: -43.554 flat angles P-C4'-P energy: -21.905 tors. eta vs tors. theta energy: -16.335 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -763.357235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.357235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.872120 (E_RNA) where: Base-Base interactions energy: -509.233 where: short stacking energy: -238.576 Base-Backbone interact. energy: -0.417 local terms energy: -254.221762 where: bonds (distance) C4'-P energy: -47.935 bonds (distance) P-C4' energy: -56.628 flat angles C4'-P-C4' energy: -44.611 flat angles P-C4'-P energy: -35.472 tors. eta vs tors. theta energy: -69.577 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -675.004184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.004184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.321155 (E_RNA) where: Base-Base interactions energy: -433.621 where: short stacking energy: -214.088 Base-Backbone interact. energy: -0.703 local terms energy: -240.997200 where: bonds (distance) C4'-P energy: -49.358 bonds (distance) P-C4' energy: -48.124 flat angles C4'-P-C4' energy: -52.856 flat angles P-C4'-P energy: -33.831 tors. eta vs tors. theta energy: -56.827 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -624.706241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.706241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.037797 (E_RNA) where: Base-Base interactions energy: -392.940 where: short stacking energy: -189.939 Base-Backbone interact. energy: -1.687 local terms energy: -230.410427 where: bonds (distance) C4'-P energy: -45.211 bonds (distance) P-C4' energy: -45.801 flat angles C4'-P-C4' energy: -48.907 flat angles P-C4'-P energy: -33.730 tors. eta vs tors. theta energy: -56.760 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -552.889128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.889128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.552769 (E_RNA) where: Base-Base interactions energy: -336.447 where: short stacking energy: -172.452 Base-Backbone interact. energy: -1.010 local terms energy: -216.095560 where: bonds (distance) C4'-P energy: -44.472 bonds (distance) P-C4' energy: -47.999 flat angles C4'-P-C4' energy: -48.559 flat angles P-C4'-P energy: -32.318 tors. eta vs tors. theta energy: -42.747 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -540.558044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.558044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.708485 (E_RNA) where: Base-Base interactions energy: -347.458 where: short stacking energy: -156.811 Base-Backbone interact. energy: 0.976 local terms energy: -194.225813 where: bonds (distance) C4'-P energy: -34.982 bonds (distance) P-C4' energy: -42.051 flat angles C4'-P-C4' energy: -41.285 flat angles P-C4'-P energy: -35.587 tors. eta vs tors. theta energy: -40.322 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -542.327143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.327143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.671770 (E_RNA) where: Base-Base interactions energy: -355.715 where: short stacking energy: -173.342 Base-Backbone interact. energy: -0.118 local terms energy: -186.839065 where: bonds (distance) C4'-P energy: -38.607 bonds (distance) P-C4' energy: -38.427 flat angles C4'-P-C4' energy: -41.736 flat angles P-C4'-P energy: -21.616 tors. eta vs tors. theta energy: -46.453 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -515.079429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.079429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.382240 (E_RNA) where: Base-Base interactions energy: -328.276 where: short stacking energy: -156.672 Base-Backbone interact. energy: -0.690 local terms energy: -186.416594 where: bonds (distance) C4'-P energy: -34.708 bonds (distance) P-C4' energy: -34.413 flat angles C4'-P-C4' energy: -46.605 flat angles P-C4'-P energy: -27.739 tors. eta vs tors. theta energy: -42.952 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -464.983613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.983613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.667830 (E_RNA) where: Base-Base interactions energy: -293.185 where: short stacking energy: -134.220 Base-Backbone interact. energy: -0.462 local terms energy: -172.020677 where: bonds (distance) C4'-P energy: -45.512 bonds (distance) P-C4' energy: -38.023 flat angles C4'-P-C4' energy: -39.750 flat angles P-C4'-P energy: -21.288 tors. eta vs tors. theta energy: -27.447 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -458.297547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.297547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.442278 (E_RNA) where: Base-Base interactions energy: -284.772 where: short stacking energy: -135.852 Base-Backbone interact. energy: -0.050 local terms energy: -173.619670 where: bonds (distance) C4'-P energy: -40.546 bonds (distance) P-C4' energy: -36.765 flat angles C4'-P-C4' energy: -42.552 flat angles P-C4'-P energy: -17.858 tors. eta vs tors. theta energy: -35.898 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -410.025238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.025238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.322790 (E_RNA) where: Base-Base interactions energy: -250.653 where: short stacking energy: -108.857 Base-Backbone interact. energy: 2.553 local terms energy: -162.223121 where: bonds (distance) C4'-P energy: -41.774 bonds (distance) P-C4' energy: -38.884 flat angles C4'-P-C4' energy: -39.127 flat angles P-C4'-P energy: -24.248 tors. eta vs tors. theta energy: -18.189 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -766.475345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.475345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.648626 (E_RNA) where: Base-Base interactions energy: -518.327 where: short stacking energy: -243.681 Base-Backbone interact. energy: 1.575 local terms energy: -249.897186 where: bonds (distance) C4'-P energy: -49.835 bonds (distance) P-C4' energy: -47.801 flat angles C4'-P-C4' energy: -51.123 flat angles P-C4'-P energy: -31.196 tors. eta vs tors. theta energy: -69.942 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -647.178182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.178182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.253333 (E_RNA) where: Base-Base interactions energy: -412.814 where: short stacking energy: -190.759 Base-Backbone interact. energy: -1.991 local terms energy: -232.448521 where: bonds (distance) C4'-P energy: -43.840 bonds (distance) P-C4' energy: -45.214 flat angles C4'-P-C4' energy: -51.708 flat angles P-C4'-P energy: -37.498 tors. eta vs tors. theta energy: -54.189 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -603.485531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.485531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.639037 (E_RNA) where: Base-Base interactions energy: -386.882 where: short stacking energy: -192.232 Base-Backbone interact. energy: -0.120 local terms energy: -216.637578 where: bonds (distance) C4'-P energy: -42.487 bonds (distance) P-C4' energy: -36.625 flat angles C4'-P-C4' energy: -54.694 flat angles P-C4'-P energy: -33.356 tors. eta vs tors. theta energy: -49.475 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -564.047299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.047299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.266109 (E_RNA) where: Base-Base interactions energy: -351.351 where: short stacking energy: -171.086 Base-Backbone interact. energy: 0.281 local terms energy: -214.195950 where: bonds (distance) C4'-P energy: -35.906 bonds (distance) P-C4' energy: -43.730 flat angles C4'-P-C4' energy: -49.716 flat angles P-C4'-P energy: -40.395 tors. eta vs tors. theta energy: -44.448 Dist. restrs. and SS energy: 1.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -530.941290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.941290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.778556 (E_RNA) where: Base-Base interactions energy: -329.706 where: short stacking energy: -148.541 Base-Backbone interact. energy: -0.576 local terms energy: -201.497031 where: bonds (distance) C4'-P energy: -39.397 bonds (distance) P-C4' energy: -52.993 flat angles C4'-P-C4' energy: -44.771 flat angles P-C4'-P energy: -20.721 tors. eta vs tors. theta energy: -43.615 Dist. restrs. and SS energy: 0.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -520.400075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.400075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.963812 (E_RNA) where: Base-Base interactions energy: -322.764 where: short stacking energy: -158.087 Base-Backbone interact. energy: -0.723 local terms energy: -197.476930 where: bonds (distance) C4'-P energy: -41.033 bonds (distance) P-C4' energy: -49.475 flat angles C4'-P-C4' energy: -41.628 flat angles P-C4'-P energy: -30.987 tors. eta vs tors. theta energy: -34.354 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -469.577063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.577063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.857492 (E_RNA) where: Base-Base interactions energy: -280.764 where: short stacking energy: -125.869 Base-Backbone interact. energy: -0.503 local terms energy: -189.590724 where: bonds (distance) C4'-P energy: -44.768 bonds (distance) P-C4' energy: -48.493 flat angles C4'-P-C4' energy: -43.679 flat angles P-C4'-P energy: -28.004 tors. eta vs tors. theta energy: -24.647 Dist. restrs. and SS energy: 1.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -463.624435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.624435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.074465 (E_RNA) where: Base-Base interactions energy: -301.938 where: short stacking energy: -144.823 Base-Backbone interact. energy: -0.331 local terms energy: -161.805297 where: bonds (distance) C4'-P energy: -28.923 bonds (distance) P-C4' energy: -41.829 flat angles C4'-P-C4' energy: -36.048 flat angles P-C4'-P energy: -23.558 tors. eta vs tors. theta energy: -31.448 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -431.718950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.718950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.121999 (E_RNA) where: Base-Base interactions energy: -280.965 where: short stacking energy: -124.336 Base-Backbone interact. energy: -0.213 local terms energy: -150.944264 where: bonds (distance) C4'-P energy: -43.845 bonds (distance) P-C4' energy: -23.096 flat angles C4'-P-C4' energy: -46.917 flat angles P-C4'-P energy: -11.715 tors. eta vs tors. theta energy: -25.372 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -412.201925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.201925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.227727 (E_RNA) where: Base-Base interactions energy: -254.320 where: short stacking energy: -123.292 Base-Backbone interact. energy: -0.674 local terms energy: -159.233558 where: bonds (distance) C4'-P energy: -31.972 bonds (distance) P-C4' energy: -41.741 flat angles C4'-P-C4' energy: -38.728 flat angles P-C4'-P energy: -23.267 tors. eta vs tors. theta energy: -23.526 Dist. restrs. and SS energy: 2.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -741.646433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.646433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.014044 (E_RNA) where: Base-Base interactions energy: -492.226 where: short stacking energy: -224.930 Base-Backbone interact. energy: -0.082 local terms energy: -249.706072 where: bonds (distance) C4'-P energy: -49.396 bonds (distance) P-C4' energy: -48.781 flat angles C4'-P-C4' energy: -47.555 flat angles P-C4'-P energy: -34.602 tors. eta vs tors. theta energy: -69.372 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -619.810679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.810679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.042655 (E_RNA) where: Base-Base interactions energy: -406.530 where: short stacking energy: -202.058 Base-Backbone interact. energy: -1.302 local terms energy: -212.211047 where: bonds (distance) C4'-P energy: -37.426 bonds (distance) P-C4' energy: -49.402 flat angles C4'-P-C4' energy: -51.213 flat angles P-C4'-P energy: -20.839 tors. eta vs tors. theta energy: -53.331 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -646.939989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.939989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.103730 (E_RNA) where: Base-Base interactions energy: -402.795 where: short stacking energy: -178.507 Base-Backbone interact. energy: -2.747 local terms energy: -242.561698 where: bonds (distance) C4'-P energy: -45.632 bonds (distance) P-C4' energy: -50.039 flat angles C4'-P-C4' energy: -48.915 flat angles P-C4'-P energy: -36.512 tors. eta vs tors. theta energy: -61.464 Dist. restrs. and SS energy: 1.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -597.222738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.222738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.647748 (E_RNA) where: Base-Base interactions energy: -375.925 where: short stacking energy: -193.870 Base-Backbone interact. energy: -0.814 local terms energy: -220.908779 where: bonds (distance) C4'-P energy: -43.153 bonds (distance) P-C4' energy: -41.348 flat angles C4'-P-C4' energy: -44.062 flat angles P-C4'-P energy: -36.416 tors. eta vs tors. theta energy: -55.931 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -539.219176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.219176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.758652 (E_RNA) where: Base-Base interactions energy: -345.285 where: short stacking energy: -175.370 Base-Backbone interact. energy: -0.288 local terms energy: -194.186067 where: bonds (distance) C4'-P energy: -38.633 bonds (distance) P-C4' energy: -41.571 flat angles C4'-P-C4' energy: -38.878 flat angles P-C4'-P energy: -26.619 tors. eta vs tors. theta energy: -48.485 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -514.370151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.370151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.837040 (E_RNA) where: Base-Base interactions energy: -315.020 where: short stacking energy: -161.270 Base-Backbone interact. energy: -0.647 local terms energy: -199.170319 where: bonds (distance) C4'-P energy: -39.699 bonds (distance) P-C4' energy: -32.895 flat angles C4'-P-C4' energy: -52.156 flat angles P-C4'-P energy: -28.991 tors. eta vs tors. theta energy: -45.430 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -510.643243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.643243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.552799 (E_RNA) where: Base-Base interactions energy: -314.960 where: short stacking energy: -145.246 Base-Backbone interact. energy: 0.327 local terms energy: -196.919739 where: bonds (distance) C4'-P energy: -42.410 bonds (distance) P-C4' energy: -31.406 flat angles C4'-P-C4' energy: -45.975 flat angles P-C4'-P energy: -35.847 tors. eta vs tors. theta energy: -41.282 Dist. restrs. and SS energy: 0.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -448.550655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.550655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.780576 (E_RNA) where: Base-Base interactions energy: -270.530 where: short stacking energy: -122.611 Base-Backbone interact. energy: -1.493 local terms energy: -176.757905 where: bonds (distance) C4'-P energy: -43.385 bonds (distance) P-C4' energy: -31.255 flat angles C4'-P-C4' energy: -42.170 flat angles P-C4'-P energy: -27.314 tors. eta vs tors. theta energy: -32.634 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -442.862087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.862087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.503729 (E_RNA) where: Base-Base interactions energy: -278.710 where: short stacking energy: -131.521 Base-Backbone interact. energy: -0.467 local terms energy: -164.326858 where: bonds (distance) C4'-P energy: -33.469 bonds (distance) P-C4' energy: -43.033 flat angles C4'-P-C4' energy: -31.441 flat angles P-C4'-P energy: -26.665 tors. eta vs tors. theta energy: -29.719 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -415.516882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.516882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.361999 (E_RNA) where: Base-Base interactions energy: -248.879 where: short stacking energy: -120.176 Base-Backbone interact. energy: 0.030 local terms energy: -167.512847 where: bonds (distance) C4'-P energy: -40.727 bonds (distance) P-C4' energy: -43.047 flat angles C4'-P-C4' energy: -37.229 flat angles P-C4'-P energy: -26.867 tors. eta vs tors. theta energy: -19.642 Dist. restrs. and SS energy: 0.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -748.807456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.807456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.161728 (E_RNA) where: Base-Base interactions energy: -505.460 where: short stacking energy: -241.694 Base-Backbone interact. energy: 1.833 local terms energy: -245.534929 where: bonds (distance) C4'-P energy: -47.275 bonds (distance) P-C4' energy: -49.183 flat angles C4'-P-C4' energy: -45.156 flat angles P-C4'-P energy: -30.154 tors. eta vs tors. theta energy: -73.768 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -628.757433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.757433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.038731 (E_RNA) where: Base-Base interactions energy: -391.682 where: short stacking energy: -201.493 Base-Backbone interact. energy: 0.834 local terms energy: -238.191547 where: bonds (distance) C4'-P energy: -50.093 bonds (distance) P-C4' energy: -42.784 flat angles C4'-P-C4' energy: -51.076 flat angles P-C4'-P energy: -30.374 tors. eta vs tors. theta energy: -63.866 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -608.062153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.062153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.567306 (E_RNA) where: Base-Base interactions energy: -381.038 where: short stacking energy: -191.639 Base-Backbone interact. energy: 2.573 local terms energy: -230.103053 where: bonds (distance) C4'-P energy: -40.196 bonds (distance) P-C4' energy: -51.508 flat angles C4'-P-C4' energy: -50.140 flat angles P-C4'-P energy: -34.690 tors. eta vs tors. theta energy: -53.568 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -613.511860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.511860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.890523 (E_RNA) where: Base-Base interactions energy: -388.466 where: short stacking energy: -176.310 Base-Backbone interact. energy: -1.954 local terms energy: -223.471070 where: bonds (distance) C4'-P energy: -42.849 bonds (distance) P-C4' energy: -47.846 flat angles C4'-P-C4' energy: -48.497 flat angles P-C4'-P energy: -37.849 tors. eta vs tors. theta energy: -46.430 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -539.103875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.103875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.503009 (E_RNA) where: Base-Base interactions energy: -338.660 where: short stacking energy: -164.084 Base-Backbone interact. energy: 0.185 local terms energy: -201.028724 where: bonds (distance) C4'-P energy: -36.222 bonds (distance) P-C4' energy: -44.569 flat angles C4'-P-C4' energy: -51.237 flat angles P-C4'-P energy: -31.161 tors. eta vs tors. theta energy: -37.839 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -530.334724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.334724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.956612 (E_RNA) where: Base-Base interactions energy: -322.983 where: short stacking energy: -149.731 Base-Backbone interact. energy: -0.403 local terms energy: -207.570537 where: bonds (distance) C4'-P energy: -45.626 bonds (distance) P-C4' energy: -45.073 flat angles C4'-P-C4' energy: -43.737 flat angles P-C4'-P energy: -32.916 tors. eta vs tors. theta energy: -40.218 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -461.323028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.323028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.558871 (E_RNA) where: Base-Base interactions energy: -281.133 where: short stacking energy: -135.224 Base-Backbone interact. energy: 0.424 local terms energy: -180.850597 where: bonds (distance) C4'-P energy: -30.169 bonds (distance) P-C4' energy: -44.122 flat angles C4'-P-C4' energy: -47.204 flat angles P-C4'-P energy: -33.064 tors. eta vs tors. theta energy: -26.291 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -474.295590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.295590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.957953 (E_RNA) where: Base-Base interactions energy: -294.483 where: short stacking energy: -146.631 Base-Backbone interact. energy: -0.726 local terms energy: -179.749399 where: bonds (distance) C4'-P energy: -30.672 bonds (distance) P-C4' energy: -40.338 flat angles C4'-P-C4' energy: -45.701 flat angles P-C4'-P energy: -27.644 tors. eta vs tors. theta energy: -35.394 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -420.828302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.828302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.688179 (E_RNA) where: Base-Base interactions energy: -263.848 where: short stacking energy: -129.266 Base-Backbone interact. energy: 0.034 local terms energy: -157.873861 where: bonds (distance) C4'-P energy: -33.577 bonds (distance) P-C4' energy: -33.213 flat angles C4'-P-C4' energy: -41.330 flat angles P-C4'-P energy: -21.783 tors. eta vs tors. theta energy: -27.970 Dist. restrs. and SS energy: 0.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -423.818173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.818173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.573661 (E_RNA) where: Base-Base interactions energy: -237.368 where: short stacking energy: -106.376 Base-Backbone interact. energy: 0.067 local terms energy: -187.273210 where: bonds (distance) C4'-P energy: -47.256 bonds (distance) P-C4' energy: -35.778 flat angles C4'-P-C4' energy: -43.170 flat angles P-C4'-P energy: -26.454 tors. eta vs tors. theta energy: -34.615 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -751.424866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.424866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.429149 (E_RNA) where: Base-Base interactions energy: -502.702 where: short stacking energy: -230.363 Base-Backbone interact. energy: -2.351 local terms energy: -247.375805 where: bonds (distance) C4'-P energy: -41.740 bonds (distance) P-C4' energy: -44.115 flat angles C4'-P-C4' energy: -52.600 flat angles P-C4'-P energy: -38.899 tors. eta vs tors. theta energy: -70.021 Dist. restrs. and SS energy: 1.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -616.773593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.773593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.437362 (E_RNA) where: Base-Base interactions energy: -392.268 where: short stacking energy: -200.776 Base-Backbone interact. energy: -0.345 local terms energy: -224.824354 where: bonds (distance) C4'-P energy: -50.579 bonds (distance) P-C4' energy: -41.116 flat angles C4'-P-C4' energy: -48.843 flat angles P-C4'-P energy: -32.481 tors. eta vs tors. theta energy: -51.805 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -589.478897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.478897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.804858 (E_RNA) where: Base-Base interactions energy: -365.207 where: short stacking energy: -192.743 Base-Backbone interact. energy: -0.252 local terms energy: -224.346402 where: bonds (distance) C4'-P energy: -47.154 bonds (distance) P-C4' energy: -42.287 flat angles C4'-P-C4' energy: -45.513 flat angles P-C4'-P energy: -33.521 tors. eta vs tors. theta energy: -55.870 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -605.380568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.380568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.953065 (E_RNA) where: Base-Base interactions energy: -389.325 where: short stacking energy: -173.103 Base-Backbone interact. energy: -2.815 local terms energy: -213.812982 where: bonds (distance) C4'-P energy: -44.015 bonds (distance) P-C4' energy: -45.226 flat angles C4'-P-C4' energy: -46.078 flat angles P-C4'-P energy: -33.167 tors. eta vs tors. theta energy: -45.327 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -552.737145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.737145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.005839 (E_RNA) where: Base-Base interactions energy: -354.497 where: short stacking energy: -173.996 Base-Backbone interact. energy: -0.680 local terms energy: -198.829505 where: bonds (distance) C4'-P energy: -42.454 bonds (distance) P-C4' energy: -37.623 flat angles C4'-P-C4' energy: -42.821 flat angles P-C4'-P energy: -31.492 tors. eta vs tors. theta energy: -44.439 Dist. restrs. and SS energy: 1.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -508.797110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.797110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.072607 (E_RNA) where: Base-Base interactions energy: -319.035 where: short stacking energy: -162.415 Base-Backbone interact. energy: -0.238 local terms energy: -189.798851 where: bonds (distance) C4'-P energy: -37.432 bonds (distance) P-C4' energy: -38.402 flat angles C4'-P-C4' energy: -45.254 flat angles P-C4'-P energy: -30.375 tors. eta vs tors. theta energy: -38.336 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -467.641218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.641218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.127284 (E_RNA) where: Base-Base interactions energy: -287.151 where: short stacking energy: -133.197 Base-Backbone interact. energy: -1.439 local terms energy: -179.537249 where: bonds (distance) C4'-P energy: -38.894 bonds (distance) P-C4' energy: -41.783 flat angles C4'-P-C4' energy: -41.196 flat angles P-C4'-P energy: -32.728 tors. eta vs tors. theta energy: -24.936 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -454.638206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.638206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.404103 (E_RNA) where: Base-Base interactions energy: -271.400 where: short stacking energy: -136.000 Base-Backbone interact. energy: -1.316 local terms energy: -182.688043 where: bonds (distance) C4'-P energy: -45.082 bonds (distance) P-C4' energy: -42.642 flat angles C4'-P-C4' energy: -40.478 flat angles P-C4'-P energy: -28.147 tors. eta vs tors. theta energy: -26.339 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -459.247588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.247588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.359274 (E_RNA) where: Base-Base interactions energy: -280.407 where: short stacking energy: -130.627 Base-Backbone interact. energy: -0.811 local terms energy: -179.140874 where: bonds (distance) C4'-P energy: -31.018 bonds (distance) P-C4' energy: -41.328 flat angles C4'-P-C4' energy: -38.297 flat angles P-C4'-P energy: -28.754 tors. eta vs tors. theta energy: -39.744 Dist. restrs. and SS energy: 1.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -396.260823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.260823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.507786 (E_RNA) where: Base-Base interactions energy: -233.313 where: short stacking energy: -100.466 Base-Backbone interact. energy: 0.531 local terms energy: -163.726674 where: bonds (distance) C4'-P energy: -42.489 bonds (distance) P-C4' energy: -40.246 flat angles C4'-P-C4' energy: -45.161 flat angles P-C4'-P energy: -17.995 tors. eta vs tors. theta energy: -17.836 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -750.532016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.532016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.187742 (E_RNA) where: Base-Base interactions energy: -513.119 where: short stacking energy: -243.741 Base-Backbone interact. energy: 3.377 local terms energy: -241.445516 where: bonds (distance) C4'-P energy: -42.737 bonds (distance) P-C4' energy: -50.209 flat angles C4'-P-C4' energy: -51.114 flat angles P-C4'-P energy: -34.882 tors. eta vs tors. theta energy: -62.504 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -620.618123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.618123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.287799 (E_RNA) where: Base-Base interactions energy: -388.825 where: short stacking energy: -192.357 Base-Backbone interact. energy: -0.309 local terms energy: -232.153012 where: bonds (distance) C4'-P energy: -45.311 bonds (distance) P-C4' energy: -47.739 flat angles C4'-P-C4' energy: -53.556 flat angles P-C4'-P energy: -29.423 tors. eta vs tors. theta energy: -56.123 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -601.548165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.548165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.671425 (E_RNA) where: Base-Base interactions energy: -375.320 where: short stacking energy: -180.217 Base-Backbone interact. energy: -0.937 local terms energy: -225.414190 where: bonds (distance) C4'-P energy: -45.971 bonds (distance) P-C4' energy: -52.398 flat angles C4'-P-C4' energy: -44.548 flat angles P-C4'-P energy: -35.016 tors. eta vs tors. theta energy: -47.482 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -570.685395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.685395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.252604 (E_RNA) where: Base-Base interactions energy: -348.833 where: short stacking energy: -196.319 Base-Backbone interact. energy: -0.198 local terms energy: -222.221389 where: bonds (distance) C4'-P energy: -46.248 bonds (distance) P-C4' energy: -44.585 flat angles C4'-P-C4' energy: -47.242 flat angles P-C4'-P energy: -32.311 tors. eta vs tors. theta energy: -51.836 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -574.458025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.458025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.031058 (E_RNA) where: Base-Base interactions energy: -380.782 where: short stacking energy: -181.825 Base-Backbone interact. energy: -0.363 local terms energy: -193.886342 where: bonds (distance) C4'-P energy: -42.876 bonds (distance) P-C4' energy: -28.678 flat angles C4'-P-C4' energy: -46.836 flat angles P-C4'-P energy: -28.860 tors. eta vs tors. theta energy: -46.636 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -533.511619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.511619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.592909 (E_RNA) where: Base-Base interactions energy: -338.239 where: short stacking energy: -171.802 Base-Backbone interact. energy: -0.600 local terms energy: -194.753893 where: bonds (distance) C4'-P energy: -45.769 bonds (distance) P-C4' energy: -43.477 flat angles C4'-P-C4' energy: -38.834 flat angles P-C4'-P energy: -25.128 tors. eta vs tors. theta energy: -41.546 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -450.774610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.774610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.313071 (E_RNA) where: Base-Base interactions energy: -290.362 where: short stacking energy: -140.193 Base-Backbone interact. energy: -0.571 local terms energy: -160.379659 where: bonds (distance) C4'-P energy: -44.305 bonds (distance) P-C4' energy: -37.581 flat angles C4'-P-C4' energy: -29.624 flat angles P-C4'-P energy: -20.436 tors. eta vs tors. theta energy: -28.434 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -459.502037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.502037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.216505 (E_RNA) where: Base-Base interactions energy: -286.275 where: short stacking energy: -138.296 Base-Backbone interact. energy: -0.444 local terms energy: -174.497100 where: bonds (distance) C4'-P energy: -42.111 bonds (distance) P-C4' energy: -40.879 flat angles C4'-P-C4' energy: -39.093 flat angles P-C4'-P energy: -21.399 tors. eta vs tors. theta energy: -31.016 Dist. restrs. and SS energy: 1.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -469.438067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.438067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.620754 (E_RNA) where: Base-Base interactions energy: -299.679 where: short stacking energy: -147.375 Base-Backbone interact. energy: -0.918 local terms energy: -171.023562 where: bonds (distance) C4'-P energy: -41.838 bonds (distance) P-C4' energy: -30.607 flat angles C4'-P-C4' energy: -31.625 flat angles P-C4'-P energy: -30.643 tors. eta vs tors. theta energy: -36.311 Dist. restrs. and SS energy: 2.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -433.120953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.120953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.732989 (E_RNA) where: Base-Base interactions energy: -268.806 where: short stacking energy: -115.640 Base-Backbone interact. energy: -0.685 local terms energy: -164.242135 where: bonds (distance) C4'-P energy: -39.734 bonds (distance) P-C4' energy: -30.486 flat angles C4'-P-C4' energy: -40.893 flat angles P-C4'-P energy: -24.918 tors. eta vs tors. theta energy: -28.211 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -756.349112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.349112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.094869 (E_RNA) where: Base-Base interactions energy: -509.286 where: short stacking energy: -224.705 Base-Backbone interact. energy: 0.899 local terms energy: -248.708285 where: bonds (distance) C4'-P energy: -44.973 bonds (distance) P-C4' energy: -52.614 flat angles C4'-P-C4' energy: -52.355 flat angles P-C4'-P energy: -32.762 tors. eta vs tors. theta energy: -66.004 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -601.176844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.176844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.808458 (E_RNA) where: Base-Base interactions energy: -361.269 where: short stacking energy: -193.994 Base-Backbone interact. energy: 0.718 local terms energy: -241.257871 where: bonds (distance) C4'-P energy: -43.613 bonds (distance) P-C4' energy: -53.830 flat angles C4'-P-C4' energy: -53.443 flat angles P-C4'-P energy: -38.026 tors. eta vs tors. theta energy: -52.345 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -616.480614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.480614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.545037 (E_RNA) where: Base-Base interactions energy: -397.870 where: short stacking energy: -186.050 Base-Backbone interact. energy: 1.144 local terms energy: -219.819311 where: bonds (distance) C4'-P energy: -47.270 bonds (distance) P-C4' energy: -41.953 flat angles C4'-P-C4' energy: -45.155 flat angles P-C4'-P energy: -31.294 tors. eta vs tors. theta energy: -54.148 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -549.555631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.555631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.622118 (E_RNA) where: Base-Base interactions energy: -331.411 where: short stacking energy: -169.380 Base-Backbone interact. energy: -1.263 local terms energy: -216.947656 where: bonds (distance) C4'-P energy: -39.300 bonds (distance) P-C4' energy: -50.178 flat angles C4'-P-C4' energy: -45.022 flat angles P-C4'-P energy: -29.130 tors. eta vs tors. theta energy: -53.318 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -553.584646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.584646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.551442 (E_RNA) where: Base-Base interactions energy: -350.520 where: short stacking energy: -170.988 Base-Backbone interact. energy: -0.327 local terms energy: -204.704903 where: bonds (distance) C4'-P energy: -47.283 bonds (distance) P-C4' energy: -51.643 flat angles C4'-P-C4' energy: -34.363 flat angles P-C4'-P energy: -29.702 tors. eta vs tors. theta energy: -41.713 Dist. restrs. and SS energy: 1.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -534.984041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.984041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.725775 (E_RNA) where: Base-Base interactions energy: -323.215 where: short stacking energy: -168.568 Base-Backbone interact. energy: 1.865 local terms energy: -214.375429 where: bonds (distance) C4'-P energy: -37.811 bonds (distance) P-C4' energy: -48.872 flat angles C4'-P-C4' energy: -49.776 flat angles P-C4'-P energy: -32.198 tors. eta vs tors. theta energy: -45.717 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -450.515925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.515925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.048062 (E_RNA) where: Base-Base interactions energy: -277.707 where: short stacking energy: -138.638 Base-Backbone interact. energy: -1.072 local terms energy: -172.268970 where: bonds (distance) C4'-P energy: -42.354 bonds (distance) P-C4' energy: -34.134 flat angles C4'-P-C4' energy: -39.871 flat angles P-C4'-P energy: -31.344 tors. eta vs tors. theta energy: -24.567 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -488.538010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.538010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.743205 (E_RNA) where: Base-Base interactions energy: -311.813 where: short stacking energy: -147.776 Base-Backbone interact. energy: -0.573 local terms energy: -176.356894 where: bonds (distance) C4'-P energy: -37.648 bonds (distance) P-C4' energy: -41.819 flat angles C4'-P-C4' energy: -40.605 flat angles P-C4'-P energy: -27.527 tors. eta vs tors. theta energy: -28.758 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -437.241896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.241896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.724718 (E_RNA) where: Base-Base interactions energy: -251.863 where: short stacking energy: -129.402 Base-Backbone interact. energy: -0.905 local terms energy: -184.956639 where: bonds (distance) C4'-P energy: -42.828 bonds (distance) P-C4' energy: -38.066 flat angles C4'-P-C4' energy: -43.208 flat angles P-C4'-P energy: -25.797 tors. eta vs tors. theta energy: -35.057 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -456.654936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.654936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.065229 (E_RNA) where: Base-Base interactions energy: -291.915 where: short stacking energy: -150.746 Base-Backbone interact. energy: -2.438 local terms energy: -162.712663 where: bonds (distance) C4'-P energy: -45.733 bonds (distance) P-C4' energy: -42.725 flat angles C4'-P-C4' energy: -32.466 flat angles P-C4'-P energy: -19.330 tors. eta vs tors. theta energy: -22.458 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -746.954508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.954508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.623909 (E_RNA) where: Base-Base interactions energy: -512.402 where: short stacking energy: -223.588 Base-Backbone interact. energy: 0.675 local terms energy: -235.896765 where: bonds (distance) C4'-P energy: -48.986 bonds (distance) P-C4' energy: -42.545 flat angles C4'-P-C4' energy: -48.837 flat angles P-C4'-P energy: -27.833 tors. eta vs tors. theta energy: -67.695 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -621.588860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.588860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.171832 (E_RNA) where: Base-Base interactions energy: -388.236 where: short stacking energy: -197.089 Base-Backbone interact. energy: -1.445 local terms energy: -233.490369 where: bonds (distance) C4'-P energy: -49.347 bonds (distance) P-C4' energy: -49.500 flat angles C4'-P-C4' energy: -44.934 flat angles P-C4'-P energy: -30.735 tors. eta vs tors. theta energy: -58.974 Dist. restrs. and SS energy: 1.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -643.745987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.745987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.269678 (E_RNA) where: Base-Base interactions energy: -409.275 where: short stacking energy: -203.888 Base-Backbone interact. energy: -2.811 local terms energy: -233.183937 where: bonds (distance) C4'-P energy: -48.010 bonds (distance) P-C4' energy: -50.757 flat angles C4'-P-C4' energy: -46.834 flat angles P-C4'-P energy: -28.397 tors. eta vs tors. theta energy: -59.186 Dist. restrs. and SS energy: 1.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -553.408475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.408475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.032033 (E_RNA) where: Base-Base interactions energy: -343.551 where: short stacking energy: -167.286 Base-Backbone interact. energy: -0.324 local terms energy: -210.156586 where: bonds (distance) C4'-P energy: -46.449 bonds (distance) P-C4' energy: -38.403 flat angles C4'-P-C4' energy: -50.824 flat angles P-C4'-P energy: -31.168 tors. eta vs tors. theta energy: -43.312 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -524.347386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.347386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.387024 (E_RNA) where: Base-Base interactions energy: -332.868 where: short stacking energy: -157.436 Base-Backbone interact. energy: -1.844 local terms energy: -190.674981 where: bonds (distance) C4'-P energy: -37.096 bonds (distance) P-C4' energy: -47.332 flat angles C4'-P-C4' energy: -36.641 flat angles P-C4'-P energy: -29.655 tors. eta vs tors. theta energy: -39.951 Dist. restrs. and SS energy: 1.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -526.898410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.898410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.226037 (E_RNA) where: Base-Base interactions energy: -338.115 where: short stacking energy: -162.111 Base-Backbone interact. energy: -0.348 local terms energy: -188.763513 where: bonds (distance) C4'-P energy: -35.325 bonds (distance) P-C4' energy: -46.115 flat angles C4'-P-C4' energy: -43.478 flat angles P-C4'-P energy: -22.134 tors. eta vs tors. theta energy: -41.711 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -498.048094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.048094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.314518 (E_RNA) where: Base-Base interactions energy: -310.411 where: short stacking energy: -144.617 Base-Backbone interact. energy: -0.226 local terms energy: -187.677586 where: bonds (distance) C4'-P energy: -46.484 bonds (distance) P-C4' energy: -38.945 flat angles C4'-P-C4' energy: -39.767 flat angles P-C4'-P energy: -32.070 tors. eta vs tors. theta energy: -30.411 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -454.573704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.573704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.587218 (E_RNA) where: Base-Base interactions energy: -284.321 where: short stacking energy: -135.528 Base-Backbone interact. energy: -0.424 local terms energy: -171.841929 where: bonds (distance) C4'-P energy: -42.018 bonds (distance) P-C4' energy: -30.814 flat angles C4'-P-C4' energy: -41.773 flat angles P-C4'-P energy: -32.771 tors. eta vs tors. theta energy: -24.465 Dist. restrs. and SS energy: 2.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -464.104224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.104224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.861508 (E_RNA) where: Base-Base interactions energy: -287.790 where: short stacking energy: -135.274 Base-Backbone interact. energy: 0.697 local terms energy: -177.768930 where: bonds (distance) C4'-P energy: -42.433 bonds (distance) P-C4' energy: -37.208 flat angles C4'-P-C4' energy: -39.404 flat angles P-C4'-P energy: -24.486 tors. eta vs tors. theta energy: -34.239 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -425.409104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.409104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.173067 (E_RNA) where: Base-Base interactions energy: -265.954 where: short stacking energy: -126.064 Base-Backbone interact. energy: -0.636 local terms energy: -159.583037 where: bonds (distance) C4'-P energy: -22.905 bonds (distance) P-C4' energy: -40.874 flat angles C4'-P-C4' energy: -41.930 flat angles P-C4'-P energy: -28.788 tors. eta vs tors. theta energy: -25.085 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -744.375840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.375840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.866701 (E_RNA) where: Base-Base interactions energy: -504.917 where: short stacking energy: -227.963 Base-Backbone interact. energy: 3.002 local terms energy: -242.951304 where: bonds (distance) C4'-P energy: -42.818 bonds (distance) P-C4' energy: -51.865 flat angles C4'-P-C4' energy: -48.979 flat angles P-C4'-P energy: -31.870 tors. eta vs tors. theta energy: -67.419 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -681.079939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.079939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.433423 (E_RNA) where: Base-Base interactions energy: -450.227 where: short stacking energy: -210.767 Base-Backbone interact. energy: -1.067 local terms energy: -230.138954 where: bonds (distance) C4'-P energy: -43.452 bonds (distance) P-C4' energy: -49.041 flat angles C4'-P-C4' energy: -41.195 flat angles P-C4'-P energy: -30.748 tors. eta vs tors. theta energy: -65.703 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -595.943311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.943311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.568414 (E_RNA) where: Base-Base interactions energy: -373.592 where: short stacking energy: -190.119 Base-Backbone interact. energy: -1.228 local terms energy: -221.748530 where: bonds (distance) C4'-P energy: -41.476 bonds (distance) P-C4' energy: -44.731 flat angles C4'-P-C4' energy: -47.640 flat angles P-C4'-P energy: -34.369 tors. eta vs tors. theta energy: -53.533 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -559.892185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.892185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.092106 (E_RNA) where: Base-Base interactions energy: -345.341 where: short stacking energy: -179.040 Base-Backbone interact. energy: -0.812 local terms energy: -213.939541 where: bonds (distance) C4'-P energy: -38.963 bonds (distance) P-C4' energy: -46.346 flat angles C4'-P-C4' energy: -49.653 flat angles P-C4'-P energy: -31.308 tors. eta vs tors. theta energy: -47.670 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -542.788081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.788081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.100373 (E_RNA) where: Base-Base interactions energy: -332.843 where: short stacking energy: -161.611 Base-Backbone interact. energy: 0.984 local terms energy: -211.241978 where: bonds (distance) C4'-P energy: -38.619 bonds (distance) P-C4' energy: -46.163 flat angles C4'-P-C4' energy: -47.170 flat angles P-C4'-P energy: -38.974 tors. eta vs tors. theta energy: -40.316 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -495.855859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.855859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.049783 (E_RNA) where: Base-Base interactions energy: -297.460 where: short stacking energy: -142.330 Base-Backbone interact. energy: -1.199 local terms energy: -197.390739 where: bonds (distance) C4'-P energy: -45.343 bonds (distance) P-C4' energy: -50.217 flat angles C4'-P-C4' energy: -42.505 flat angles P-C4'-P energy: -31.273 tors. eta vs tors. theta energy: -28.053 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -488.618190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.618190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.977604 (E_RNA) where: Base-Base interactions energy: -308.745 where: short stacking energy: -154.977 Base-Backbone interact. energy: -0.314 local terms energy: -179.918505 where: bonds (distance) C4'-P energy: -45.359 bonds (distance) P-C4' energy: -42.919 flat angles C4'-P-C4' energy: -32.835 flat angles P-C4'-P energy: -20.442 tors. eta vs tors. theta energy: -38.363 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -475.328803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.328803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.940802 (E_RNA) where: Base-Base interactions energy: -296.992 where: short stacking energy: -147.445 Base-Backbone interact. energy: -0.499 local terms energy: -178.450374 where: bonds (distance) C4'-P energy: -41.584 bonds (distance) P-C4' energy: -33.155 flat angles C4'-P-C4' energy: -40.129 flat angles P-C4'-P energy: -27.449 tors. eta vs tors. theta energy: -36.134 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -439.531909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.531909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.180733 (E_RNA) where: Base-Base interactions energy: -265.356 where: short stacking energy: -117.545 Base-Backbone interact. energy: -1.116 local terms energy: -173.708670 where: bonds (distance) C4'-P energy: -41.933 bonds (distance) P-C4' energy: -45.728 flat angles C4'-P-C4' energy: -30.959 flat angles P-C4'-P energy: -33.141 tors. eta vs tors. theta energy: -21.949 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -427.037431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.037431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.364618 (E_RNA) where: Base-Base interactions energy: -263.946 where: short stacking energy: -120.637 Base-Backbone interact. energy: -0.104 local terms energy: -164.314551 where: bonds (distance) C4'-P energy: -34.635 bonds (distance) P-C4' energy: -34.453 flat angles C4'-P-C4' energy: -41.382 flat angles P-C4'-P energy: -28.848 tors. eta vs tors. theta energy: -24.997 Dist. restrs. and SS energy: 1.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -764.150154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.150154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.526573 (E_RNA) where: Base-Base interactions energy: -508.031 where: short stacking energy: -230.556 Base-Backbone interact. energy: 0.385 local terms energy: -256.880249 where: bonds (distance) C4'-P energy: -47.446 bonds (distance) P-C4' energy: -48.912 flat angles C4'-P-C4' energy: -56.454 flat angles P-C4'-P energy: -30.908 tors. eta vs tors. theta energy: -73.160 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -697.761885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.761885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.258583 (E_RNA) where: Base-Base interactions energy: -459.528 where: short stacking energy: -212.987 Base-Backbone interact. energy: -1.435 local terms energy: -237.294991 where: bonds (distance) C4'-P energy: -41.386 bonds (distance) P-C4' energy: -45.271 flat angles C4'-P-C4' energy: -47.581 flat angles P-C4'-P energy: -36.478 tors. eta vs tors. theta energy: -66.579 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -587.856273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.856273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.350813 (E_RNA) where: Base-Base interactions energy: -368.158 where: short stacking energy: -182.042 Base-Backbone interact. energy: -1.149 local terms energy: -219.043851 where: bonds (distance) C4'-P energy: -40.881 bonds (distance) P-C4' energy: -42.698 flat angles C4'-P-C4' energy: -48.579 flat angles P-C4'-P energy: -31.035 tors. eta vs tors. theta energy: -55.851 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -567.095281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.095281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.279291 (E_RNA) where: Base-Base interactions energy: -348.961 where: short stacking energy: -170.039 Base-Backbone interact. energy: -0.632 local terms energy: -217.686367 where: bonds (distance) C4'-P energy: -47.012 bonds (distance) P-C4' energy: -47.088 flat angles C4'-P-C4' energy: -43.609 flat angles P-C4'-P energy: -34.855 tors. eta vs tors. theta energy: -45.122 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -554.227701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.227701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.519874 (E_RNA) where: Base-Base interactions energy: -337.161 where: short stacking energy: -163.854 Base-Backbone interact. energy: -0.306 local terms energy: -217.052709 where: bonds (distance) C4'-P energy: -42.335 bonds (distance) P-C4' energy: -46.501 flat angles C4'-P-C4' energy: -45.680 flat angles P-C4'-P energy: -36.693 tors. eta vs tors. theta energy: -45.843 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -500.931000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.931000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.503103 (E_RNA) where: Base-Base interactions energy: -316.930 where: short stacking energy: -158.104 Base-Backbone interact. energy: -0.406 local terms energy: -185.167053 where: bonds (distance) C4'-P energy: -37.926 bonds (distance) P-C4' energy: -43.218 flat angles C4'-P-C4' energy: -44.374 flat angles P-C4'-P energy: -22.299 tors. eta vs tors. theta energy: -37.350 Dist. restrs. and SS energy: 1.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -521.356635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.356635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.676741 (E_RNA) where: Base-Base interactions energy: -334.586 where: short stacking energy: -167.598 Base-Backbone interact. energy: -1.176 local terms energy: -185.914749 where: bonds (distance) C4'-P energy: -46.296 bonds (distance) P-C4' energy: -42.909 flat angles C4'-P-C4' energy: -37.079 flat angles P-C4'-P energy: -22.730 tors. eta vs tors. theta energy: -36.902 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -483.382383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.382383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.573188 (E_RNA) where: Base-Base interactions energy: -298.806 where: short stacking energy: -145.741 Base-Backbone interact. energy: 0.195 local terms energy: -184.961780 where: bonds (distance) C4'-P energy: -47.559 bonds (distance) P-C4' energy: -31.785 flat angles C4'-P-C4' energy: -37.676 flat angles P-C4'-P energy: -27.421 tors. eta vs tors. theta energy: -40.521 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -443.366401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.366401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.707848 (E_RNA) where: Base-Base interactions energy: -274.185 where: short stacking energy: -117.832 Base-Backbone interact. energy: 0.088 local terms energy: -169.610530 where: bonds (distance) C4'-P energy: -42.797 bonds (distance) P-C4' energy: -29.093 flat angles C4'-P-C4' energy: -43.604 flat angles P-C4'-P energy: -30.056 tors. eta vs tors. theta energy: -24.060 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -426.620377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.620377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.018721 (E_RNA) where: Base-Base interactions energy: -262.358 where: short stacking energy: -111.953 Base-Backbone interact. energy: 4.431 local terms energy: -169.091644 where: bonds (distance) C4'-P energy: -38.283 bonds (distance) P-C4' energy: -41.358 flat angles C4'-P-C4' energy: -34.982 flat angles P-C4'-P energy: -30.400 tors. eta vs tors. theta energy: -24.068 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -767.173104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.173104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.513560 (E_RNA) where: Base-Base interactions energy: -530.798 where: short stacking energy: -238.964 Base-Backbone interact. energy: -0.709 local terms energy: -236.007137 where: bonds (distance) C4'-P energy: -40.493 bonds (distance) P-C4' energy: -37.734 flat angles C4'-P-C4' energy: -53.621 flat angles P-C4'-P energy: -31.690 tors. eta vs tors. theta energy: -72.469 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -681.897698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.897698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.372266 (E_RNA) where: Base-Base interactions energy: -436.535 where: short stacking energy: -205.863 Base-Backbone interact. energy: -1.157 local terms energy: -244.679803 where: bonds (distance) C4'-P energy: -48.784 bonds (distance) P-C4' energy: -45.045 flat angles C4'-P-C4' energy: -48.445 flat angles P-C4'-P energy: -35.984 tors. eta vs tors. theta energy: -66.421 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -616.267714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.267714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.048050 (E_RNA) where: Base-Base interactions energy: -373.235 where: short stacking energy: -182.103 Base-Backbone interact. energy: -1.625 local terms energy: -242.187966 where: bonds (distance) C4'-P energy: -51.095 bonds (distance) P-C4' energy: -51.039 flat angles C4'-P-C4' energy: -50.109 flat angles P-C4'-P energy: -32.966 tors. eta vs tors. theta energy: -56.979 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -558.291318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.291318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.471312 (E_RNA) where: Base-Base interactions energy: -349.026 where: short stacking energy: -182.120 Base-Backbone interact. energy: -0.180 local terms energy: -209.264875 where: bonds (distance) C4'-P energy: -38.030 bonds (distance) P-C4' energy: -46.800 flat angles C4'-P-C4' energy: -47.902 flat angles P-C4'-P energy: -25.281 tors. eta vs tors. theta energy: -51.252 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -529.217115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.217115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.662746 (E_RNA) where: Base-Base interactions energy: -332.603 where: short stacking energy: -161.174 Base-Backbone interact. energy: -1.697 local terms energy: -195.363391 where: bonds (distance) C4'-P energy: -36.796 bonds (distance) P-C4' energy: -42.027 flat angles C4'-P-C4' energy: -42.424 flat angles P-C4'-P energy: -35.380 tors. eta vs tors. theta energy: -38.735 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -497.046797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.046797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.585118 (E_RNA) where: Base-Base interactions energy: -302.772 where: short stacking energy: -131.434 Base-Backbone interact. energy: -0.658 local terms energy: -195.155021 where: bonds (distance) C4'-P energy: -44.104 bonds (distance) P-C4' energy: -45.574 flat angles C4'-P-C4' energy: -37.369 flat angles P-C4'-P energy: -32.366 tors. eta vs tors. theta energy: -35.742 Dist. restrs. and SS energy: 1.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -528.771238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.771238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.257873 (E_RNA) where: Base-Base interactions energy: -331.538 where: short stacking energy: -155.869 Base-Backbone interact. energy: -1.205 local terms energy: -196.514221 where: bonds (distance) C4'-P energy: -41.035 bonds (distance) P-C4' energy: -38.131 flat angles C4'-P-C4' energy: -44.417 flat angles P-C4'-P energy: -28.267 tors. eta vs tors. theta energy: -44.665 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -493.204020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.204020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.615506 (E_RNA) where: Base-Base interactions energy: -303.243 where: short stacking energy: -138.149 Base-Backbone interact. energy: 5.317 local terms energy: -195.689185 where: bonds (distance) C4'-P energy: -37.503 bonds (distance) P-C4' energy: -50.805 flat angles C4'-P-C4' energy: -45.652 flat angles P-C4'-P energy: -30.448 tors. eta vs tors. theta energy: -31.282 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -437.174076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.174076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.818688 (E_RNA) where: Base-Base interactions energy: -265.021 where: short stacking energy: -127.354 Base-Backbone interact. energy: -0.716 local terms energy: -172.082027 where: bonds (distance) C4'-P energy: -47.461 bonds (distance) P-C4' energy: -36.824 flat angles C4'-P-C4' energy: -39.150 flat angles P-C4'-P energy: -25.266 tors. eta vs tors. theta energy: -23.382 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -429.416610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.416610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.673571 (E_RNA) where: Base-Base interactions energy: -266.061 where: short stacking energy: -136.398 Base-Backbone interact. energy: 1.008 local terms energy: -164.621450 where: bonds (distance) C4'-P energy: -37.809 bonds (distance) P-C4' energy: -37.370 flat angles C4'-P-C4' energy: -35.596 flat angles P-C4'-P energy: -24.619 tors. eta vs tors. theta energy: -29.227 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -764.724537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.724537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.601958 (E_RNA) where: Base-Base interactions energy: -529.297 where: short stacking energy: -235.278 Base-Backbone interact. energy: 0.880 local terms energy: -237.185452 where: bonds (distance) C4'-P energy: -34.945 bonds (distance) P-C4' energy: -48.066 flat angles C4'-P-C4' energy: -51.531 flat angles P-C4'-P energy: -31.796 tors. eta vs tors. theta energy: -70.847 Dist. restrs. and SS energy: 0.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -689.001925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.001925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.187165 (E_RNA) where: Base-Base interactions energy: -437.890 where: short stacking energy: -206.686 Base-Backbone interact. energy: 0.481 local terms energy: -251.777590 where: bonds (distance) C4'-P energy: -42.308 bonds (distance) P-C4' energy: -52.022 flat angles C4'-P-C4' energy: -50.412 flat angles P-C4'-P energy: -37.542 tors. eta vs tors. theta energy: -69.494 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -570.926231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.926231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.507286 (E_RNA) where: Base-Base interactions energy: -352.057 where: short stacking energy: -185.695 Base-Backbone interact. energy: -0.762 local terms energy: -219.687538 where: bonds (distance) C4'-P energy: -48.606 bonds (distance) P-C4' energy: -48.223 flat angles C4'-P-C4' energy: -50.888 flat angles P-C4'-P energy: -28.026 tors. eta vs tors. theta energy: -43.945 Dist. restrs. and SS energy: 1.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -575.995361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.995361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.593737 (E_RNA) where: Base-Base interactions energy: -367.137 where: short stacking energy: -197.512 Base-Backbone interact. energy: -0.650 local terms energy: -208.806134 where: bonds (distance) C4'-P energy: -36.599 bonds (distance) P-C4' energy: -42.368 flat angles C4'-P-C4' energy: -41.671 flat angles P-C4'-P energy: -27.302 tors. eta vs tors. theta energy: -60.866 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -520.191731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.191731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.521880 (E_RNA) where: Base-Base interactions energy: -336.502 where: short stacking energy: -157.215 Base-Backbone interact. energy: -0.198 local terms energy: -183.822030 where: bonds (distance) C4'-P energy: -35.905 bonds (distance) P-C4' energy: -39.601 flat angles C4'-P-C4' energy: -45.679 flat angles P-C4'-P energy: -23.896 tors. eta vs tors. theta energy: -38.741 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -499.063159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.063159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.655082 (E_RNA) where: Base-Base interactions energy: -328.169 where: short stacking energy: -151.946 Base-Backbone interact. energy: -0.728 local terms energy: -170.758279 where: bonds (distance) C4'-P energy: -34.867 bonds (distance) P-C4' energy: -32.273 flat angles C4'-P-C4' energy: -35.061 flat angles P-C4'-P energy: -35.772 tors. eta vs tors. theta energy: -32.785 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -475.148918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.148918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.688977 (E_RNA) where: Base-Base interactions energy: -286.546 where: short stacking energy: -133.125 Base-Backbone interact. energy: -1.294 local terms energy: -187.849484 where: bonds (distance) C4'-P energy: -42.342 bonds (distance) P-C4' energy: -41.261 flat angles C4'-P-C4' energy: -42.291 flat angles P-C4'-P energy: -31.349 tors. eta vs tors. theta energy: -30.607 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -455.365114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.365114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.436808 (E_RNA) where: Base-Base interactions energy: -277.256 where: short stacking energy: -132.587 Base-Backbone interact. energy: -2.520 local terms energy: -175.659970 where: bonds (distance) C4'-P energy: -38.151 bonds (distance) P-C4' energy: -42.065 flat angles C4'-P-C4' energy: -36.980 flat angles P-C4'-P energy: -26.785 tors. eta vs tors. theta energy: -31.679 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -472.723245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.723245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.267153 (E_RNA) where: Base-Base interactions energy: -287.444 where: short stacking energy: -128.838 Base-Backbone interact. energy: -0.438 local terms energy: -185.384593 where: bonds (distance) C4'-P energy: -35.624 bonds (distance) P-C4' energy: -52.735 flat angles C4'-P-C4' energy: -38.745 flat angles P-C4'-P energy: -27.202 tors. eta vs tors. theta energy: -31.078 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -443.173044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.173044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.037249 (E_RNA) where: Base-Base interactions energy: -260.983 where: short stacking energy: -120.878 Base-Backbone interact. energy: 2.652 local terms energy: -185.705498 where: bonds (distance) C4'-P energy: -39.349 bonds (distance) P-C4' energy: -50.524 flat angles C4'-P-C4' energy: -47.002 flat angles P-C4'-P energy: -28.019 tors. eta vs tors. theta energy: -20.811 Dist. restrs. and SS energy: 0.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -772.579799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.579799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.232765 (E_RNA) where: Base-Base interactions energy: -525.405 where: short stacking energy: -237.419 Base-Backbone interact. energy: -0.928 local terms energy: -246.899384 where: bonds (distance) C4'-P energy: -42.495 bonds (distance) P-C4' energy: -44.914 flat angles C4'-P-C4' energy: -54.690 flat angles P-C4'-P energy: -31.073 tors. eta vs tors. theta energy: -73.727 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -689.164740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.164740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.534430 (E_RNA) where: Base-Base interactions energy: -445.246 where: short stacking energy: -200.232 Base-Backbone interact. energy: -1.842 local terms energy: -242.446766 where: bonds (distance) C4'-P energy: -46.025 bonds (distance) P-C4' energy: -48.821 flat angles C4'-P-C4' energy: -49.810 flat angles P-C4'-P energy: -26.896 tors. eta vs tors. theta energy: -70.895 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -577.511243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.511243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.663445 (E_RNA) where: Base-Base interactions energy: -362.464 where: short stacking energy: -193.398 Base-Backbone interact. energy: 2.773 local terms energy: -217.971928 where: bonds (distance) C4'-P energy: -41.517 bonds (distance) P-C4' energy: -46.765 flat angles C4'-P-C4' energy: -48.768 flat angles P-C4'-P energy: -30.440 tors. eta vs tors. theta energy: -50.482 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -568.552687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.552687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.967252 (E_RNA) where: Base-Base interactions energy: -353.648 where: short stacking energy: -181.798 Base-Backbone interact. energy: -1.163 local terms energy: -214.156670 where: bonds (distance) C4'-P energy: -42.240 bonds (distance) P-C4' energy: -39.190 flat angles C4'-P-C4' energy: -44.257 flat angles P-C4'-P energy: -34.586 tors. eta vs tors. theta energy: -53.884 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -527.009123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.009123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.222830 (E_RNA) where: Base-Base interactions energy: -316.569 where: short stacking energy: -172.379 Base-Backbone interact. energy: -0.858 local terms energy: -209.796010 where: bonds (distance) C4'-P energy: -47.636 bonds (distance) P-C4' energy: -46.110 flat angles C4'-P-C4' energy: -40.861 flat angles P-C4'-P energy: -35.587 tors. eta vs tors. theta energy: -39.602 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -500.188541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.188541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.581325 (E_RNA) where: Base-Base interactions energy: -303.094 where: short stacking energy: -151.347 Base-Backbone interact. energy: 0.311 local terms energy: -197.798099 where: bonds (distance) C4'-P energy: -40.797 bonds (distance) P-C4' energy: -51.084 flat angles C4'-P-C4' energy: -43.707 flat angles P-C4'-P energy: -28.299 tors. eta vs tors. theta energy: -33.911 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -486.115733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.115733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.283021 (E_RNA) where: Base-Base interactions energy: -286.207 where: short stacking energy: -136.839 Base-Backbone interact. energy: -0.102 local terms energy: -199.974359 where: bonds (distance) C4'-P energy: -44.420 bonds (distance) P-C4' energy: -47.677 flat angles C4'-P-C4' energy: -45.887 flat angles P-C4'-P energy: -25.928 tors. eta vs tors. theta energy: -36.062 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -482.106676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.106676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.336291 (E_RNA) where: Base-Base interactions energy: -291.977 where: short stacking energy: -136.136 Base-Backbone interact. energy: 1.412 local terms energy: -191.772148 where: bonds (distance) C4'-P energy: -38.131 bonds (distance) P-C4' energy: -47.679 flat angles C4'-P-C4' energy: -34.292 flat angles P-C4'-P energy: -38.354 tors. eta vs tors. theta energy: -33.317 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -431.013863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.013863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.353368 (E_RNA) where: Base-Base interactions energy: -261.013 where: short stacking energy: -132.953 Base-Backbone interact. energy: 0.429 local terms energy: -170.769705 where: bonds (distance) C4'-P energy: -43.585 bonds (distance) P-C4' energy: -35.908 flat angles C4'-P-C4' energy: -44.071 flat angles P-C4'-P energy: -18.916 tors. eta vs tors. theta energy: -28.289 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -432.987559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.987559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.596452 (E_RNA) where: Base-Base interactions energy: -270.391 where: short stacking energy: -123.737 Base-Backbone interact. energy: -0.374 local terms energy: -163.831380 where: bonds (distance) C4'-P energy: -39.901 bonds (distance) P-C4' energy: -38.527 flat angles C4'-P-C4' energy: -28.704 flat angles P-C4'-P energy: -29.296 tors. eta vs tors. theta energy: -27.402 Dist. restrs. and SS energy: 1.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -758.353853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.353853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.907433 (E_RNA) where: Base-Base interactions energy: -508.568 where: short stacking energy: -247.684 Base-Backbone interact. energy: 2.724 local terms energy: -253.063478 where: bonds (distance) C4'-P energy: -45.540 bonds (distance) P-C4' energy: -53.890 flat angles C4'-P-C4' energy: -48.640 flat angles P-C4'-P energy: -31.382 tors. eta vs tors. theta energy: -73.611 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -685.039290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.039290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.265691 (E_RNA) where: Base-Base interactions energy: -445.147 where: short stacking energy: -199.450 Base-Backbone interact. energy: -1.586 local terms energy: -238.532238 where: bonds (distance) C4'-P energy: -44.586 bonds (distance) P-C4' energy: -44.181 flat angles C4'-P-C4' energy: -48.965 flat angles P-C4'-P energy: -34.007 tors. eta vs tors. theta energy: -66.793 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -614.726811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.726811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.950652 (E_RNA) where: Base-Base interactions energy: -390.366 where: short stacking energy: -205.134 Base-Backbone interact. energy: -0.858 local terms energy: -224.726338 where: bonds (distance) C4'-P energy: -46.131 bonds (distance) P-C4' energy: -35.288 flat angles C4'-P-C4' energy: -47.803 flat angles P-C4'-P energy: -39.654 tors. eta vs tors. theta energy: -55.850 Dist. restrs. and SS energy: 1.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -560.069651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.069651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.597160 (E_RNA) where: Base-Base interactions energy: -345.275 where: short stacking energy: -173.756 Base-Backbone interact. energy: 0.128 local terms energy: -215.450380 where: bonds (distance) C4'-P energy: -41.975 bonds (distance) P-C4' energy: -51.616 flat angles C4'-P-C4' energy: -48.173 flat angles P-C4'-P energy: -16.211 tors. eta vs tors. theta energy: -57.476 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -533.006169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.006169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.378439 (E_RNA) where: Base-Base interactions energy: -344.172 where: short stacking energy: -164.670 Base-Backbone interact. energy: -0.387 local terms energy: -188.819497 where: bonds (distance) C4'-P energy: -39.958 bonds (distance) P-C4' energy: -36.577 flat angles C4'-P-C4' energy: -38.330 flat angles P-C4'-P energy: -27.185 tors. eta vs tors. theta energy: -46.770 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -551.102037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.102037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.568563 (E_RNA) where: Base-Base interactions energy: -345.682 where: short stacking energy: -170.797 Base-Backbone interact. energy: -0.719 local terms energy: -205.167646 where: bonds (distance) C4'-P energy: -49.352 bonds (distance) P-C4' energy: -41.075 flat angles C4'-P-C4' energy: -41.764 flat angles P-C4'-P energy: -27.886 tors. eta vs tors. theta energy: -45.090 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -475.661028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.661028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.865856 (E_RNA) where: Base-Base interactions energy: -295.751 where: short stacking energy: -145.988 Base-Backbone interact. energy: 0.073 local terms energy: -180.187161 where: bonds (distance) C4'-P energy: -45.311 bonds (distance) P-C4' energy: -37.580 flat angles C4'-P-C4' energy: -41.147 flat angles P-C4'-P energy: -25.078 tors. eta vs tors. theta energy: -31.072 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -473.428734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.428734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.758708 (E_RNA) where: Base-Base interactions energy: -304.644 where: short stacking energy: -129.703 Base-Backbone interact. energy: -0.910 local terms energy: -168.204608 where: bonds (distance) C4'-P energy: -35.184 bonds (distance) P-C4' energy: -38.166 flat angles C4'-P-C4' energy: -40.745 flat angles P-C4'-P energy: -25.586 tors. eta vs tors. theta energy: -28.523 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -449.203606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.203606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.026084 (E_RNA) where: Base-Base interactions energy: -290.974 where: short stacking energy: -127.354 Base-Backbone interact. energy: -0.318 local terms energy: -158.734205 where: bonds (distance) C4'-P energy: -37.190 bonds (distance) P-C4' energy: -32.078 flat angles C4'-P-C4' energy: -30.310 flat angles P-C4'-P energy: -28.270 tors. eta vs tors. theta energy: -30.886 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -422.432626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.432626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.895272 (E_RNA) where: Base-Base interactions energy: -267.194 where: short stacking energy: -114.642 Base-Backbone interact. energy: -1.776 local terms energy: -154.925284 where: bonds (distance) C4'-P energy: -37.602 bonds (distance) P-C4' energy: -44.567 flat angles C4'-P-C4' energy: -25.145 flat angles P-C4'-P energy: -22.664 tors. eta vs tors. theta energy: -24.947 Dist. restrs. and SS energy: 1.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -738.685057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.685057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.246710 (E_RNA) where: Base-Base interactions energy: -493.743 where: short stacking energy: -235.920 Base-Backbone interact. energy: -0.425 local terms energy: -245.078660 where: bonds (distance) C4'-P energy: -43.087 bonds (distance) P-C4' energy: -45.471 flat angles C4'-P-C4' energy: -47.847 flat angles P-C4'-P energy: -31.958 tors. eta vs tors. theta energy: -76.716 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -709.422704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.422704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.919825 (E_RNA) where: Base-Base interactions energy: -474.237 where: short stacking energy: -222.965 Base-Backbone interact. energy: -2.191 local terms energy: -234.491371 where: bonds (distance) C4'-P energy: -41.215 bonds (distance) P-C4' energy: -39.970 flat angles C4'-P-C4' energy: -53.934 flat angles P-C4'-P energy: -29.039 tors. eta vs tors. theta energy: -70.334 Dist. restrs. and SS energy: 1.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -605.854946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.854946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.929236 (E_RNA) where: Base-Base interactions energy: -361.481 where: short stacking energy: -205.658 Base-Backbone interact. energy: -0.122 local terms energy: -244.326405 where: bonds (distance) C4'-P energy: -52.750 bonds (distance) P-C4' energy: -49.044 flat angles C4'-P-C4' energy: -44.809 flat angles P-C4'-P energy: -31.684 tors. eta vs tors. theta energy: -66.039 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -543.905258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.905258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.379447 (E_RNA) where: Base-Base interactions energy: -322.130 where: short stacking energy: -156.654 Base-Backbone interact. energy: -2.282 local terms energy: -219.967718 where: bonds (distance) C4'-P energy: -48.377 bonds (distance) P-C4' energy: -44.527 flat angles C4'-P-C4' energy: -46.817 flat angles P-C4'-P energy: -36.878 tors. eta vs tors. theta energy: -43.368 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -537.003753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.003753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.575784 (E_RNA) where: Base-Base interactions energy: -329.632 where: short stacking energy: -155.703 Base-Backbone interact. energy: -0.473 local terms energy: -207.471116 where: bonds (distance) C4'-P energy: -48.444 bonds (distance) P-C4' energy: -44.483 flat angles C4'-P-C4' energy: -44.838 flat angles P-C4'-P energy: -30.624 tors. eta vs tors. theta energy: -39.082 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -518.753307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.753307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.991344 (E_RNA) where: Base-Base interactions energy: -305.809 where: short stacking energy: -156.755 Base-Backbone interact. energy: 1.771 local terms energy: -214.953480 where: bonds (distance) C4'-P energy: -45.222 bonds (distance) P-C4' energy: -48.382 flat angles C4'-P-C4' energy: -47.046 flat angles P-C4'-P energy: -33.334 tors. eta vs tors. theta energy: -40.969 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -498.975931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.975931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.356762 (E_RNA) where: Base-Base interactions energy: -308.730 where: short stacking energy: -139.840 Base-Backbone interact. energy: 0.767 local terms energy: -191.393009 where: bonds (distance) C4'-P energy: -45.558 bonds (distance) P-C4' energy: -36.242 flat angles C4'-P-C4' energy: -45.733 flat angles P-C4'-P energy: -27.634 tors. eta vs tors. theta energy: -36.226 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -465.728432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.728432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.813156 (E_RNA) where: Base-Base interactions energy: -286.712 where: short stacking energy: -137.725 Base-Backbone interact. energy: -1.266 local terms energy: -178.835344 where: bonds (distance) C4'-P energy: -37.856 bonds (distance) P-C4' energy: -41.225 flat angles C4'-P-C4' energy: -44.159 flat angles P-C4'-P energy: -25.487 tors. eta vs tors. theta energy: -30.108 Dist. restrs. and SS energy: 1.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -433.479492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.479492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.259028 (E_RNA) where: Base-Base interactions energy: -269.548 where: short stacking energy: -119.300 Base-Backbone interact. energy: -0.779 local terms energy: -163.931313 where: bonds (distance) C4'-P energy: -44.932 bonds (distance) P-C4' energy: -38.289 flat angles C4'-P-C4' energy: -37.056 flat angles P-C4'-P energy: -19.012 tors. eta vs tors. theta energy: -24.642 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -414.461588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.461588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.631416 (E_RNA) where: Base-Base interactions energy: -262.435 where: short stacking energy: -109.360 Base-Backbone interact. energy: -1.267 local terms energy: -150.928882 where: bonds (distance) C4'-P energy: -41.418 bonds (distance) P-C4' energy: -45.704 flat angles C4'-P-C4' energy: -36.606 flat angles P-C4'-P energy: -13.632 tors. eta vs tors. theta energy: -13.570 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -713.004818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.004818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.171185 (E_RNA) where: Base-Base interactions energy: -468.224 where: short stacking energy: -210.853 Base-Backbone interact. energy: -3.081 local terms energy: -241.866200 where: bonds (distance) C4'-P energy: -48.588 bonds (distance) P-C4' energy: -43.033 flat angles C4'-P-C4' energy: -47.152 flat angles P-C4'-P energy: -36.161 tors. eta vs tors. theta energy: -66.932 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -728.458769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.458769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.587990 (E_RNA) where: Base-Base interactions energy: -475.332 where: short stacking energy: -222.625 Base-Backbone interact. energy: 0.579 local terms energy: -253.835663 where: bonds (distance) C4'-P energy: -49.868 bonds (distance) P-C4' energy: -48.486 flat angles C4'-P-C4' energy: -52.011 flat angles P-C4'-P energy: -39.245 tors. eta vs tors. theta energy: -64.225 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -573.743388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.743388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.991527 (E_RNA) where: Base-Base interactions energy: -354.177 where: short stacking energy: -176.532 Base-Backbone interact. energy: 2.515 local terms energy: -222.329823 where: bonds (distance) C4'-P energy: -50.135 bonds (distance) P-C4' energy: -46.068 flat angles C4'-P-C4' energy: -46.583 flat angles P-C4'-P energy: -33.664 tors. eta vs tors. theta energy: -45.880 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -572.234843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.234843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.359541 (E_RNA) where: Base-Base interactions energy: -371.896 where: short stacking energy: -167.666 Base-Backbone interact. energy: 0.278 local terms energy: -200.741942 where: bonds (distance) C4'-P energy: -44.644 bonds (distance) P-C4' energy: -39.428 flat angles C4'-P-C4' energy: -42.923 flat angles P-C4'-P energy: -37.027 tors. eta vs tors. theta energy: -36.720 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -551.205111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.205111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.635574 (E_RNA) where: Base-Base interactions energy: -348.569 where: short stacking energy: -162.751 Base-Backbone interact. energy: 1.435 local terms energy: -204.501714 where: bonds (distance) C4'-P energy: -40.853 bonds (distance) P-C4' energy: -45.658 flat angles C4'-P-C4' energy: -46.438 flat angles P-C4'-P energy: -24.068 tors. eta vs tors. theta energy: -47.485 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -506.937134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.937134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.949343 (E_RNA) where: Base-Base interactions energy: -327.372 where: short stacking energy: -147.851 Base-Backbone interact. energy: -0.654 local terms energy: -178.923008 where: bonds (distance) C4'-P energy: -39.003 bonds (distance) P-C4' energy: -42.116 flat angles C4'-P-C4' energy: -44.451 flat angles P-C4'-P energy: -22.388 tors. eta vs tors. theta energy: -30.965 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -471.509555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.509555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.205527 (E_RNA) where: Base-Base interactions energy: -288.454 where: short stacking energy: -136.716 Base-Backbone interact. energy: 0.816 local terms energy: -184.567517 where: bonds (distance) C4'-P energy: -34.704 bonds (distance) P-C4' energy: -41.247 flat angles C4'-P-C4' energy: -37.299 flat angles P-C4'-P energy: -32.955 tors. eta vs tors. theta energy: -38.362 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -510.798086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.798086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.870628 (E_RNA) where: Base-Base interactions energy: -318.209 where: short stacking energy: -132.810 Base-Backbone interact. energy: -0.487 local terms energy: -193.174986 where: bonds (distance) C4'-P energy: -45.648 bonds (distance) P-C4' energy: -46.194 flat angles C4'-P-C4' energy: -38.088 flat angles P-C4'-P energy: -27.001 tors. eta vs tors. theta energy: -36.244 Dist. restrs. and SS energy: 1.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -466.192455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.192455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.856990 (E_RNA) where: Base-Base interactions energy: -295.566 where: short stacking energy: -148.346 Base-Backbone interact. energy: -0.106 local terms energy: -171.185411 where: bonds (distance) C4'-P energy: -37.239 bonds (distance) P-C4' energy: -39.940 flat angles C4'-P-C4' energy: -40.452 flat angles P-C4'-P energy: -17.412 tors. eta vs tors. theta energy: -36.142 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -424.047233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.047233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.162406 (E_RNA) where: Base-Base interactions energy: -249.569 where: short stacking energy: -113.539 Base-Backbone interact. energy: -1.867 local terms energy: -172.726024 where: bonds (distance) C4'-P energy: -34.831 bonds (distance) P-C4' energy: -32.925 flat angles C4'-P-C4' energy: -48.388 flat angles P-C4'-P energy: -28.800 tors. eta vs tors. theta energy: -27.783 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -734.780518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.780518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.852124 (E_RNA) where: Base-Base interactions energy: -493.498 where: short stacking energy: -212.674 Base-Backbone interact. energy: -0.851 local terms energy: -240.503542 where: bonds (distance) C4'-P energy: -47.202 bonds (distance) P-C4' energy: -39.130 flat angles C4'-P-C4' energy: -55.163 flat angles P-C4'-P energy: -33.306 tors. eta vs tors. theta energy: -65.702 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -718.069943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.069943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.088326 (E_RNA) where: Base-Base interactions energy: -476.015 where: short stacking energy: -228.775 Base-Backbone interact. energy: 0.291 local terms energy: -242.364128 where: bonds (distance) C4'-P energy: -52.459 bonds (distance) P-C4' energy: -42.265 flat angles C4'-P-C4' energy: -48.954 flat angles P-C4'-P energy: -32.720 tors. eta vs tors. theta energy: -65.966 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -586.112917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.112917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.480926 (E_RNA) where: Base-Base interactions energy: -362.630 where: short stacking energy: -184.216 Base-Backbone interact. energy: -1.099 local terms energy: -222.751645 where: bonds (distance) C4'-P energy: -44.386 bonds (distance) P-C4' energy: -52.978 flat angles C4'-P-C4' energy: -48.875 flat angles P-C4'-P energy: -24.239 tors. eta vs tors. theta energy: -52.273 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -584.706581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.706581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.345562 (E_RNA) where: Base-Base interactions energy: -356.307 where: short stacking energy: -171.166 Base-Backbone interact. energy: 0.172 local terms energy: -229.211062 where: bonds (distance) C4'-P energy: -46.002 bonds (distance) P-C4' energy: -46.226 flat angles C4'-P-C4' energy: -49.038 flat angles P-C4'-P energy: -39.725 tors. eta vs tors. theta energy: -48.221 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -570.019282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.019282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.570645 (E_RNA) where: Base-Base interactions energy: -356.297 where: short stacking energy: -177.659 Base-Backbone interact. energy: -0.509 local terms energy: -213.764558 where: bonds (distance) C4'-P energy: -39.059 bonds (distance) P-C4' energy: -37.852 flat angles C4'-P-C4' energy: -44.222 flat angles P-C4'-P energy: -37.538 tors. eta vs tors. theta energy: -55.094 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -546.438144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.438144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.340833 (E_RNA) where: Base-Base interactions energy: -332.709 where: short stacking energy: -177.473 Base-Backbone interact. energy: -1.149 local terms energy: -213.483099 where: bonds (distance) C4'-P energy: -46.478 bonds (distance) P-C4' energy: -45.184 flat angles C4'-P-C4' energy: -44.491 flat angles P-C4'-P energy: -30.638 tors. eta vs tors. theta energy: -46.692 Dist. restrs. and SS energy: 0.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -472.700700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.700700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.960742 (E_RNA) where: Base-Base interactions energy: -279.209 where: short stacking energy: -125.474 Base-Backbone interact. energy: -0.794 local terms energy: -192.957421 where: bonds (distance) C4'-P energy: -39.571 bonds (distance) P-C4' energy: -49.688 flat angles C4'-P-C4' energy: -46.460 flat angles P-C4'-P energy: -27.315 tors. eta vs tors. theta energy: -29.922 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -470.875493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.875493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.463321 (E_RNA) where: Base-Base interactions energy: -273.340 where: short stacking energy: -126.770 Base-Backbone interact. energy: 0.192 local terms energy: -198.315525 where: bonds (distance) C4'-P energy: -45.812 bonds (distance) P-C4' energy: -50.243 flat angles C4'-P-C4' energy: -42.445 flat angles P-C4'-P energy: -29.834 tors. eta vs tors. theta energy: -29.982 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -450.914923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.914923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.296240 (E_RNA) where: Base-Base interactions energy: -286.364 where: short stacking energy: -117.378 Base-Backbone interact. energy: 0.160 local terms energy: -165.091699 where: bonds (distance) C4'-P energy: -34.296 bonds (distance) P-C4' energy: -44.710 flat angles C4'-P-C4' energy: -41.367 flat angles P-C4'-P energy: -28.327 tors. eta vs tors. theta energy: -16.391 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -432.990690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.990690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.865523 (E_RNA) where: Base-Base interactions energy: -265.206 where: short stacking energy: -113.220 Base-Backbone interact. energy: -0.838 local terms energy: -167.821529 where: bonds (distance) C4'-P energy: -33.578 bonds (distance) P-C4' energy: -46.968 flat angles C4'-P-C4' energy: -46.043 flat angles P-C4'-P energy: -21.495 tors. eta vs tors. theta energy: -19.738 Dist. restrs. and SS energy: 0.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -726.163386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.163386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.646281 (E_RNA) where: Base-Base interactions energy: -475.069 where: short stacking energy: -199.496 Base-Backbone interact. energy: -1.210 local terms energy: -250.366834 where: bonds (distance) C4'-P energy: -51.770 bonds (distance) P-C4' energy: -46.340 flat angles C4'-P-C4' energy: -47.674 flat angles P-C4'-P energy: -33.903 tors. eta vs tors. theta energy: -70.680 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -756.692624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.692624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.977849 (E_RNA) where: Base-Base interactions energy: -508.791 where: short stacking energy: -232.117 Base-Backbone interact. energy: 0.070 local terms energy: -248.256860 where: bonds (distance) C4'-P energy: -49.614 bonds (distance) P-C4' energy: -41.303 flat angles C4'-P-C4' energy: -51.300 flat angles P-C4'-P energy: -32.242 tors. eta vs tors. theta energy: -73.799 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -586.005585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.005585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.807546 (E_RNA) where: Base-Base interactions energy: -358.035 where: short stacking energy: -176.292 Base-Backbone interact. energy: -0.810 local terms energy: -227.962298 where: bonds (distance) C4'-P energy: -44.631 bonds (distance) P-C4' energy: -49.936 flat angles C4'-P-C4' energy: -51.508 flat angles P-C4'-P energy: -32.407 tors. eta vs tors. theta energy: -49.480 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -558.287791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.287791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.738157 (E_RNA) where: Base-Base interactions energy: -353.078 where: short stacking energy: -172.439 Base-Backbone interact. energy: -0.149 local terms energy: -206.511490 where: bonds (distance) C4'-P energy: -48.291 bonds (distance) P-C4' energy: -46.091 flat angles C4'-P-C4' energy: -36.013 flat angles P-C4'-P energy: -29.637 tors. eta vs tors. theta energy: -46.481 Dist. restrs. and SS energy: 1.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -542.505806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.505806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.749803 (E_RNA) where: Base-Base interactions energy: -325.847 where: short stacking energy: -162.848 Base-Backbone interact. energy: -0.905 local terms energy: -215.998018 where: bonds (distance) C4'-P energy: -47.694 bonds (distance) P-C4' energy: -48.514 flat angles C4'-P-C4' energy: -44.812 flat angles P-C4'-P energy: -30.380 tors. eta vs tors. theta energy: -44.598 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -540.766423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.766423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.083590 (E_RNA) where: Base-Base interactions energy: -334.079 where: short stacking energy: -161.273 Base-Backbone interact. energy: -1.061 local terms energy: -205.943537 where: bonds (distance) C4'-P energy: -47.364 bonds (distance) P-C4' energy: -43.504 flat angles C4'-P-C4' energy: -46.158 flat angles P-C4'-P energy: -32.875 tors. eta vs tors. theta energy: -36.043 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -465.437659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.437659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.952565 (E_RNA) where: Base-Base interactions energy: -286.356 where: short stacking energy: -125.461 Base-Backbone interact. energy: -0.516 local terms energy: -179.080571 where: bonds (distance) C4'-P energy: -42.739 bonds (distance) P-C4' energy: -45.110 flat angles C4'-P-C4' energy: -50.451 flat angles P-C4'-P energy: -22.593 tors. eta vs tors. theta energy: -18.188 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -489.108417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.108417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.286748 (E_RNA) where: Base-Base interactions energy: -313.526 where: short stacking energy: -144.617 Base-Backbone interact. energy: -0.490 local terms energy: -175.270964 where: bonds (distance) C4'-P energy: -34.945 bonds (distance) P-C4' energy: -35.610 flat angles C4'-P-C4' energy: -41.945 flat angles P-C4'-P energy: -21.901 tors. eta vs tors. theta energy: -40.869 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -443.431281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.431281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.515001 (E_RNA) where: Base-Base interactions energy: -264.681 where: short stacking energy: -119.465 Base-Backbone interact. energy: -0.863 local terms energy: -177.970756 where: bonds (distance) C4'-P energy: -34.244 bonds (distance) P-C4' energy: -48.470 flat angles C4'-P-C4' energy: -41.954 flat angles P-C4'-P energy: -18.720 tors. eta vs tors. theta energy: -34.583 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -447.420129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.420129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.395315 (E_RNA) where: Base-Base interactions energy: -271.780 where: short stacking energy: -117.913 Base-Backbone interact. energy: -0.858 local terms energy: -175.757025 where: bonds (distance) C4'-P energy: -43.315 bonds (distance) P-C4' energy: -39.107 flat angles C4'-P-C4' energy: -34.969 flat angles P-C4'-P energy: -26.563 tors. eta vs tors. theta energy: -31.803 Dist. restrs. and SS energy: 0.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -735.618626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.618626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.508795 (E_RNA) where: Base-Base interactions energy: -497.958 where: short stacking energy: -212.959 Base-Backbone interact. energy: -4.332 local terms energy: -234.218835 where: bonds (distance) C4'-P energy: -34.089 bonds (distance) P-C4' energy: -50.135 flat angles C4'-P-C4' energy: -49.958 flat angles P-C4'-P energy: -36.431 tors. eta vs tors. theta energy: -63.606 Dist. restrs. and SS energy: 0.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -723.444369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.444369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.616033 (E_RNA) where: Base-Base interactions energy: -482.562 where: short stacking energy: -224.543 Base-Backbone interact. energy: -0.016 local terms energy: -241.037919 where: bonds (distance) C4'-P energy: -46.247 bonds (distance) P-C4' energy: -47.870 flat angles C4'-P-C4' energy: -49.096 flat angles P-C4'-P energy: -37.290 tors. eta vs tors. theta energy: -60.535 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -564.112717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.112717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.367502 (E_RNA) where: Base-Base interactions energy: -346.969 where: short stacking energy: -186.855 Base-Backbone interact. energy: -0.131 local terms energy: -217.267076 where: bonds (distance) C4'-P energy: -49.652 bonds (distance) P-C4' energy: -37.332 flat angles C4'-P-C4' energy: -49.298 flat angles P-C4'-P energy: -27.395 tors. eta vs tors. theta energy: -53.590 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -545.488533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.488533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.332863 (E_RNA) where: Base-Base interactions energy: -328.668 where: short stacking energy: -170.638 Base-Backbone interact. energy: -0.094 local terms energy: -218.569917 where: bonds (distance) C4'-P energy: -48.203 bonds (distance) P-C4' energy: -43.315 flat angles C4'-P-C4' energy: -47.535 flat angles P-C4'-P energy: -40.245 tors. eta vs tors. theta energy: -39.271 Dist. restrs. and SS energy: 1.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -530.248714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.248714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.016383 (E_RNA) where: Base-Base interactions energy: -327.431 where: short stacking energy: -153.881 Base-Backbone interact. energy: -1.079 local terms energy: -203.507019 where: bonds (distance) C4'-P energy: -47.717 bonds (distance) P-C4' energy: -38.531 flat angles C4'-P-C4' energy: -45.205 flat angles P-C4'-P energy: -25.807 tors. eta vs tors. theta energy: -46.247 Dist. restrs. and SS energy: 1.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -558.729284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.729284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.393555 (E_RNA) where: Base-Base interactions energy: -343.186 where: short stacking energy: -170.385 Base-Backbone interact. energy: 0.021 local terms energy: -216.228109 where: bonds (distance) C4'-P energy: -47.641 bonds (distance) P-C4' energy: -43.496 flat angles C4'-P-C4' energy: -44.773 flat angles P-C4'-P energy: -29.058 tors. eta vs tors. theta energy: -51.260 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -490.738812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.738812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.102827 (E_RNA) where: Base-Base interactions energy: -304.192 where: short stacking energy: -157.834 Base-Backbone interact. energy: -0.491 local terms energy: -186.419780 where: bonds (distance) C4'-P energy: -38.081 bonds (distance) P-C4' energy: -37.005 flat angles C4'-P-C4' energy: -37.176 flat angles P-C4'-P energy: -29.893 tors. eta vs tors. theta energy: -44.265 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -451.504659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.504659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.123597 (E_RNA) where: Base-Base interactions energy: -302.227 where: short stacking energy: -130.384 Base-Backbone interact. energy: -0.892 local terms energy: -150.004352 where: bonds (distance) C4'-P energy: -32.337 bonds (distance) P-C4' energy: -41.093 flat angles C4'-P-C4' energy: -26.189 flat angles P-C4'-P energy: -23.134 tors. eta vs tors. theta energy: -27.251 Dist. restrs. and SS energy: 1.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -455.066845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.066845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.386503 (E_RNA) where: Base-Base interactions energy: -275.975 where: short stacking energy: -132.039 Base-Backbone interact. energy: -0.681 local terms energy: -178.730574 where: bonds (distance) C4'-P energy: -42.023 bonds (distance) P-C4' energy: -39.388 flat angles C4'-P-C4' energy: -41.781 flat angles P-C4'-P energy: -31.248 tors. eta vs tors. theta energy: -24.291 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -428.690334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.690334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.911815 (E_RNA) where: Base-Base interactions energy: -263.879 where: short stacking energy: -118.837 Base-Backbone interact. energy: -0.802 local terms energy: -164.231261 where: bonds (distance) C4'-P energy: -36.096 bonds (distance) P-C4' energy: -40.313 flat angles C4'-P-C4' energy: -38.255 flat angles P-C4'-P energy: -23.483 tors. eta vs tors. theta energy: -26.084 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -737.455748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.455748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.589192 (E_RNA) where: Base-Base interactions energy: -497.725 where: short stacking energy: -219.226 Base-Backbone interact. energy: -1.352 local terms energy: -238.512461 where: bonds (distance) C4'-P energy: -43.874 bonds (distance) P-C4' energy: -45.438 flat angles C4'-P-C4' energy: -53.543 flat angles P-C4'-P energy: -34.701 tors. eta vs tors. theta energy: -60.956 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -721.677820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.677820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.117666 (E_RNA) where: Base-Base interactions energy: -491.106 where: short stacking energy: -233.670 Base-Backbone interact. energy: -1.913 local terms energy: -229.098870 where: bonds (distance) C4'-P energy: -37.138 bonds (distance) P-C4' energy: -38.676 flat angles C4'-P-C4' energy: -52.854 flat angles P-C4'-P energy: -32.172 tors. eta vs tors. theta energy: -68.260 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -595.489335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.489335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.825544 (E_RNA) where: Base-Base interactions energy: -371.698 where: short stacking energy: -188.714 Base-Backbone interact. energy: -0.073 local terms energy: -225.054705 where: bonds (distance) C4'-P energy: -42.728 bonds (distance) P-C4' energy: -49.714 flat angles C4'-P-C4' energy: -40.667 flat angles P-C4'-P energy: -33.617 tors. eta vs tors. theta energy: -58.330 Dist. restrs. and SS energy: 1.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -577.898486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.898486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.292949 (E_RNA) where: Base-Base interactions energy: -357.668 where: short stacking energy: -199.074 Base-Backbone interact. energy: -0.119 local terms energy: -220.505989 where: bonds (distance) C4'-P energy: -39.325 bonds (distance) P-C4' energy: -45.411 flat angles C4'-P-C4' energy: -50.666 flat angles P-C4'-P energy: -29.749 tors. eta vs tors. theta energy: -55.355 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -536.726070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.726070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.623388 (E_RNA) where: Base-Base interactions energy: -346.913 where: short stacking energy: -161.152 Base-Backbone interact. energy: 1.131 local terms energy: -191.841463 where: bonds (distance) C4'-P energy: -43.559 bonds (distance) P-C4' energy: -39.422 flat angles C4'-P-C4' energy: -42.091 flat angles P-C4'-P energy: -25.509 tors. eta vs tors. theta energy: -41.260 Dist. restrs. and SS energy: 0.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -526.423982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.423982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.645195 (E_RNA) where: Base-Base interactions energy: -337.646 where: short stacking energy: -166.338 Base-Backbone interact. energy: -0.356 local terms energy: -188.642482 where: bonds (distance) C4'-P energy: -28.439 bonds (distance) P-C4' energy: -36.519 flat angles C4'-P-C4' energy: -44.470 flat angles P-C4'-P energy: -34.593 tors. eta vs tors. theta energy: -44.622 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -488.336975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.336975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.006921 (E_RNA) where: Base-Base interactions energy: -306.067 where: short stacking energy: -147.368 Base-Backbone interact. energy: 0.416 local terms energy: -183.356128 where: bonds (distance) C4'-P energy: -38.919 bonds (distance) P-C4' energy: -37.204 flat angles C4'-P-C4' energy: -52.089 flat angles P-C4'-P energy: -25.604 tors. eta vs tors. theta energy: -29.540 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -435.208894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.208894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.559470 (E_RNA) where: Base-Base interactions energy: -250.882 where: short stacking energy: -115.227 Base-Backbone interact. energy: 1.978 local terms energy: -186.655985 where: bonds (distance) C4'-P energy: -50.802 bonds (distance) P-C4' energy: -46.838 flat angles C4'-P-C4' energy: -45.876 flat angles P-C4'-P energy: -25.791 tors. eta vs tors. theta energy: -17.348 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -455.513729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.513729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.541924 (E_RNA) where: Base-Base interactions energy: -280.877 where: short stacking energy: -127.655 Base-Backbone interact. energy: -0.870 local terms energy: -175.794511 where: bonds (distance) C4'-P energy: -43.670 bonds (distance) P-C4' energy: -40.416 flat angles C4'-P-C4' energy: -48.961 flat angles P-C4'-P energy: -20.993 tors. eta vs tors. theta energy: -21.755 Dist. restrs. and SS energy: 2.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -441.508951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.508951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.695778 (E_RNA) where: Base-Base interactions energy: -267.163 where: short stacking energy: -111.781 Base-Backbone interact. energy: -0.419 local terms energy: -174.113460 where: bonds (distance) C4'-P energy: -46.032 bonds (distance) P-C4' energy: -46.080 flat angles C4'-P-C4' energy: -38.946 flat angles P-C4'-P energy: -24.577 tors. eta vs tors. theta energy: -18.479 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -720.432322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.432322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.959846 (E_RNA) where: Base-Base interactions energy: -470.049 where: short stacking energy: -215.541 Base-Backbone interact. energy: -2.509 local terms energy: -248.401216 where: bonds (distance) C4'-P energy: -47.991 bonds (distance) P-C4' energy: -41.981 flat angles C4'-P-C4' energy: -53.528 flat angles P-C4'-P energy: -39.860 tors. eta vs tors. theta energy: -65.042 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -736.700404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.700404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.471025 (E_RNA) where: Base-Base interactions energy: -502.875 where: short stacking energy: -243.153 Base-Backbone interact. energy: -1.225 local terms energy: -233.371339 where: bonds (distance) C4'-P energy: -46.006 bonds (distance) P-C4' energy: -42.682 flat angles C4'-P-C4' energy: -50.043 flat angles P-C4'-P energy: -20.091 tors. eta vs tors. theta energy: -74.549 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -606.714050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.714050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.527231 (E_RNA) where: Base-Base interactions energy: -368.472 where: short stacking energy: -185.371 Base-Backbone interact. energy: -0.742 local terms energy: -238.313329 where: bonds (distance) C4'-P energy: -46.265 bonds (distance) P-C4' energy: -50.406 flat angles C4'-P-C4' energy: -49.698 flat angles P-C4'-P energy: -33.194 tors. eta vs tors. theta energy: -58.750 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -555.362133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.362133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.128853 (E_RNA) where: Base-Base interactions energy: -350.966 where: short stacking energy: -180.920 Base-Backbone interact. energy: -0.182 local terms energy: -204.980515 where: bonds (distance) C4'-P energy: -39.768 bonds (distance) P-C4' energy: -42.272 flat angles C4'-P-C4' energy: -51.786 flat angles P-C4'-P energy: -24.874 tors. eta vs tors. theta energy: -46.281 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -529.077688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.077688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.573012 (E_RNA) where: Base-Base interactions energy: -326.784 where: short stacking energy: -157.838 Base-Backbone interact. energy: -0.460 local terms energy: -202.328638 where: bonds (distance) C4'-P energy: -41.723 bonds (distance) P-C4' energy: -49.512 flat angles C4'-P-C4' energy: -43.344 flat angles P-C4'-P energy: -28.829 tors. eta vs tors. theta energy: -38.922 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -522.514557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.514557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.896254 (E_RNA) where: Base-Base interactions energy: -338.042 where: short stacking energy: -163.235 Base-Backbone interact. energy: -0.195 local terms energy: -185.659454 where: bonds (distance) C4'-P energy: -36.632 bonds (distance) P-C4' energy: -42.293 flat angles C4'-P-C4' energy: -42.505 flat angles P-C4'-P energy: -22.595 tors. eta vs tors. theta energy: -41.635 Dist. restrs. and SS energy: 1.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -481.671260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.671260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.968549 (E_RNA) where: Base-Base interactions energy: -285.405 where: short stacking energy: -140.592 Base-Backbone interact. energy: -0.886 local terms energy: -195.677210 where: bonds (distance) C4'-P energy: -50.210 bonds (distance) P-C4' energy: -44.370 flat angles C4'-P-C4' energy: -33.039 flat angles P-C4'-P energy: -27.983 tors. eta vs tors. theta energy: -40.075 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -455.992963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.992963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.550060 (E_RNA) where: Base-Base interactions energy: -285.205 where: short stacking energy: -128.607 Base-Backbone interact. energy: -0.812 local terms energy: -170.533397 where: bonds (distance) C4'-P energy: -29.903 bonds (distance) P-C4' energy: -47.094 flat angles C4'-P-C4' energy: -36.742 flat angles P-C4'-P energy: -27.966 tors. eta vs tors. theta energy: -28.829 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -451.706401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.706401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.204053 (E_RNA) where: Base-Base interactions energy: -286.349 where: short stacking energy: -133.967 Base-Backbone interact. energy: -0.066 local terms energy: -165.789214 where: bonds (distance) C4'-P energy: -38.419 bonds (distance) P-C4' energy: -42.060 flat angles C4'-P-C4' energy: -37.213 flat angles P-C4'-P energy: -25.536 tors. eta vs tors. theta energy: -22.562 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -435.758851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.758851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.191792 (E_RNA) where: Base-Base interactions energy: -272.002 where: short stacking energy: -127.339 Base-Backbone interact. energy: -1.180 local terms energy: -163.009730 where: bonds (distance) C4'-P energy: -37.137 bonds (distance) P-C4' energy: -37.666 flat angles C4'-P-C4' energy: -36.188 flat angles P-C4'-P energy: -16.573 tors. eta vs tors. theta energy: -35.446 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -757.370868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.370868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.524721 (E_RNA) where: Base-Base interactions energy: -496.594 where: short stacking energy: -239.608 Base-Backbone interact. energy: 0.229 local terms energy: -261.159749 where: bonds (distance) C4'-P energy: -53.359 bonds (distance) P-C4' energy: -46.653 flat angles C4'-P-C4' energy: -55.840 flat angles P-C4'-P energy: -31.402 tors. eta vs tors. theta energy: -73.906 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -717.485511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.485511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.840841 (E_RNA) where: Base-Base interactions energy: -489.727 where: short stacking energy: -222.214 Base-Backbone interact. energy: -3.232 local terms energy: -224.881769 where: bonds (distance) C4'-P energy: -50.062 bonds (distance) P-C4' energy: -39.389 flat angles C4'-P-C4' energy: -43.337 flat angles P-C4'-P energy: -24.422 tors. eta vs tors. theta energy: -67.672 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -593.292530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.292530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.609616 (E_RNA) where: Base-Base interactions energy: -369.161 where: short stacking energy: -191.921 Base-Backbone interact. energy: -0.366 local terms energy: -224.082430 where: bonds (distance) C4'-P energy: -49.547 bonds (distance) P-C4' energy: -51.308 flat angles C4'-P-C4' energy: -39.917 flat angles P-C4'-P energy: -27.268 tors. eta vs tors. theta energy: -56.042 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -550.215138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.215138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.421265 (E_RNA) where: Base-Base interactions energy: -341.967 where: short stacking energy: -172.551 Base-Backbone interact. energy: -0.261 local terms energy: -208.192891 where: bonds (distance) C4'-P energy: -38.165 bonds (distance) P-C4' energy: -46.156 flat angles C4'-P-C4' energy: -41.206 flat angles P-C4'-P energy: -35.650 tors. eta vs tors. theta energy: -47.015 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -547.706647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.706647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.224544 (E_RNA) where: Base-Base interactions energy: -335.907 where: short stacking energy: -147.140 Base-Backbone interact. energy: 0.134 local terms energy: -212.451787 where: bonds (distance) C4'-P energy: -44.732 bonds (distance) P-C4' energy: -48.988 flat angles C4'-P-C4' energy: -40.823 flat angles P-C4'-P energy: -33.926 tors. eta vs tors. theta energy: -43.983 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -536.127289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.127289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.355828 (E_RNA) where: Base-Base interactions energy: -327.551 where: short stacking energy: -161.581 Base-Backbone interact. energy: -0.689 local terms energy: -208.116582 where: bonds (distance) C4'-P energy: -42.341 bonds (distance) P-C4' energy: -46.967 flat angles C4'-P-C4' energy: -41.014 flat angles P-C4'-P energy: -27.581 tors. eta vs tors. theta energy: -50.213 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -485.525366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.525366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.651349 (E_RNA) where: Base-Base interactions energy: -293.470 where: short stacking energy: -148.802 Base-Backbone interact. energy: -0.003 local terms energy: -192.178048 where: bonds (distance) C4'-P energy: -37.305 bonds (distance) P-C4' energy: -38.217 flat angles C4'-P-C4' energy: -54.979 flat angles P-C4'-P energy: -26.423 tors. eta vs tors. theta energy: -35.254 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -499.100582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.100582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.151547 (E_RNA) where: Base-Base interactions energy: -325.890 where: short stacking energy: -152.195 Base-Backbone interact. energy: 0.955 local terms energy: -174.216983 where: bonds (distance) C4'-P energy: -28.744 bonds (distance) P-C4' energy: -31.123 flat angles C4'-P-C4' energy: -42.016 flat angles P-C4'-P energy: -30.445 tors. eta vs tors. theta energy: -41.889 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -443.551975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.551975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.806013 (E_RNA) where: Base-Base interactions energy: -268.669 where: short stacking energy: -142.736 Base-Backbone interact. energy: 0.756 local terms energy: -176.892699 where: bonds (distance) C4'-P energy: -46.088 bonds (distance) P-C4' energy: -31.886 flat angles C4'-P-C4' energy: -37.284 flat angles P-C4'-P energy: -25.656 tors. eta vs tors. theta energy: -35.979 Dist. restrs. and SS energy: 1.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -413.176146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.176146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.863587 (E_RNA) where: Base-Base interactions energy: -250.704 where: short stacking energy: -111.911 Base-Backbone interact. energy: -0.372 local terms energy: -162.786854 where: bonds (distance) C4'-P energy: -47.882 bonds (distance) P-C4' energy: -28.932 flat angles C4'-P-C4' energy: -32.245 flat angles P-C4'-P energy: -26.978 tors. eta vs tors. theta energy: -26.749 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -740.931486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.931486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.247039 (E_RNA) where: Base-Base interactions energy: -489.202 where: short stacking energy: -233.987 Base-Backbone interact. energy: -0.382 local terms energy: -252.663566 where: bonds (distance) C4'-P energy: -47.619 bonds (distance) P-C4' energy: -52.281 flat angles C4'-P-C4' energy: -50.883 flat angles P-C4'-P energy: -34.535 tors. eta vs tors. theta energy: -67.345 Dist. restrs. and SS energy: 1.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -711.538074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.538074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.860685 (E_RNA) where: Base-Base interactions energy: -471.297 where: short stacking energy: -217.463 Base-Backbone interact. energy: -1.775 local terms energy: -238.788732 where: bonds (distance) C4'-P energy: -41.538 bonds (distance) P-C4' energy: -49.945 flat angles C4'-P-C4' energy: -46.758 flat angles P-C4'-P energy: -34.011 tors. eta vs tors. theta energy: -66.537 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -594.107341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.107341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.886045 (E_RNA) where: Base-Base interactions energy: -364.714 where: short stacking energy: -210.049 Base-Backbone interact. energy: -0.147 local terms energy: -230.025513 where: bonds (distance) C4'-P energy: -48.743 bonds (distance) P-C4' energy: -40.494 flat angles C4'-P-C4' energy: -43.561 flat angles P-C4'-P energy: -37.770 tors. eta vs tors. theta energy: -59.457 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -582.178966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.178966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.313545 (E_RNA) where: Base-Base interactions energy: -372.057 where: short stacking energy: -193.280 Base-Backbone interact. energy: 4.669 local terms energy: -214.926189 where: bonds (distance) C4'-P energy: -45.687 bonds (distance) P-C4' energy: -44.809 flat angles C4'-P-C4' energy: -47.012 flat angles P-C4'-P energy: -26.142 tors. eta vs tors. theta energy: -51.277 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -512.888391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.888391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.212731 (E_RNA) where: Base-Base interactions energy: -317.021 where: short stacking energy: -174.229 Base-Backbone interact. energy: 1.026 local terms energy: -197.218690 where: bonds (distance) C4'-P energy: -38.179 bonds (distance) P-C4' energy: -38.728 flat angles C4'-P-C4' energy: -46.042 flat angles P-C4'-P energy: -32.475 tors. eta vs tors. theta energy: -41.794 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -531.795048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.795048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.156965 (E_RNA) where: Base-Base interactions energy: -324.890 where: short stacking energy: -164.874 Base-Backbone interact. energy: -0.510 local terms energy: -207.756326 where: bonds (distance) C4'-P energy: -46.494 bonds (distance) P-C4' energy: -42.837 flat angles C4'-P-C4' energy: -37.492 flat angles P-C4'-P energy: -36.160 tors. eta vs tors. theta energy: -44.775 Dist. restrs. and SS energy: 1.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -457.269807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.269807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.813999 (E_RNA) where: Base-Base interactions energy: -287.176 where: short stacking energy: -115.669 Base-Backbone interact. energy: -0.030 local terms energy: -170.607689 where: bonds (distance) C4'-P energy: -39.330 bonds (distance) P-C4' energy: -41.335 flat angles C4'-P-C4' energy: -45.807 flat angles P-C4'-P energy: -26.614 tors. eta vs tors. theta energy: -17.522 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -503.854979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.854979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.554030 (E_RNA) where: Base-Base interactions energy: -333.131 where: short stacking energy: -157.384 Base-Backbone interact. energy: -0.881 local terms energy: -170.542513 where: bonds (distance) C4'-P energy: -29.533 bonds (distance) P-C4' energy: -33.539 flat angles C4'-P-C4' energy: -43.980 flat angles P-C4'-P energy: -29.479 tors. eta vs tors. theta energy: -34.011 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -486.089370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.089370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.045564 (E_RNA) where: Base-Base interactions energy: -302.560 where: short stacking energy: -146.124 Base-Backbone interact. energy: -0.497 local terms energy: -183.988829 where: bonds (distance) C4'-P energy: -40.930 bonds (distance) P-C4' energy: -34.270 flat angles C4'-P-C4' energy: -38.823 flat angles P-C4'-P energy: -30.928 tors. eta vs tors. theta energy: -39.038 Dist. restrs. and SS energy: 0.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -411.970110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.970110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.491629 (E_RNA) where: Base-Base interactions energy: -250.383 where: short stacking energy: -118.200 Base-Backbone interact. energy: 0.415 local terms energy: -162.523095 where: bonds (distance) C4'-P energy: -34.343 bonds (distance) P-C4' energy: -42.102 flat angles C4'-P-C4' energy: -34.568 flat angles P-C4'-P energy: -28.643 tors. eta vs tors. theta energy: -22.867 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -721.649778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.649778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.003853 (E_RNA) where: Base-Base interactions energy: -486.266 where: short stacking energy: -228.336 Base-Backbone interact. energy: -0.604 local terms energy: -235.133736 where: bonds (distance) C4'-P energy: -32.366 bonds (distance) P-C4' energy: -48.836 flat angles C4'-P-C4' energy: -52.180 flat angles P-C4'-P energy: -36.448 tors. eta vs tors. theta energy: -65.304 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -721.768156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.768156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.816250 (E_RNA) where: Base-Base interactions energy: -488.614 where: short stacking energy: -199.046 Base-Backbone interact. energy: -2.253 local terms energy: -230.949481 where: bonds (distance) C4'-P energy: -44.992 bonds (distance) P-C4' energy: -40.740 flat angles C4'-P-C4' energy: -54.038 flat angles P-C4'-P energy: -30.161 tors. eta vs tors. theta energy: -61.019 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -574.081214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.081214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.316678 (E_RNA) where: Base-Base interactions energy: -361.559 where: short stacking energy: -172.144 Base-Backbone interact. energy: -0.525 local terms energy: -212.232389 where: bonds (distance) C4'-P energy: -41.957 bonds (distance) P-C4' energy: -51.625 flat angles C4'-P-C4' energy: -40.532 flat angles P-C4'-P energy: -26.143 tors. eta vs tors. theta energy: -51.975 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -559.352530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.352530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.844955 (E_RNA) where: Base-Base interactions energy: -346.247 where: short stacking energy: -163.014 Base-Backbone interact. energy: -1.035 local terms energy: -212.563702 where: bonds (distance) C4'-P energy: -41.719 bonds (distance) P-C4' energy: -48.012 flat angles C4'-P-C4' energy: -48.849 flat angles P-C4'-P energy: -33.196 tors. eta vs tors. theta energy: -40.788 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -565.113876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.113876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.965283 (E_RNA) where: Base-Base interactions energy: -358.825 where: short stacking energy: -163.906 Base-Backbone interact. energy: -0.373 local terms energy: -206.767570 where: bonds (distance) C4'-P energy: -40.283 bonds (distance) P-C4' energy: -37.247 flat angles C4'-P-C4' energy: -46.227 flat angles P-C4'-P energy: -34.342 tors. eta vs tors. theta energy: -48.669 Dist. restrs. and SS energy: 0.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -476.457768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.457768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.234010 (E_RNA) where: Base-Base interactions energy: -285.874 where: short stacking energy: -130.588 Base-Backbone interact. energy: -0.655 local terms energy: -190.705363 where: bonds (distance) C4'-P energy: -45.239 bonds (distance) P-C4' energy: -47.293 flat angles C4'-P-C4' energy: -40.755 flat angles P-C4'-P energy: -23.096 tors. eta vs tors. theta energy: -34.322 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -494.165807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.165807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.460093 (E_RNA) where: Base-Base interactions energy: -317.380 where: short stacking energy: -138.935 Base-Backbone interact. energy: 2.959 local terms energy: -180.039345 where: bonds (distance) C4'-P energy: -34.709 bonds (distance) P-C4' energy: -46.162 flat angles C4'-P-C4' energy: -38.992 flat angles P-C4'-P energy: -27.712 tors. eta vs tors. theta energy: -32.464 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -436.206977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.206977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.098256 (E_RNA) where: Base-Base interactions energy: -259.388 where: short stacking energy: -117.193 Base-Backbone interact. energy: -0.534 local terms energy: -177.177164 where: bonds (distance) C4'-P energy: -33.158 bonds (distance) P-C4' energy: -40.495 flat angles C4'-P-C4' energy: -42.672 flat angles P-C4'-P energy: -34.322 tors. eta vs tors. theta energy: -26.530 Dist. restrs. and SS energy: 0.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -461.353246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.353246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.822525 (E_RNA) where: Base-Base interactions energy: -283.241 where: short stacking energy: -149.100 Base-Backbone interact. energy: 3.343 local terms energy: -181.924527 where: bonds (distance) C4'-P energy: -34.159 bonds (distance) P-C4' energy: -37.390 flat angles C4'-P-C4' energy: -37.944 flat angles P-C4'-P energy: -28.182 tors. eta vs tors. theta energy: -44.250 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -411.381741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.381741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.759925 (E_RNA) where: Base-Base interactions energy: -263.569 where: short stacking energy: -120.798 Base-Backbone interact. energy: 4.036 local terms energy: -152.226944 where: bonds (distance) C4'-P energy: -40.770 bonds (distance) P-C4' energy: -44.531 flat angles C4'-P-C4' energy: -23.902 flat angles P-C4'-P energy: -28.195 tors. eta vs tors. theta energy: -14.829 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -723.225470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.225470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.412031 (E_RNA) where: Base-Base interactions energy: -478.730 where: short stacking energy: -245.746 Base-Backbone interact. energy: 0.344 local terms energy: -245.026049 where: bonds (distance) C4'-P energy: -43.273 bonds (distance) P-C4' energy: -41.720 flat angles C4'-P-C4' energy: -52.786 flat angles P-C4'-P energy: -32.410 tors. eta vs tors. theta energy: -74.837 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -715.943122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.943122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.229048 (E_RNA) where: Base-Base interactions energy: -484.570 where: short stacking energy: -200.560 Base-Backbone interact. energy: -2.964 local terms energy: -228.695010 where: bonds (distance) C4'-P energy: -48.965 bonds (distance) P-C4' energy: -40.968 flat angles C4'-P-C4' energy: -45.171 flat angles P-C4'-P energy: -32.845 tors. eta vs tors. theta energy: -60.747 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -588.576630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.576630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.867984 (E_RNA) where: Base-Base interactions energy: -358.770 where: short stacking energy: -195.151 Base-Backbone interact. energy: -0.568 local terms energy: -230.529757 where: bonds (distance) C4'-P energy: -45.482 bonds (distance) P-C4' energy: -39.397 flat angles C4'-P-C4' energy: -52.755 flat angles P-C4'-P energy: -34.978 tors. eta vs tors. theta energy: -57.918 Dist. restrs. and SS energy: 1.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -576.961433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.961433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.308247 (E_RNA) where: Base-Base interactions energy: -350.935 where: short stacking energy: -174.980 Base-Backbone interact. energy: -0.030 local terms energy: -226.342572 where: bonds (distance) C4'-P energy: -47.125 bonds (distance) P-C4' energy: -46.940 flat angles C4'-P-C4' energy: -52.216 flat angles P-C4'-P energy: -35.188 tors. eta vs tors. theta energy: -44.874 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -534.824717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.824717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.611728 (E_RNA) where: Base-Base interactions energy: -325.526 where: short stacking energy: -153.515 Base-Backbone interact. energy: -1.498 local terms energy: -208.587316 where: bonds (distance) C4'-P energy: -46.455 bonds (distance) P-C4' energy: -47.508 flat angles C4'-P-C4' energy: -40.054 flat angles P-C4'-P energy: -30.358 tors. eta vs tors. theta energy: -44.212 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -523.408619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.408619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.459787 (E_RNA) where: Base-Base interactions energy: -312.237 where: short stacking energy: -160.171 Base-Backbone interact. energy: -0.619 local terms energy: -210.603614 where: bonds (distance) C4'-P energy: -52.311 bonds (distance) P-C4' energy: -45.092 flat angles C4'-P-C4' energy: -52.535 flat angles P-C4'-P energy: -27.451 tors. eta vs tors. theta energy: -33.215 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -472.227924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.227924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.610522 (E_RNA) where: Base-Base interactions energy: -296.408 where: short stacking energy: -142.473 Base-Backbone interact. energy: -0.427 local terms energy: -175.775625 where: bonds (distance) C4'-P energy: -38.227 bonds (distance) P-C4' energy: -36.156 flat angles C4'-P-C4' energy: -44.574 flat angles P-C4'-P energy: -24.061 tors. eta vs tors. theta energy: -32.758 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -454.122320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.122320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.100654 (E_RNA) where: Base-Base interactions energy: -279.470 where: short stacking energy: -132.353 Base-Backbone interact. energy: -0.171 local terms energy: -175.459474 where: bonds (distance) C4'-P energy: -35.959 bonds (distance) P-C4' energy: -44.045 flat angles C4'-P-C4' energy: -47.746 flat angles P-C4'-P energy: -15.986 tors. eta vs tors. theta energy: -31.724 Dist. restrs. and SS energy: 0.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -450.486320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.486320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.881117 (E_RNA) where: Base-Base interactions energy: -283.597 where: short stacking energy: -133.215 Base-Backbone interact. energy: -0.419 local terms energy: -167.865174 where: bonds (distance) C4'-P energy: -42.973 bonds (distance) P-C4' energy: -35.747 flat angles C4'-P-C4' energy: -39.620 flat angles P-C4'-P energy: -23.614 tors. eta vs tors. theta energy: -25.911 Dist. restrs. and SS energy: 1.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -449.267443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.267443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.490925 (E_RNA) where: Base-Base interactions energy: -302.597 where: short stacking energy: -140.781 Base-Backbone interact. energy: -0.417 local terms energy: -146.476618 where: bonds (distance) C4'-P energy: -34.764 bonds (distance) P-C4' energy: -23.588 flat angles C4'-P-C4' energy: -27.523 flat angles P-C4'-P energy: -29.288 tors. eta vs tors. theta energy: -31.313 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -739.318571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.318571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.517034 (E_RNA) where: Base-Base interactions energy: -492.545 where: short stacking energy: -215.921 Base-Backbone interact. energy: 0.254 local terms energy: -247.226392 where: bonds (distance) C4'-P energy: -49.087 bonds (distance) P-C4' energy: -48.460 flat angles C4'-P-C4' energy: -52.816 flat angles P-C4'-P energy: -39.375 tors. eta vs tors. theta energy: -57.489 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -719.881460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.881460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.247327 (E_RNA) where: Base-Base interactions energy: -478.446 where: short stacking energy: -238.730 Base-Backbone interact. energy: -0.597 local terms energy: -242.205257 where: bonds (distance) C4'-P energy: -42.112 bonds (distance) P-C4' energy: -45.971 flat angles C4'-P-C4' energy: -50.764 flat angles P-C4'-P energy: -30.008 tors. eta vs tors. theta energy: -73.350 Dist. restrs. and SS energy: 1.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -565.074400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.074400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.046246 (E_RNA) where: Base-Base interactions energy: -345.367 where: short stacking energy: -170.868 Base-Backbone interact. energy: 0.204 local terms energy: -220.883157 where: bonds (distance) C4'-P energy: -45.055 bonds (distance) P-C4' energy: -48.513 flat angles C4'-P-C4' energy: -49.754 flat angles P-C4'-P energy: -34.541 tors. eta vs tors. theta energy: -43.020 Dist. restrs. and SS energy: 0.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -548.758941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.758941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.003928 (E_RNA) where: Base-Base interactions energy: -346.350 where: short stacking energy: -174.102 Base-Backbone interact. energy: -0.335 local terms energy: -203.319099 where: bonds (distance) C4'-P energy: -46.465 bonds (distance) P-C4' energy: -45.967 flat angles C4'-P-C4' energy: -45.588 flat angles P-C4'-P energy: -26.187 tors. eta vs tors. theta energy: -39.112 Dist. restrs. and SS energy: 1.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -536.629606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.629606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.132796 (E_RNA) where: Base-Base interactions energy: -341.652 where: short stacking energy: -159.890 Base-Backbone interact. energy: -0.509 local terms energy: -194.971588 where: bonds (distance) C4'-P energy: -39.320 bonds (distance) P-C4' energy: -37.987 flat angles C4'-P-C4' energy: -49.241 flat angles P-C4'-P energy: -30.309 tors. eta vs tors. theta energy: -38.114 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -532.097949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.097949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.580783 (E_RNA) where: Base-Base interactions energy: -326.786 where: short stacking energy: -151.796 Base-Backbone interact. energy: -0.683 local terms energy: -205.112351 where: bonds (distance) C4'-P energy: -43.670 bonds (distance) P-C4' energy: -42.039 flat angles C4'-P-C4' energy: -50.675 flat angles P-C4'-P energy: -26.265 tors. eta vs tors. theta energy: -42.464 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -473.709034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.709034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.417054 (E_RNA) where: Base-Base interactions energy: -280.509 where: short stacking energy: -129.972 Base-Backbone interact. energy: -0.682 local terms energy: -193.225626 where: bonds (distance) C4'-P energy: -41.859 bonds (distance) P-C4' energy: -46.842 flat angles C4'-P-C4' energy: -44.825 flat angles P-C4'-P energy: -32.811 tors. eta vs tors. theta energy: -26.889 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -491.713137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.713137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.149591 (E_RNA) where: Base-Base interactions energy: -294.485 where: short stacking energy: -123.255 Base-Backbone interact. energy: 1.712 local terms energy: -199.376944 where: bonds (distance) C4'-P energy: -45.603 bonds (distance) P-C4' energy: -44.844 flat angles C4'-P-C4' energy: -41.374 flat angles P-C4'-P energy: -32.689 tors. eta vs tors. theta energy: -34.867 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -444.471213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.471213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.888395 (E_RNA) where: Base-Base interactions energy: -286.403 where: short stacking energy: -129.383 Base-Backbone interact. energy: -0.221 local terms energy: -158.264869 where: bonds (distance) C4'-P energy: -31.674 bonds (distance) P-C4' energy: -35.729 flat angles C4'-P-C4' energy: -32.968 flat angles P-C4'-P energy: -24.303 tors. eta vs tors. theta energy: -33.591 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -443.693171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.693171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.966533 (E_RNA) where: Base-Base interactions energy: -284.768 where: short stacking energy: -136.209 Base-Backbone interact. energy: -0.620 local terms energy: -158.578304 where: bonds (distance) C4'-P energy: -41.194 bonds (distance) P-C4' energy: -34.906 flat angles C4'-P-C4' energy: -32.158 flat angles P-C4'-P energy: -19.505 tors. eta vs tors. theta energy: -30.816 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -708.870637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.870637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.059338 (E_RNA) where: Base-Base interactions energy: -478.456 where: short stacking energy: -199.834 Base-Backbone interact. energy: -2.308 local terms energy: -228.295088 where: bonds (distance) C4'-P energy: -45.682 bonds (distance) P-C4' energy: -48.280 flat angles C4'-P-C4' energy: -48.551 flat angles P-C4'-P energy: -27.928 tors. eta vs tors. theta energy: -57.854 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -716.756500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.756500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.849466 (E_RNA) where: Base-Base interactions energy: -481.964 where: short stacking energy: -231.555 Base-Backbone interact. energy: -0.465 local terms energy: -235.421091 where: bonds (distance) C4'-P energy: -49.006 bonds (distance) P-C4' energy: -41.586 flat angles C4'-P-C4' energy: -44.528 flat angles P-C4'-P energy: -31.583 tors. eta vs tors. theta energy: -68.719 Dist. restrs. and SS energy: 1.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -586.085363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.085363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.383392 (E_RNA) where: Base-Base interactions energy: -366.445 where: short stacking energy: -191.928 Base-Backbone interact. energy: -0.083 local terms energy: -220.855179 where: bonds (distance) C4'-P energy: -47.002 bonds (distance) P-C4' energy: -45.402 flat angles C4'-P-C4' energy: -48.010 flat angles P-C4'-P energy: -30.814 tors. eta vs tors. theta energy: -49.627 Dist. restrs. and SS energy: 1.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -534.935265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.935265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.151489 (E_RNA) where: Base-Base interactions energy: -339.194 where: short stacking energy: -176.993 Base-Backbone interact. energy: -0.117 local terms energy: -195.840141 where: bonds (distance) C4'-P energy: -54.107 bonds (distance) P-C4' energy: -31.640 flat angles C4'-P-C4' energy: -44.866 flat angles P-C4'-P energy: -21.896 tors. eta vs tors. theta energy: -43.331 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -524.561871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.561871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.980113 (E_RNA) where: Base-Base interactions energy: -353.791 where: short stacking energy: -169.286 Base-Backbone interact. energy: 1.036 local terms energy: -172.224927 where: bonds (distance) C4'-P energy: -29.900 bonds (distance) P-C4' energy: -34.897 flat angles C4'-P-C4' energy: -45.140 flat angles P-C4'-P energy: -24.004 tors. eta vs tors. theta energy: -38.283 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -518.983238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.983238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.645399 (E_RNA) where: Base-Base interactions energy: -334.542 where: short stacking energy: -147.222 Base-Backbone interact. energy: -1.862 local terms energy: -183.241327 where: bonds (distance) C4'-P energy: -35.480 bonds (distance) P-C4' energy: -45.309 flat angles C4'-P-C4' energy: -40.460 flat angles P-C4'-P energy: -23.072 tors. eta vs tors. theta energy: -38.921 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -485.200872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.200872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.811419 (E_RNA) where: Base-Base interactions energy: -294.554 where: short stacking energy: -135.931 Base-Backbone interact. energy: -0.259 local terms energy: -190.998777 where: bonds (distance) C4'-P energy: -45.421 bonds (distance) P-C4' energy: -51.039 flat angles C4'-P-C4' energy: -37.767 flat angles P-C4'-P energy: -25.910 tors. eta vs tors. theta energy: -30.861 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -449.959168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.959168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.064406 (E_RNA) where: Base-Base interactions energy: -277.344 where: short stacking energy: -128.244 Base-Backbone interact. energy: -1.252 local terms energy: -171.468189 where: bonds (distance) C4'-P energy: -41.591 bonds (distance) P-C4' energy: -45.043 flat angles C4'-P-C4' energy: -32.619 flat angles P-C4'-P energy: -28.430 tors. eta vs tors. theta energy: -23.784 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -443.630323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.630323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.886975 (E_RNA) where: Base-Base interactions energy: -286.506 where: short stacking energy: -125.926 Base-Backbone interact. energy: -2.805 local terms energy: -154.575380 where: bonds (distance) C4'-P energy: -32.260 bonds (distance) P-C4' energy: -28.516 flat angles C4'-P-C4' energy: -46.597 flat angles P-C4'-P energy: -18.806 tors. eta vs tors. theta energy: -28.395 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -422.856608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.856608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.586410 (E_RNA) where: Base-Base interactions energy: -254.329 where: short stacking energy: -125.709 Base-Backbone interact. energy: 3.051 local terms energy: -172.308857 where: bonds (distance) C4'-P energy: -42.258 bonds (distance) P-C4' energy: -43.546 flat angles C4'-P-C4' energy: -36.833 flat angles P-C4'-P energy: -25.895 tors. eta vs tors. theta energy: -23.777 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -726.345561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.345561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.670644 (E_RNA) where: Base-Base interactions energy: -496.174 where: short stacking energy: -220.367 Base-Backbone interact. energy: 0.552 local terms energy: -231.048446 where: bonds (distance) C4'-P energy: -45.051 bonds (distance) P-C4' energy: -42.545 flat angles C4'-P-C4' energy: -52.076 flat angles P-C4'-P energy: -33.037 tors. eta vs tors. theta energy: -58.340 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -715.647371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.647371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.213921 (E_RNA) where: Base-Base interactions energy: -476.984 where: short stacking energy: -236.169 Base-Backbone interact. energy: 2.422 local terms energy: -241.652495 where: bonds (distance) C4'-P energy: -43.171 bonds (distance) P-C4' energy: -43.991 flat angles C4'-P-C4' energy: -49.537 flat angles P-C4'-P energy: -36.373 tors. eta vs tors. theta energy: -68.580 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -583.620360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.620360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.633103 (E_RNA) where: Base-Base interactions energy: -368.486 where: short stacking energy: -183.986 Base-Backbone interact. energy: -1.244 local terms energy: -215.903757 where: bonds (distance) C4'-P energy: -46.253 bonds (distance) P-C4' energy: -35.466 flat angles C4'-P-C4' energy: -42.946 flat angles P-C4'-P energy: -37.138 tors. eta vs tors. theta energy: -54.101 Dist. restrs. and SS energy: 2.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -539.803567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.803567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.912523 (E_RNA) where: Base-Base interactions energy: -334.453 where: short stacking energy: -163.432 Base-Backbone interact. energy: -0.700 local terms energy: -204.758929 where: bonds (distance) C4'-P energy: -34.626 bonds (distance) P-C4' energy: -43.130 flat angles C4'-P-C4' energy: -54.808 flat angles P-C4'-P energy: -28.785 tors. eta vs tors. theta energy: -43.410 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -519.973649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.973649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.009668 (E_RNA) where: Base-Base interactions energy: -319.060 where: short stacking energy: -158.812 Base-Backbone interact. energy: -1.063 local terms energy: -199.886637 where: bonds (distance) C4'-P energy: -41.636 bonds (distance) P-C4' energy: -36.345 flat angles C4'-P-C4' energy: -45.249 flat angles P-C4'-P energy: -40.263 tors. eta vs tors. theta energy: -36.394 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -498.416463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.416463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.763989 (E_RNA) where: Base-Base interactions energy: -320.240 where: short stacking energy: -154.149 Base-Backbone interact. energy: -1.278 local terms energy: -177.246139 where: bonds (distance) C4'-P energy: -40.174 bonds (distance) P-C4' energy: -39.733 flat angles C4'-P-C4' energy: -34.630 flat angles P-C4'-P energy: -33.835 tors. eta vs tors. theta energy: -28.874 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -478.703679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.703679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.144739 (E_RNA) where: Base-Base interactions energy: -295.068 where: short stacking energy: -147.373 Base-Backbone interact. energy: -0.436 local terms energy: -184.640284 where: bonds (distance) C4'-P energy: -43.109 bonds (distance) P-C4' energy: -35.629 flat angles C4'-P-C4' energy: -43.119 flat angles P-C4'-P energy: -25.189 tors. eta vs tors. theta energy: -37.593 Dist. restrs. and SS energy: 1.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -471.094163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.094163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.366663 (E_RNA) where: Base-Base interactions energy: -292.264 where: short stacking energy: -132.938 Base-Backbone interact. energy: -3.116 local terms energy: -176.986247 where: bonds (distance) C4'-P energy: -46.382 bonds (distance) P-C4' energy: -44.491 flat angles C4'-P-C4' energy: -42.454 flat angles P-C4'-P energy: -24.049 tors. eta vs tors. theta energy: -19.610 Dist. restrs. and SS energy: 1.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -422.663922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.663922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.727498 (E_RNA) where: Base-Base interactions energy: -245.910 where: short stacking energy: -119.347 Base-Backbone interact. energy: -1.617 local terms energy: -177.200651 where: bonds (distance) C4'-P energy: -37.175 bonds (distance) P-C4' energy: -45.575 flat angles C4'-P-C4' energy: -28.027 flat angles P-C4'-P energy: -35.587 tors. eta vs tors. theta energy: -30.835 Dist. restrs. and SS energy: 2.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -435.514436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.514436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.893339 (E_RNA) where: Base-Base interactions energy: -269.192 where: short stacking energy: -121.275 Base-Backbone interact. energy: 2.032 local terms energy: -168.732911 where: bonds (distance) C4'-P energy: -37.962 bonds (distance) P-C4' energy: -40.455 flat angles C4'-P-C4' energy: -34.210 flat angles P-C4'-P energy: -28.795 tors. eta vs tors. theta energy: -27.311 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -752.938017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.938017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.366614 (E_RNA) where: Base-Base interactions energy: -499.007 where: short stacking energy: -210.268 Base-Backbone interact. energy: -3.385 local terms energy: -250.975278 where: bonds (distance) C4'-P energy: -46.387 bonds (distance) P-C4' energy: -49.497 flat angles C4'-P-C4' energy: -49.246 flat angles P-C4'-P energy: -38.020 tors. eta vs tors. theta energy: -67.825 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -715.424672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.424672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.964521 (E_RNA) where: Base-Base interactions energy: -467.183 where: short stacking energy: -236.714 Base-Backbone interact. energy: -0.460 local terms energy: -248.321439 where: bonds (distance) C4'-P energy: -45.140 bonds (distance) P-C4' energy: -46.649 flat angles C4'-P-C4' energy: -53.316 flat angles P-C4'-P energy: -32.662 tors. eta vs tors. theta energy: -70.555 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -586.154927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.154927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.667788 (E_RNA) where: Base-Base interactions energy: -370.843 where: short stacking energy: -199.074 Base-Backbone interact. energy: 4.442 local terms energy: -220.266885 where: bonds (distance) C4'-P energy: -43.735 bonds (distance) P-C4' energy: -43.884 flat angles C4'-P-C4' energy: -49.199 flat angles P-C4'-P energy: -33.700 tors. eta vs tors. theta energy: -49.748 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -579.925339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.925339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.366251 (E_RNA) where: Base-Base interactions energy: -365.791 where: short stacking energy: -184.327 Base-Backbone interact. energy: 0.050 local terms energy: -214.625204 where: bonds (distance) C4'-P energy: -37.707 bonds (distance) P-C4' energy: -41.293 flat angles C4'-P-C4' energy: -53.114 flat angles P-C4'-P energy: -31.808 tors. eta vs tors. theta energy: -50.703 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -509.423817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.423817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.020541 (E_RNA) where: Base-Base interactions energy: -303.525 where: short stacking energy: -151.512 Base-Backbone interact. energy: -0.585 local terms energy: -205.910985 where: bonds (distance) C4'-P energy: -44.494 bonds (distance) P-C4' energy: -42.310 flat angles C4'-P-C4' energy: -44.952 flat angles P-C4'-P energy: -32.151 tors. eta vs tors. theta energy: -42.004 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -497.611114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.611114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.065066 (E_RNA) where: Base-Base interactions energy: -306.572 where: short stacking energy: -152.772 Base-Backbone interact. energy: -0.261 local terms energy: -191.232007 where: bonds (distance) C4'-P energy: -37.993 bonds (distance) P-C4' energy: -43.774 flat angles C4'-P-C4' energy: -48.084 flat angles P-C4'-P energy: -20.763 tors. eta vs tors. theta energy: -40.618 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -479.210140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.210140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.144138 (E_RNA) where: Base-Base interactions energy: -291.874 where: short stacking energy: -145.307 Base-Backbone interact. energy: -0.879 local terms energy: -187.391085 where: bonds (distance) C4'-P energy: -48.554 bonds (distance) P-C4' energy: -41.200 flat angles C4'-P-C4' energy: -38.708 flat angles P-C4'-P energy: -26.058 tors. eta vs tors. theta energy: -32.871 Dist. restrs. and SS energy: 0.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -433.363107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.363107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.550472 (E_RNA) where: Base-Base interactions energy: -256.412 where: short stacking energy: -134.495 Base-Backbone interact. energy: -1.609 local terms energy: -175.528929 where: bonds (distance) C4'-P energy: -44.253 bonds (distance) P-C4' energy: -42.357 flat angles C4'-P-C4' energy: -37.784 flat angles P-C4'-P energy: -21.897 tors. eta vs tors. theta energy: -29.238 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -448.397770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.397770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.972531 (E_RNA) where: Base-Base interactions energy: -279.183 where: short stacking energy: -126.161 Base-Backbone interact. energy: 1.818 local terms energy: -172.607301 where: bonds (distance) C4'-P energy: -42.059 bonds (distance) P-C4' energy: -40.585 flat angles C4'-P-C4' energy: -47.801 flat angles P-C4'-P energy: -17.140 tors. eta vs tors. theta energy: -25.022 Dist. restrs. and SS energy: 1.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -435.129105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.129105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.294925 (E_RNA) where: Base-Base interactions energy: -258.608 where: short stacking energy: -126.118 Base-Backbone interact. energy: 2.571 local terms energy: -179.258187 where: bonds (distance) C4'-P energy: -43.138 bonds (distance) P-C4' energy: -41.165 flat angles C4'-P-C4' energy: -39.502 flat angles P-C4'-P energy: -28.746 tors. eta vs tors. theta energy: -26.707 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -759.215366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.215366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.261108 (E_RNA) where: Base-Base interactions energy: -518.458 where: short stacking energy: -212.094 Base-Backbone interact. energy: -3.003 local terms energy: -237.800039 where: bonds (distance) C4'-P energy: -45.889 bonds (distance) P-C4' energy: -41.174 flat angles C4'-P-C4' energy: -50.628 flat angles P-C4'-P energy: -34.536 tors. eta vs tors. theta energy: -65.573 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -720.406350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.406350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.654785 (E_RNA) where: Base-Base interactions energy: -465.656 where: short stacking energy: -236.213 Base-Backbone interact. energy: 0.989 local terms energy: -255.987854 where: bonds (distance) C4'-P energy: -48.075 bonds (distance) P-C4' energy: -49.553 flat angles C4'-P-C4' energy: -51.292 flat angles P-C4'-P energy: -32.569 tors. eta vs tors. theta energy: -74.499 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -592.644684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.644684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.111941 (E_RNA) where: Base-Base interactions energy: -372.271 where: short stacking energy: -189.888 Base-Backbone interact. energy: -0.883 local terms energy: -219.958156 where: bonds (distance) C4'-P energy: -44.127 bonds (distance) P-C4' energy: -39.458 flat angles C4'-P-C4' energy: -55.589 flat angles P-C4'-P energy: -31.480 tors. eta vs tors. theta energy: -49.305 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -589.483853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.483853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.218409 (E_RNA) where: Base-Base interactions energy: -361.003 where: short stacking energy: -196.630 Base-Backbone interact. energy: 0.146 local terms energy: -229.360879 where: bonds (distance) C4'-P energy: -45.167 bonds (distance) P-C4' energy: -43.829 flat angles C4'-P-C4' energy: -52.853 flat angles P-C4'-P energy: -33.339 tors. eta vs tors. theta energy: -54.173 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -503.974502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.974502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.173910 (E_RNA) where: Base-Base interactions energy: -298.270 where: short stacking energy: -146.053 Base-Backbone interact. energy: -0.176 local terms energy: -205.728299 where: bonds (distance) C4'-P energy: -41.844 bonds (distance) P-C4' energy: -52.286 flat angles C4'-P-C4' energy: -41.471 flat angles P-C4'-P energy: -35.502 tors. eta vs tors. theta energy: -34.626 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -510.016694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.016694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.541339 (E_RNA) where: Base-Base interactions energy: -305.063 where: short stacking energy: -148.439 Base-Backbone interact. energy: -0.461 local terms energy: -205.016632 where: bonds (distance) C4'-P energy: -42.826 bonds (distance) P-C4' energy: -42.784 flat angles C4'-P-C4' energy: -39.081 flat angles P-C4'-P energy: -36.762 tors. eta vs tors. theta energy: -43.563 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -489.059518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.059518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.384647 (E_RNA) where: Base-Base interactions energy: -305.305 where: short stacking energy: -147.139 Base-Backbone interact. energy: -0.275 local terms energy: -183.804857 where: bonds (distance) C4'-P energy: -36.781 bonds (distance) P-C4' energy: -36.903 flat angles C4'-P-C4' energy: -40.212 flat angles P-C4'-P energy: -30.118 tors. eta vs tors. theta energy: -39.791 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -458.085270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.085270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.126867 (E_RNA) where: Base-Base interactions energy: -292.749 where: short stacking energy: -153.630 Base-Backbone interact. energy: -0.645 local terms energy: -165.733019 where: bonds (distance) C4'-P energy: -41.298 bonds (distance) P-C4' energy: -32.190 flat angles C4'-P-C4' energy: -39.833 flat angles P-C4'-P energy: -21.698 tors. eta vs tors. theta energy: -30.714 Dist. restrs. and SS energy: 1.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -425.235629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.235629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.192652 (E_RNA) where: Base-Base interactions energy: -274.938 where: short stacking energy: -127.778 Base-Backbone interact. energy: -1.296 local terms energy: -149.959440 where: bonds (distance) C4'-P energy: -35.001 bonds (distance) P-C4' energy: -32.291 flat angles C4'-P-C4' energy: -38.221 flat angles P-C4'-P energy: -19.365 tors. eta vs tors. theta energy: -25.082 Dist. restrs. and SS energy: 0.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -437.912706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.912706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.247459 (E_RNA) where: Base-Base interactions energy: -274.487 where: short stacking energy: -125.597 Base-Backbone interact. energy: -0.829 local terms energy: -162.931666 where: bonds (distance) C4'-P energy: -35.691 bonds (distance) P-C4' energy: -44.255 flat angles C4'-P-C4' energy: -27.015 flat angles P-C4'-P energy: -25.075 tors. eta vs tors. theta energy: -30.896 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -741.140256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.140256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.462212 (E_RNA) where: Base-Base interactions energy: -487.933 where: short stacking energy: -210.800 Base-Backbone interact. energy: -1.590 local terms energy: -251.939050 where: bonds (distance) C4'-P energy: -49.976 bonds (distance) P-C4' energy: -48.228 flat angles C4'-P-C4' energy: -51.243 flat angles P-C4'-P energy: -38.009 tors. eta vs tors. theta energy: -64.483 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -716.467842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.467842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.772039 (E_RNA) where: Base-Base interactions energy: -467.109 where: short stacking energy: -244.386 Base-Backbone interact. energy: -1.156 local terms energy: -248.507133 where: bonds (distance) C4'-P energy: -42.535 bonds (distance) P-C4' energy: -47.213 flat angles C4'-P-C4' energy: -50.759 flat angles P-C4'-P energy: -34.503 tors. eta vs tors. theta energy: -73.497 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -581.067451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.067451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.517891 (E_RNA) where: Base-Base interactions energy: -349.478 where: short stacking energy: -172.440 Base-Backbone interact. energy: -0.830 local terms energy: -232.209238 where: bonds (distance) C4'-P energy: -40.583 bonds (distance) P-C4' energy: -53.340 flat angles C4'-P-C4' energy: -48.858 flat angles P-C4'-P energy: -40.489 tors. eta vs tors. theta energy: -48.938 Dist. restrs. and SS energy: 1.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -561.587979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.587979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.974877 (E_RNA) where: Base-Base interactions energy: -336.211 where: short stacking energy: -166.943 Base-Backbone interact. energy: -0.676 local terms energy: -226.087286 where: bonds (distance) C4'-P energy: -46.984 bonds (distance) P-C4' energy: -47.584 flat angles C4'-P-C4' energy: -48.065 flat angles P-C4'-P energy: -34.505 tors. eta vs tors. theta energy: -48.950 Dist. restrs. and SS energy: 1.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -545.886696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.886696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.976598 (E_RNA) where: Base-Base interactions energy: -339.160 where: short stacking energy: -173.697 Base-Backbone interact. energy: -0.537 local terms energy: -206.279922 where: bonds (distance) C4'-P energy: -39.463 bonds (distance) P-C4' energy: -43.464 flat angles C4'-P-C4' energy: -44.304 flat angles P-C4'-P energy: -30.270 tors. eta vs tors. theta energy: -48.779 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -483.777350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.777350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.738336 (E_RNA) where: Base-Base interactions energy: -307.283 where: short stacking energy: -155.524 Base-Backbone interact. energy: -0.371 local terms energy: -177.084484 where: bonds (distance) C4'-P energy: -28.555 bonds (distance) P-C4' energy: -41.082 flat angles C4'-P-C4' energy: -40.745 flat angles P-C4'-P energy: -31.295 tors. eta vs tors. theta energy: -35.408 Dist. restrs. and SS energy: 0.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -484.473162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.473162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.898389 (E_RNA) where: Base-Base interactions energy: -297.304 where: short stacking energy: -136.101 Base-Backbone interact. energy: -1.216 local terms energy: -186.378104 where: bonds (distance) C4'-P energy: -45.034 bonds (distance) P-C4' energy: -50.738 flat angles C4'-P-C4' energy: -38.735 flat angles P-C4'-P energy: -29.626 tors. eta vs tors. theta energy: -22.245 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -462.928987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.928987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.275499 (E_RNA) where: Base-Base interactions energy: -291.905 where: short stacking energy: -125.212 Base-Backbone interact. energy: -0.544 local terms energy: -170.826817 where: bonds (distance) C4'-P energy: -39.033 bonds (distance) P-C4' energy: -39.669 flat angles C4'-P-C4' energy: -31.601 flat angles P-C4'-P energy: -23.349 tors. eta vs tors. theta energy: -37.175 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -421.332113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.332113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.908214 (E_RNA) where: Base-Base interactions energy: -244.190 where: short stacking energy: -99.486 Base-Backbone interact. energy: -1.755 local terms energy: -175.963344 where: bonds (distance) C4'-P energy: -37.482 bonds (distance) P-C4' energy: -41.003 flat angles C4'-P-C4' energy: -42.701 flat angles P-C4'-P energy: -34.488 tors. eta vs tors. theta energy: -20.290 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -409.735970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.735970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.254979 (E_RNA) where: Base-Base interactions energy: -256.541 where: short stacking energy: -124.802 Base-Backbone interact. energy: -0.629 local terms energy: -153.085550 where: bonds (distance) C4'-P energy: -31.608 bonds (distance) P-C4' energy: -45.880 flat angles C4'-P-C4' energy: -31.496 flat angles P-C4'-P energy: -28.419 tors. eta vs tors. theta energy: -15.682 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -759.431719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.431719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.812784 (E_RNA) where: Base-Base interactions energy: -504.072 where: short stacking energy: -213.418 Base-Backbone interact. energy: -2.404 local terms energy: -253.336334 where: bonds (distance) C4'-P energy: -52.085 bonds (distance) P-C4' energy: -48.433 flat angles C4'-P-C4' energy: -55.360 flat angles P-C4'-P energy: -30.851 tors. eta vs tors. theta energy: -66.607 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -706.649022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.649022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.772032 (E_RNA) where: Base-Base interactions energy: -461.404 where: short stacking energy: -224.542 Base-Backbone interact. energy: -0.659 local terms energy: -244.709418 where: bonds (distance) C4'-P energy: -42.193 bonds (distance) P-C4' energy: -48.071 flat angles C4'-P-C4' energy: -50.142 flat angles P-C4'-P energy: -35.023 tors. eta vs tors. theta energy: -69.281 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -599.517137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.517137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.567154 (E_RNA) where: Base-Base interactions energy: -367.978 where: short stacking energy: -188.652 Base-Backbone interact. energy: -0.764 local terms energy: -231.825918 where: bonds (distance) C4'-P energy: -43.877 bonds (distance) P-C4' energy: -53.331 flat angles C4'-P-C4' energy: -50.093 flat angles P-C4'-P energy: -26.620 tors. eta vs tors. theta energy: -57.905 Dist. restrs. and SS energy: 1.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -569.229106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.229106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.584014 (E_RNA) where: Base-Base interactions energy: -362.706 where: short stacking energy: -187.490 Base-Backbone interact. energy: 0.740 local terms energy: -207.618277 where: bonds (distance) C4'-P energy: -38.673 bonds (distance) P-C4' energy: -38.986 flat angles C4'-P-C4' energy: -47.604 flat angles P-C4'-P energy: -31.440 tors. eta vs tors. theta energy: -50.916 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -524.344307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.344307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.673580 (E_RNA) where: Base-Base interactions energy: -326.334 where: short stacking energy: -166.000 Base-Backbone interact. energy: 0.198 local terms energy: -198.537674 where: bonds (distance) C4'-P energy: -40.867 bonds (distance) P-C4' energy: -46.113 flat angles C4'-P-C4' energy: -45.706 flat angles P-C4'-P energy: -18.163 tors. eta vs tors. theta energy: -47.689 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -506.939727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.939727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.276951 (E_RNA) where: Base-Base interactions energy: -302.409 where: short stacking energy: -145.864 Base-Backbone interact. energy: 0.874 local terms energy: -207.741685 where: bonds (distance) C4'-P energy: -44.908 bonds (distance) P-C4' energy: -41.499 flat angles C4'-P-C4' energy: -44.480 flat angles P-C4'-P energy: -38.807 tors. eta vs tors. theta energy: -38.048 Dist. restrs. and SS energy: 2.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -498.479085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.479085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.024298 (E_RNA) where: Base-Base interactions energy: -327.147 where: short stacking energy: -158.896 Base-Backbone interact. energy: -1.084 local terms energy: -170.794168 where: bonds (distance) C4'-P energy: -32.635 bonds (distance) P-C4' energy: -36.331 flat angles C4'-P-C4' energy: -34.131 flat angles P-C4'-P energy: -32.176 tors. eta vs tors. theta energy: -35.521 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -462.106828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.106828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.234518 (E_RNA) where: Base-Base interactions energy: -296.184 where: short stacking energy: -127.214 Base-Backbone interact. energy: -0.670 local terms energy: -165.380735 where: bonds (distance) C4'-P energy: -36.776 bonds (distance) P-C4' energy: -40.724 flat angles C4'-P-C4' energy: -42.632 flat angles P-C4'-P energy: -22.396 tors. eta vs tors. theta energy: -22.853 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -457.397897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.397897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.427108 (E_RNA) where: Base-Base interactions energy: -285.093 where: short stacking energy: -129.079 Base-Backbone interact. energy: -0.953 local terms energy: -172.380533 where: bonds (distance) C4'-P energy: -37.664 bonds (distance) P-C4' energy: -43.477 flat angles C4'-P-C4' energy: -39.437 flat angles P-C4'-P energy: -30.314 tors. eta vs tors. theta energy: -21.488 Dist. restrs. and SS energy: 1.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -416.942455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.942455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.947145 (E_RNA) where: Base-Base interactions energy: -258.448 where: short stacking energy: -127.781 Base-Backbone interact. energy: 4.067 local terms energy: -163.566219 where: bonds (distance) C4'-P energy: -41.495 bonds (distance) P-C4' energy: -44.405 flat angles C4'-P-C4' energy: -37.285 flat angles P-C4'-P energy: -21.617 tors. eta vs tors. theta energy: -18.764 Dist. restrs. and SS energy: 1.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -759.339230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.339230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.651421 (E_RNA) where: Base-Base interactions energy: -503.238 where: short stacking energy: -215.286 Base-Backbone interact. energy: -2.456 local terms energy: -253.957415 where: bonds (distance) C4'-P energy: -48.694 bonds (distance) P-C4' energy: -49.086 flat angles C4'-P-C4' energy: -53.700 flat angles P-C4'-P energy: -34.392 tors. eta vs tors. theta energy: -68.086 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -703.380574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.380574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.673130 (E_RNA) where: Base-Base interactions energy: -463.621 where: short stacking energy: -220.648 Base-Backbone interact. energy: -0.077 local terms energy: -239.974741 where: bonds (distance) C4'-P energy: -43.690 bonds (distance) P-C4' energy: -43.144 flat angles C4'-P-C4' energy: -52.474 flat angles P-C4'-P energy: -36.856 tors. eta vs tors. theta energy: -63.811 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -600.933614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.933614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.362974 (E_RNA) where: Base-Base interactions energy: -370.155 where: short stacking energy: -186.453 Base-Backbone interact. energy: -0.257 local terms energy: -230.951646 where: bonds (distance) C4'-P energy: -39.833 bonds (distance) P-C4' energy: -45.039 flat angles C4'-P-C4' energy: -49.266 flat angles P-C4'-P energy: -41.124 tors. eta vs tors. theta energy: -55.689 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -539.404576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.404576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.806357 (E_RNA) where: Base-Base interactions energy: -330.360 where: short stacking energy: -165.058 Base-Backbone interact. energy: -0.022 local terms energy: -209.424777 where: bonds (distance) C4'-P energy: -44.676 bonds (distance) P-C4' energy: -51.413 flat angles C4'-P-C4' energy: -39.322 flat angles P-C4'-P energy: -33.856 tors. eta vs tors. theta energy: -40.158 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -549.177288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.177288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.482707 (E_RNA) where: Base-Base interactions energy: -335.823 where: short stacking energy: -169.207 Base-Backbone interact. energy: -0.473 local terms energy: -213.187137 where: bonds (distance) C4'-P energy: -48.843 bonds (distance) P-C4' energy: -41.526 flat angles C4'-P-C4' energy: -47.322 flat angles P-C4'-P energy: -29.718 tors. eta vs tors. theta energy: -45.777 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -526.518798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.518798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.074199 (E_RNA) where: Base-Base interactions energy: -336.476 where: short stacking energy: -153.587 Base-Backbone interact. energy: -0.814 local terms energy: -189.784537 where: bonds (distance) C4'-P energy: -42.790 bonds (distance) P-C4' energy: -38.914 flat angles C4'-P-C4' energy: -45.714 flat angles P-C4'-P energy: -20.013 tors. eta vs tors. theta energy: -42.353 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -477.001188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.001188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.566878 (E_RNA) where: Base-Base interactions energy: -306.124 where: short stacking energy: -132.946 Base-Backbone interact. energy: -0.551 local terms energy: -170.891714 where: bonds (distance) C4'-P energy: -41.992 bonds (distance) P-C4' energy: -33.760 flat angles C4'-P-C4' energy: -40.431 flat angles P-C4'-P energy: -22.839 tors. eta vs tors. theta energy: -31.870 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -478.672495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.672495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.403128 (E_RNA) where: Base-Base interactions energy: -312.622 where: short stacking energy: -155.677 Base-Backbone interact. energy: 0.244 local terms energy: -167.024490 where: bonds (distance) C4'-P energy: -38.042 bonds (distance) P-C4' energy: -36.836 flat angles C4'-P-C4' energy: -39.023 flat angles P-C4'-P energy: -23.597 tors. eta vs tors. theta energy: -29.527 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -453.073742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.073742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.525239 (E_RNA) where: Base-Base interactions energy: -303.228 where: short stacking energy: -141.847 Base-Backbone interact. energy: 0.320 local terms energy: -150.616784 where: bonds (distance) C4'-P energy: -41.376 bonds (distance) P-C4' energy: -33.501 flat angles C4'-P-C4' energy: -34.403 flat angles P-C4'-P energy: -24.426 tors. eta vs tors. theta energy: -16.910 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -423.599059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.599059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.427964 (E_RNA) where: Base-Base interactions energy: -254.941 where: short stacking energy: -113.732 Base-Backbone interact. energy: -0.488 local terms energy: -168.999227 where: bonds (distance) C4'-P energy: -42.997 bonds (distance) P-C4' energy: -41.778 flat angles C4'-P-C4' energy: -34.770 flat angles P-C4'-P energy: -17.694 tors. eta vs tors. theta energy: -31.760 Dist. restrs. and SS energy: 0.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -752.534406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.534406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.122289 (E_RNA) where: Base-Base interactions energy: -506.629 where: short stacking energy: -207.612 Base-Backbone interact. energy: -4.614 local terms energy: -241.879613 where: bonds (distance) C4'-P energy: -46.258 bonds (distance) P-C4' energy: -51.326 flat angles C4'-P-C4' energy: -46.514 flat angles P-C4'-P energy: -29.273 tors. eta vs tors. theta energy: -68.509 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -687.772916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.772916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.318453 (E_RNA) where: Base-Base interactions energy: -463.990 where: short stacking energy: -221.595 Base-Backbone interact. energy: 0.672 local terms energy: -225.001224 where: bonds (distance) C4'-P energy: -42.667 bonds (distance) P-C4' energy: -49.579 flat angles C4'-P-C4' energy: -42.567 flat angles P-C4'-P energy: -27.140 tors. eta vs tors. theta energy: -63.049 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -606.404755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.404755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.524129 (E_RNA) where: Base-Base interactions energy: -389.866 where: short stacking energy: -201.947 Base-Backbone interact. energy: -0.643 local terms energy: -216.015518 where: bonds (distance) C4'-P energy: -47.680 bonds (distance) P-C4' energy: -42.683 flat angles C4'-P-C4' energy: -44.697 flat angles P-C4'-P energy: -29.221 tors. eta vs tors. theta energy: -51.734 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -553.303575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.303575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.807722 (E_RNA) where: Base-Base interactions energy: -344.486 where: short stacking energy: -173.322 Base-Backbone interact. energy: 1.362 local terms energy: -210.684352 where: bonds (distance) C4'-P energy: -41.079 bonds (distance) P-C4' energy: -41.015 flat angles C4'-P-C4' energy: -53.644 flat angles P-C4'-P energy: -31.342 tors. eta vs tors. theta energy: -43.605 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -527.846962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.846962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.394084 (E_RNA) where: Base-Base interactions energy: -330.916 where: short stacking energy: -162.539 Base-Backbone interact. energy: -0.330 local terms energy: -198.147723 where: bonds (distance) C4'-P energy: -42.039 bonds (distance) P-C4' energy: -42.344 flat angles C4'-P-C4' energy: -47.247 flat angles P-C4'-P energy: -22.463 tors. eta vs tors. theta energy: -44.055 Dist. restrs. and SS energy: 1.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -517.009760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.009760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.367244 (E_RNA) where: Base-Base interactions energy: -318.157 where: short stacking energy: -152.815 Base-Backbone interact. energy: 0.967 local terms energy: -200.177007 where: bonds (distance) C4'-P energy: -40.140 bonds (distance) P-C4' energy: -47.793 flat angles C4'-P-C4' energy: -48.220 flat angles P-C4'-P energy: -28.024 tors. eta vs tors. theta energy: -35.999 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -510.625501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.625501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.190611 (E_RNA) where: Base-Base interactions energy: -319.743 where: short stacking energy: -146.971 Base-Backbone interact. energy: -0.857 local terms energy: -190.591052 where: bonds (distance) C4'-P energy: -39.967 bonds (distance) P-C4' energy: -45.971 flat angles C4'-P-C4' energy: -44.634 flat angles P-C4'-P energy: -18.806 tors. eta vs tors. theta energy: -41.214 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -440.202231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.202231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.664612 (E_RNA) where: Base-Base interactions energy: -267.425 where: short stacking energy: -133.233 Base-Backbone interact. energy: 3.760 local terms energy: -177.998964 where: bonds (distance) C4'-P energy: -37.130 bonds (distance) P-C4' energy: -40.686 flat angles C4'-P-C4' energy: -39.989 flat angles P-C4'-P energy: -32.993 tors. eta vs tors. theta energy: -27.202 Dist. restrs. and SS energy: 1.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -428.895008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.895008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.135698 (E_RNA) where: Base-Base interactions energy: -257.620 where: short stacking energy: -130.089 Base-Backbone interact. energy: -0.079 local terms energy: -171.436304 where: bonds (distance) C4'-P energy: -40.991 bonds (distance) P-C4' energy: -39.279 flat angles C4'-P-C4' energy: -45.336 flat angles P-C4'-P energy: -23.138 tors. eta vs tors. theta energy: -22.693 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -453.086847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.086847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.398930 (E_RNA) where: Base-Base interactions energy: -289.219 where: short stacking energy: -128.029 Base-Backbone interact. energy: -0.037 local terms energy: -164.142585 where: bonds (distance) C4'-P energy: -40.762 bonds (distance) P-C4' energy: -33.108 flat angles C4'-P-C4' energy: -36.404 flat angles P-C4'-P energy: -24.870 tors. eta vs tors. theta energy: -28.999 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -763.746923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.746923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.989027 (E_RNA) where: Base-Base interactions energy: -521.004 where: short stacking energy: -206.827 Base-Backbone interact. energy: -4.429 local terms energy: -238.556029 where: bonds (distance) C4'-P energy: -43.508 bonds (distance) P-C4' energy: -50.885 flat angles C4'-P-C4' energy: -50.309 flat angles P-C4'-P energy: -30.609 tors. eta vs tors. theta energy: -63.245 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -716.788380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.788380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.870404 (E_RNA) where: Base-Base interactions energy: -480.652 where: short stacking energy: -226.094 Base-Backbone interact. energy: 2.964 local terms energy: -240.182318 where: bonds (distance) C4'-P energy: -40.635 bonds (distance) P-C4' energy: -48.785 flat angles C4'-P-C4' energy: -47.461 flat angles P-C4'-P energy: -36.729 tors. eta vs tors. theta energy: -66.573 Dist. restrs. and SS energy: 1.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -611.251571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.251571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.085844 (E_RNA) where: Base-Base interactions energy: -377.528 where: short stacking energy: -197.571 Base-Backbone interact. energy: -0.763 local terms energy: -233.795451 where: bonds (distance) C4'-P energy: -42.140 bonds (distance) P-C4' energy: -49.482 flat angles C4'-P-C4' energy: -45.125 flat angles P-C4'-P energy: -38.839 tors. eta vs tors. theta energy: -58.210 Dist. restrs. and SS energy: 0.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -557.673590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.673590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.870984 (E_RNA) where: Base-Base interactions energy: -344.983 where: short stacking energy: -171.911 Base-Backbone interact. energy: -0.419 local terms energy: -212.468844 where: bonds (distance) C4'-P energy: -47.725 bonds (distance) P-C4' energy: -41.688 flat angles C4'-P-C4' energy: -38.875 flat angles P-C4'-P energy: -35.046 tors. eta vs tors. theta energy: -49.136 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -525.287274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.287274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.894791 (E_RNA) where: Base-Base interactions energy: -328.563 where: short stacking energy: -162.694 Base-Backbone interact. energy: -1.216 local terms energy: -196.115675 where: bonds (distance) C4'-P energy: -40.035 bonds (distance) P-C4' energy: -42.547 flat angles C4'-P-C4' energy: -48.738 flat angles P-C4'-P energy: -22.587 tors. eta vs tors. theta energy: -42.209 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -519.821054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.821054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.046101 (E_RNA) where: Base-Base interactions energy: -321.395 where: short stacking energy: -144.399 Base-Backbone interact. energy: -1.009 local terms energy: -197.641923 where: bonds (distance) C4'-P energy: -33.281 bonds (distance) P-C4' energy: -44.516 flat angles C4'-P-C4' energy: -50.176 flat angles P-C4'-P energy: -29.272 tors. eta vs tors. theta energy: -40.396 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -506.129259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.129259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.878014 (E_RNA) where: Base-Base interactions energy: -324.025 where: short stacking energy: -145.795 Base-Backbone interact. energy: -0.831 local terms energy: -182.022242 where: bonds (distance) C4'-P energy: -41.521 bonds (distance) P-C4' energy: -33.109 flat angles C4'-P-C4' energy: -41.452 flat angles P-C4'-P energy: -32.309 tors. eta vs tors. theta energy: -33.631 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -457.219934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.219934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.537807 (E_RNA) where: Base-Base interactions energy: -271.374 where: short stacking energy: -137.018 Base-Backbone interact. energy: -1.072 local terms energy: -185.092122 where: bonds (distance) C4'-P energy: -36.735 bonds (distance) P-C4' energy: -42.063 flat angles C4'-P-C4' energy: -37.989 flat angles P-C4'-P energy: -33.558 tors. eta vs tors. theta energy: -34.747 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -432.485440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.485440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.944556 (E_RNA) where: Base-Base interactions energy: -269.852 where: short stacking energy: -109.312 Base-Backbone interact. energy: -1.248 local terms energy: -161.844323 where: bonds (distance) C4'-P energy: -18.378 bonds (distance) P-C4' energy: -51.832 flat angles C4'-P-C4' energy: -44.485 flat angles P-C4'-P energy: -20.825 tors. eta vs tors. theta energy: -26.325 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -411.998293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.998293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.255564 (E_RNA) where: Base-Base interactions energy: -255.984 where: short stacking energy: -111.248 Base-Backbone interact. energy: -0.922 local terms energy: -155.349805 where: bonds (distance) C4'-P energy: -37.641 bonds (distance) P-C4' energy: -45.005 flat angles C4'-P-C4' energy: -42.816 flat angles P-C4'-P energy: -6.543 tors. eta vs tors. theta energy: -23.344 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -754.792420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.792420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.277352 (E_RNA) where: Base-Base interactions energy: -513.315 where: short stacking energy: -205.752 Base-Backbone interact. energy: -2.631 local terms energy: -239.331847 where: bonds (distance) C4'-P energy: -45.275 bonds (distance) P-C4' energy: -41.773 flat angles C4'-P-C4' energy: -52.827 flat angles P-C4'-P energy: -36.364 tors. eta vs tors. theta energy: -63.093 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -713.155880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.155880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.874832 (E_RNA) where: Base-Base interactions energy: -463.892 where: short stacking energy: -213.864 Base-Backbone interact. energy: 4.081 local terms energy: -254.063970 where: bonds (distance) C4'-P energy: -42.195 bonds (distance) P-C4' energy: -45.802 flat angles C4'-P-C4' energy: -54.645 flat angles P-C4'-P energy: -42.208 tors. eta vs tors. theta energy: -69.214 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -590.138802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.138802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.794148 (E_RNA) where: Base-Base interactions energy: -369.877 where: short stacking energy: -183.382 Base-Backbone interact. energy: 2.216 local terms energy: -223.133096 where: bonds (distance) C4'-P energy: -41.814 bonds (distance) P-C4' energy: -48.828 flat angles C4'-P-C4' energy: -50.922 flat angles P-C4'-P energy: -27.772 tors. eta vs tors. theta energy: -53.797 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -574.056757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.056757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.485482 (E_RNA) where: Base-Base interactions energy: -357.945 where: short stacking energy: -184.518 Base-Backbone interact. energy: 3.748 local terms energy: -220.288658 where: bonds (distance) C4'-P energy: -40.657 bonds (distance) P-C4' energy: -42.621 flat angles C4'-P-C4' energy: -49.788 flat angles P-C4'-P energy: -33.476 tors. eta vs tors. theta energy: -53.746 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -547.177221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.177221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.909109 (E_RNA) where: Base-Base interactions energy: -336.001 where: short stacking energy: -167.444 Base-Backbone interact. energy: 0.472 local terms energy: -212.379779 where: bonds (distance) C4'-P energy: -35.942 bonds (distance) P-C4' energy: -48.045 flat angles C4'-P-C4' energy: -49.736 flat angles P-C4'-P energy: -33.672 tors. eta vs tors. theta energy: -44.985 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -511.664282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.664282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.541405 (E_RNA) where: Base-Base interactions energy: -317.623 where: short stacking energy: -151.682 Base-Backbone interact. energy: -0.694 local terms energy: -194.224093 where: bonds (distance) C4'-P energy: -41.555 bonds (distance) P-C4' energy: -49.295 flat angles C4'-P-C4' energy: -48.689 flat angles P-C4'-P energy: -20.280 tors. eta vs tors. theta energy: -34.406 Dist. restrs. and SS energy: 0.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -460.618710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.618710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.325602 (E_RNA) where: Base-Base interactions energy: -292.593 where: short stacking energy: -146.673 Base-Backbone interact. energy: -0.483 local terms energy: -168.249858 where: bonds (distance) C4'-P energy: -43.627 bonds (distance) P-C4' energy: -38.556 flat angles C4'-P-C4' energy: -39.482 flat angles P-C4'-P energy: -16.498 tors. eta vs tors. theta energy: -30.087 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -457.002123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.002123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.568421 (E_RNA) where: Base-Base interactions energy: -289.433 where: short stacking energy: -150.585 Base-Backbone interact. energy: 1.850 local terms energy: -169.985404 where: bonds (distance) C4'-P energy: -37.148 bonds (distance) P-C4' energy: -46.999 flat angles C4'-P-C4' energy: -34.819 flat angles P-C4'-P energy: -18.247 tors. eta vs tors. theta energy: -32.772 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -449.023867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.023867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.191651 (E_RNA) where: Base-Base interactions energy: -272.692 where: short stacking energy: -131.428 Base-Backbone interact. energy: -0.362 local terms energy: -176.137540 where: bonds (distance) C4'-P energy: -40.985 bonds (distance) P-C4' energy: -42.878 flat angles C4'-P-C4' energy: -33.040 flat angles P-C4'-P energy: -27.743 tors. eta vs tors. theta energy: -31.492 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -411.783735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.783735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.581086 (E_RNA) where: Base-Base interactions energy: -260.594 where: short stacking energy: -114.967 Base-Backbone interact. energy: -1.323 local terms energy: -151.664277 where: bonds (distance) C4'-P energy: -28.181 bonds (distance) P-C4' energy: -44.226 flat angles C4'-P-C4' energy: -43.262 flat angles P-C4'-P energy: -13.117 tors. eta vs tors. theta energy: -22.878 Dist. restrs. and SS energy: 1.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -732.389724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.389724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.721177 (E_RNA) where: Base-Base interactions energy: -499.477 where: short stacking energy: -206.314 Base-Backbone interact. energy: -3.289 local terms energy: -229.955066 where: bonds (distance) C4'-P energy: -44.097 bonds (distance) P-C4' energy: -44.766 flat angles C4'-P-C4' energy: -45.379 flat angles P-C4'-P energy: -34.020 tors. eta vs tors. theta energy: -61.692 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -675.362175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.362175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.551072 (E_RNA) where: Base-Base interactions energy: -452.255 where: short stacking energy: -206.761 Base-Backbone interact. energy: -0.833 local terms energy: -222.462726 where: bonds (distance) C4'-P energy: -39.125 bonds (distance) P-C4' energy: -41.888 flat angles C4'-P-C4' energy: -53.638 flat angles P-C4'-P energy: -29.452 tors. eta vs tors. theta energy: -58.359 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -601.875200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.875200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.485977 (E_RNA) where: Base-Base interactions energy: -373.276 where: short stacking energy: -189.685 Base-Backbone interact. energy: -0.626 local terms energy: -228.583695 where: bonds (distance) C4'-P energy: -47.988 bonds (distance) P-C4' energy: -43.157 flat angles C4'-P-C4' energy: -46.746 flat angles P-C4'-P energy: -33.819 tors. eta vs tors. theta energy: -56.873 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -544.503366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.503366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.917981 (E_RNA) where: Base-Base interactions energy: -346.829 where: short stacking energy: -178.297 Base-Backbone interact. energy: 0.550 local terms energy: -198.639280 where: bonds (distance) C4'-P energy: -36.573 bonds (distance) P-C4' energy: -42.573 flat angles C4'-P-C4' energy: -38.027 flat angles P-C4'-P energy: -38.558 tors. eta vs tors. theta energy: -42.908 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -538.187224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.187224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.334178 (E_RNA) where: Base-Base interactions energy: -329.541 where: short stacking energy: -167.573 Base-Backbone interact. energy: -0.235 local terms energy: -208.557947 where: bonds (distance) C4'-P energy: -34.450 bonds (distance) P-C4' energy: -48.048 flat angles C4'-P-C4' energy: -47.924 flat angles P-C4'-P energy: -32.371 tors. eta vs tors. theta energy: -45.765 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -499.499755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.499755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.532031 (E_RNA) where: Base-Base interactions energy: -306.963 where: short stacking energy: -147.488 Base-Backbone interact. energy: -0.763 local terms energy: -192.806252 where: bonds (distance) C4'-P energy: -43.191 bonds (distance) P-C4' energy: -44.107 flat angles C4'-P-C4' energy: -43.378 flat angles P-C4'-P energy: -16.736 tors. eta vs tors. theta energy: -45.394 Dist. restrs. and SS energy: 1.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -481.010593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.010593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.149977 (E_RNA) where: Base-Base interactions energy: -290.588 where: short stacking energy: -132.400 Base-Backbone interact. energy: -0.377 local terms energy: -191.185204 where: bonds (distance) C4'-P energy: -42.758 bonds (distance) P-C4' energy: -46.286 flat angles C4'-P-C4' energy: -49.267 flat angles P-C4'-P energy: -23.622 tors. eta vs tors. theta energy: -29.252 Dist. restrs. and SS energy: 1.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -471.804913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.804913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.675800 (E_RNA) where: Base-Base interactions energy: -298.064 where: short stacking energy: -147.729 Base-Backbone interact. energy: -0.638 local terms energy: -174.972910 where: bonds (distance) C4'-P energy: -37.426 bonds (distance) P-C4' energy: -36.582 flat angles C4'-P-C4' energy: -46.856 flat angles P-C4'-P energy: -25.114 tors. eta vs tors. theta energy: -28.996 Dist. restrs. and SS energy: 1.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -444.280833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.280833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.784453 (E_RNA) where: Base-Base interactions energy: -272.218 where: short stacking energy: -135.242 Base-Backbone interact. energy: -0.406 local terms energy: -172.160751 where: bonds (distance) C4'-P energy: -47.983 bonds (distance) P-C4' energy: -38.262 flat angles C4'-P-C4' energy: -43.827 flat angles P-C4'-P energy: -19.264 tors. eta vs tors. theta energy: -22.825 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -440.604894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.604894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.737500 (E_RNA) where: Base-Base interactions energy: -267.042 where: short stacking energy: -125.993 Base-Backbone interact. energy: -0.945 local terms energy: -172.750454 where: bonds (distance) C4'-P energy: -39.352 bonds (distance) P-C4' energy: -37.619 flat angles C4'-P-C4' energy: -43.386 flat angles P-C4'-P energy: -30.799 tors. eta vs tors. theta energy: -21.594 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -743.264443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.264443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.062914 (E_RNA) where: Base-Base interactions energy: -493.065 where: short stacking energy: -218.449 Base-Backbone interact. energy: -0.109 local terms energy: -250.888229 where: bonds (distance) C4'-P energy: -50.198 bonds (distance) P-C4' energy: -47.244 flat angles C4'-P-C4' energy: -48.151 flat angles P-C4'-P energy: -36.912 tors. eta vs tors. theta energy: -68.383 Dist. restrs. and SS energy: 0.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -673.643552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.643552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.041623 (E_RNA) where: Base-Base interactions energy: -435.610 where: short stacking energy: -219.709 Base-Backbone interact. energy: -0.367 local terms energy: -238.064200 where: bonds (distance) C4'-P energy: -47.867 bonds (distance) P-C4' energy: -48.508 flat angles C4'-P-C4' energy: -54.709 flat angles P-C4'-P energy: -25.448 tors. eta vs tors. theta energy: -61.533 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -583.213859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.213859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.892656 (E_RNA) where: Base-Base interactions energy: -358.536 where: short stacking energy: -174.586 Base-Backbone interact. energy: 0.219 local terms energy: -225.576111 where: bonds (distance) C4'-P energy: -46.887 bonds (distance) P-C4' energy: -43.087 flat angles C4'-P-C4' energy: -46.665 flat angles P-C4'-P energy: -42.435 tors. eta vs tors. theta energy: -46.502 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -563.721798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.721798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.430567 (E_RNA) where: Base-Base interactions energy: -359.241 where: short stacking energy: -171.783 Base-Backbone interact. energy: -0.078 local terms energy: -205.110868 where: bonds (distance) C4'-P energy: -39.571 bonds (distance) P-C4' energy: -44.576 flat angles C4'-P-C4' energy: -50.577 flat angles P-C4'-P energy: -18.957 tors. eta vs tors. theta energy: -51.430 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -543.933016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.933016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.429633 (E_RNA) where: Base-Base interactions energy: -342.506 where: short stacking energy: -183.674 Base-Backbone interact. energy: 1.740 local terms energy: -203.664061 where: bonds (distance) C4'-P energy: -45.476 bonds (distance) P-C4' energy: -50.104 flat angles C4'-P-C4' energy: -38.670 flat angles P-C4'-P energy: -23.089 tors. eta vs tors. theta energy: -46.326 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -503.026062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.026062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.459092 (E_RNA) where: Base-Base interactions energy: -308.124 where: short stacking energy: -151.533 Base-Backbone interact. energy: 0.263 local terms energy: -195.598799 where: bonds (distance) C4'-P energy: -35.690 bonds (distance) P-C4' energy: -43.762 flat angles C4'-P-C4' energy: -46.735 flat angles P-C4'-P energy: -26.601 tors. eta vs tors. theta energy: -42.811 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -494.132328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.132328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.499478 (E_RNA) where: Base-Base interactions energy: -303.008 where: short stacking energy: -147.189 Base-Backbone interact. energy: -0.173 local terms energy: -191.318419 where: bonds (distance) C4'-P energy: -34.223 bonds (distance) P-C4' energy: -38.212 flat angles C4'-P-C4' energy: -46.255 flat angles P-C4'-P energy: -30.170 tors. eta vs tors. theta energy: -42.458 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -459.680418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.680418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.386016 (E_RNA) where: Base-Base interactions energy: -272.110 where: short stacking energy: -124.002 Base-Backbone interact. energy: -0.662 local terms energy: -187.614009 where: bonds (distance) C4'-P energy: -45.971 bonds (distance) P-C4' energy: -50.855 flat angles C4'-P-C4' energy: -47.338 flat angles P-C4'-P energy: -18.964 tors. eta vs tors. theta energy: -24.486 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -441.866028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.866028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.166502 (E_RNA) where: Base-Base interactions energy: -285.909 where: short stacking energy: -133.933 Base-Backbone interact. energy: -0.865 local terms energy: -155.392725 where: bonds (distance) C4'-P energy: -42.455 bonds (distance) P-C4' energy: -33.445 flat angles C4'-P-C4' energy: -37.076 flat angles P-C4'-P energy: -23.661 tors. eta vs tors. theta energy: -18.756 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -423.244376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.244376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.011032 (E_RNA) where: Base-Base interactions energy: -269.561 where: short stacking energy: -124.110 Base-Backbone interact. energy: 2.799 local terms energy: -157.249207 where: bonds (distance) C4'-P energy: -32.615 bonds (distance) P-C4' energy: -36.111 flat angles C4'-P-C4' energy: -36.575 flat angles P-C4'-P energy: -27.951 tors. eta vs tors. theta energy: -23.998 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -764.157901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.157901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.377133 (E_RNA) where: Base-Base interactions energy: -513.850 where: short stacking energy: -219.232 Base-Backbone interact. energy: -3.597 local terms energy: -246.930613 where: bonds (distance) C4'-P energy: -40.521 bonds (distance) P-C4' energy: -47.671 flat angles C4'-P-C4' energy: -52.685 flat angles P-C4'-P energy: -30.353 tors. eta vs tors. theta energy: -75.701 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -645.862849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.862849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.641970 (E_RNA) where: Base-Base interactions energy: -407.660 where: short stacking energy: -202.056 Base-Backbone interact. energy: -0.499 local terms energy: -239.483259 where: bonds (distance) C4'-P energy: -39.814 bonds (distance) P-C4' energy: -48.178 flat angles C4'-P-C4' energy: -50.347 flat angles P-C4'-P energy: -38.982 tors. eta vs tors. theta energy: -62.162 Dist. restrs. and SS energy: 1.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -582.010745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.010745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.582669 (E_RNA) where: Base-Base interactions energy: -364.310 where: short stacking energy: -180.436 Base-Backbone interact. energy: -0.172 local terms energy: -219.101212 where: bonds (distance) C4'-P energy: -42.167 bonds (distance) P-C4' energy: -43.466 flat angles C4'-P-C4' energy: -51.385 flat angles P-C4'-P energy: -33.555 tors. eta vs tors. theta energy: -48.528 Dist. restrs. and SS energy: 1.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -572.325968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.325968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.989962 (E_RNA) where: Base-Base interactions energy: -357.145 where: short stacking energy: -177.993 Base-Backbone interact. energy: -0.272 local terms energy: -215.572721 where: bonds (distance) C4'-P energy: -42.921 bonds (distance) P-C4' energy: -37.618 flat angles C4'-P-C4' energy: -45.091 flat angles P-C4'-P energy: -36.306 tors. eta vs tors. theta energy: -53.636 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -567.242973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.242973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.460912 (E_RNA) where: Base-Base interactions energy: -358.068 where: short stacking energy: -172.806 Base-Backbone interact. energy: -0.148 local terms energy: -209.244873 where: bonds (distance) C4'-P energy: -31.649 bonds (distance) P-C4' energy: -42.954 flat angles C4'-P-C4' energy: -49.670 flat angles P-C4'-P energy: -34.485 tors. eta vs tors. theta energy: -50.487 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -494.418640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.418640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.812700 (E_RNA) where: Base-Base interactions energy: -306.459 where: short stacking energy: -153.275 Base-Backbone interact. energy: -0.679 local terms energy: -187.675079 where: bonds (distance) C4'-P energy: -45.257 bonds (distance) P-C4' energy: -39.032 flat angles C4'-P-C4' energy: -43.092 flat angles P-C4'-P energy: -25.571 tors. eta vs tors. theta energy: -34.722 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -484.319723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.319723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.074438 (E_RNA) where: Base-Base interactions energy: -311.651 where: short stacking energy: -139.906 Base-Backbone interact. energy: -0.445 local terms energy: -172.979013 where: bonds (distance) C4'-P energy: -42.505 bonds (distance) P-C4' energy: -32.435 flat angles C4'-P-C4' energy: -43.174 flat angles P-C4'-P energy: -20.637 tors. eta vs tors. theta energy: -34.227 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -451.736802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.736802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.302527 (E_RNA) where: Base-Base interactions energy: -276.735 where: short stacking energy: -122.332 Base-Backbone interact. energy: 2.349 local terms energy: -177.916549 where: bonds (distance) C4'-P energy: -41.408 bonds (distance) P-C4' energy: -40.889 flat angles C4'-P-C4' energy: -39.508 flat angles P-C4'-P energy: -22.082 tors. eta vs tors. theta energy: -34.030 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -455.349413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.349413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.944511 (E_RNA) where: Base-Base interactions energy: -285.715 where: short stacking energy: -127.286 Base-Backbone interact. energy: 1.399 local terms energy: -171.628019 where: bonds (distance) C4'-P energy: -36.571 bonds (distance) P-C4' energy: -40.234 flat angles C4'-P-C4' energy: -36.780 flat angles P-C4'-P energy: -26.937 tors. eta vs tors. theta energy: -31.107 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -435.433553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.433553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.918416 (E_RNA) where: Base-Base interactions energy: -270.919 where: short stacking energy: -127.154 Base-Backbone interact. energy: -0.553 local terms energy: -165.446578 where: bonds (distance) C4'-P energy: -48.026 bonds (distance) P-C4' energy: -42.862 flat angles C4'-P-C4' energy: -26.946 flat angles P-C4'-P energy: -24.062 tors. eta vs tors. theta energy: -23.550 Dist. restrs. and SS energy: 1.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -775.094717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.094717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.581560 (E_RNA) where: Base-Base interactions energy: -521.882 where: short stacking energy: -211.169 Base-Backbone interact. energy: -1.497 local terms energy: -252.202509 where: bonds (distance) C4'-P energy: -46.680 bonds (distance) P-C4' energy: -42.916 flat angles C4'-P-C4' energy: -50.618 flat angles P-C4'-P energy: -36.886 tors. eta vs tors. theta energy: -75.102 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -654.216881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.216881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.073740 (E_RNA) where: Base-Base interactions energy: -412.764 where: short stacking energy: -212.357 Base-Backbone interact. energy: -0.144 local terms energy: -243.165816 where: bonds (distance) C4'-P energy: -49.505 bonds (distance) P-C4' energy: -50.060 flat angles C4'-P-C4' energy: -51.477 flat angles P-C4'-P energy: -32.968 tors. eta vs tors. theta energy: -59.156 Dist. restrs. and SS energy: 1.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -597.582650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.582650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.355832 (E_RNA) where: Base-Base interactions energy: -363.532 where: short stacking energy: -187.732 Base-Backbone interact. energy: 0.711 local terms energy: -235.534037 where: bonds (distance) C4'-P energy: -47.284 bonds (distance) P-C4' energy: -53.602 flat angles C4'-P-C4' energy: -42.876 flat angles P-C4'-P energy: -32.928 tors. eta vs tors. theta energy: -58.845 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -565.764963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.764963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.680368 (E_RNA) where: Base-Base interactions energy: -351.645 where: short stacking energy: -163.161 Base-Backbone interact. energy: -0.717 local terms energy: -214.317843 where: bonds (distance) C4'-P energy: -44.464 bonds (distance) P-C4' energy: -48.294 flat angles C4'-P-C4' energy: -46.451 flat angles P-C4'-P energy: -35.486 tors. eta vs tors. theta energy: -39.623 Dist. restrs. and SS energy: 0.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -532.023159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.023159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.334745 (E_RNA) where: Base-Base interactions energy: -342.914 where: short stacking energy: -163.725 Base-Backbone interact. energy: 0.276 local terms energy: -189.696867 where: bonds (distance) C4'-P energy: -42.789 bonds (distance) P-C4' energy: -39.611 flat angles C4'-P-C4' energy: -37.814 flat angles P-C4'-P energy: -29.520 tors. eta vs tors. theta energy: -39.964 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -486.174363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.174363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.607662 (E_RNA) where: Base-Base interactions energy: -302.080 where: short stacking energy: -145.366 Base-Backbone interact. energy: 1.080 local terms energy: -185.608280 where: bonds (distance) C4'-P energy: -39.800 bonds (distance) P-C4' energy: -43.423 flat angles C4'-P-C4' energy: -41.799 flat angles P-C4'-P energy: -21.902 tors. eta vs tors. theta energy: -38.684 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -464.650174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.650174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.072417 (E_RNA) where: Base-Base interactions energy: -280.837 where: short stacking energy: -130.519 Base-Backbone interact. energy: -0.449 local terms energy: -183.786798 where: bonds (distance) C4'-P energy: -41.571 bonds (distance) P-C4' energy: -42.239 flat angles C4'-P-C4' energy: -46.585 flat angles P-C4'-P energy: -26.751 tors. eta vs tors. theta energy: -26.641 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -462.834983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.834983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.170439 (E_RNA) where: Base-Base interactions energy: -301.617 where: short stacking energy: -149.865 Base-Backbone interact. energy: -0.866 local terms energy: -160.687675 where: bonds (distance) C4'-P energy: -33.580 bonds (distance) P-C4' energy: -35.325 flat angles C4'-P-C4' energy: -34.954 flat angles P-C4'-P energy: -18.890 tors. eta vs tors. theta energy: -37.939 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -433.076642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.076642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.228532 (E_RNA) where: Base-Base interactions energy: -267.915 where: short stacking energy: -118.183 Base-Backbone interact. energy: -1.695 local terms energy: -163.618213 where: bonds (distance) C4'-P energy: -39.517 bonds (distance) P-C4' energy: -40.306 flat angles C4'-P-C4' energy: -37.525 flat angles P-C4'-P energy: -18.160 tors. eta vs tors. theta energy: -28.109 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -433.733484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.733484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.981701 (E_RNA) where: Base-Base interactions energy: -263.259 where: short stacking energy: -116.241 Base-Backbone interact. energy: 0.985 local terms energy: -171.708188 where: bonds (distance) C4'-P energy: -37.854 bonds (distance) P-C4' energy: -38.714 flat angles C4'-P-C4' energy: -47.372 flat angles P-C4'-P energy: -20.502 tors. eta vs tors. theta energy: -27.267 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -779.589460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.589460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.901206 (E_RNA) where: Base-Base interactions energy: -523.879 where: short stacking energy: -217.424 Base-Backbone interact. energy: -1.306 local terms energy: -254.715606 where: bonds (distance) C4'-P energy: -51.187 bonds (distance) P-C4' energy: -40.240 flat angles C4'-P-C4' energy: -53.961 flat angles P-C4'-P energy: -35.816 tors. eta vs tors. theta energy: -73.511 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -682.180351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.180351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.742757 (E_RNA) where: Base-Base interactions energy: -447.255 where: short stacking energy: -223.393 Base-Backbone interact. energy: 0.158 local terms energy: -235.645565 where: bonds (distance) C4'-P energy: -39.734 bonds (distance) P-C4' energy: -43.348 flat angles C4'-P-C4' energy: -44.667 flat angles P-C4'-P energy: -31.685 tors. eta vs tors. theta energy: -76.212 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -604.312251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.312251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.717708 (E_RNA) where: Base-Base interactions energy: -371.062 where: short stacking energy: -201.203 Base-Backbone interact. energy: 0.019 local terms energy: -233.674777 where: bonds (distance) C4'-P energy: -43.292 bonds (distance) P-C4' energy: -44.388 flat angles C4'-P-C4' energy: -50.116 flat angles P-C4'-P energy: -32.430 tors. eta vs tors. theta energy: -63.449 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -549.096487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.096487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.571325 (E_RNA) where: Base-Base interactions energy: -339.554 where: short stacking energy: -168.585 Base-Backbone interact. energy: -0.527 local terms energy: -209.490167 where: bonds (distance) C4'-P energy: -39.117 bonds (distance) P-C4' energy: -44.423 flat angles C4'-P-C4' energy: -48.369 flat angles P-C4'-P energy: -31.066 tors. eta vs tors. theta energy: -46.516 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -529.751747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.751747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.378164 (E_RNA) where: Base-Base interactions energy: -328.106 where: short stacking energy: -167.312 Base-Backbone interact. energy: -0.284 local terms energy: -201.988799 where: bonds (distance) C4'-P energy: -45.266 bonds (distance) P-C4' energy: -44.670 flat angles C4'-P-C4' energy: -52.843 flat angles P-C4'-P energy: -23.690 tors. eta vs tors. theta energy: -35.520 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -488.150531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.150531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.898983 (E_RNA) where: Base-Base interactions energy: -302.536 where: short stacking energy: -161.421 Base-Backbone interact. energy: -0.649 local terms energy: -185.714083 where: bonds (distance) C4'-P energy: -29.274 bonds (distance) P-C4' energy: -48.131 flat angles C4'-P-C4' energy: -42.439 flat angles P-C4'-P energy: -26.288 tors. eta vs tors. theta energy: -39.581 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -464.159826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.159826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.127524 (E_RNA) where: Base-Base interactions energy: -277.228 where: short stacking energy: -127.532 Base-Backbone interact. energy: -2.242 local terms energy: -185.658198 where: bonds (distance) C4'-P energy: -40.178 bonds (distance) P-C4' energy: -44.283 flat angles C4'-P-C4' energy: -53.000 flat angles P-C4'-P energy: -19.880 tors. eta vs tors. theta energy: -28.318 Dist. restrs. and SS energy: 0.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -470.935508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.935508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.294347 (E_RNA) where: Base-Base interactions energy: -285.587 where: short stacking energy: -138.922 Base-Backbone interact. energy: -1.459 local terms energy: -184.248984 where: bonds (distance) C4'-P energy: -42.876 bonds (distance) P-C4' energy: -48.613 flat angles C4'-P-C4' energy: -43.428 flat angles P-C4'-P energy: -17.190 tors. eta vs tors. theta energy: -32.142 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -444.045595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.045595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.881221 (E_RNA) where: Base-Base interactions energy: -274.496 where: short stacking energy: -131.383 Base-Backbone interact. energy: -0.554 local terms energy: -169.830878 where: bonds (distance) C4'-P energy: -44.381 bonds (distance) P-C4' energy: -42.799 flat angles C4'-P-C4' energy: -33.088 flat angles P-C4'-P energy: -24.389 tors. eta vs tors. theta energy: -25.174 Dist. restrs. and SS energy: 0.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -430.043502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.043502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.626569 (E_RNA) where: Base-Base interactions energy: -269.286 where: short stacking energy: -115.299 Base-Backbone interact. energy: -0.973 local terms energy: -160.367175 where: bonds (distance) C4'-P energy: -28.395 bonds (distance) P-C4' energy: -37.718 flat angles C4'-P-C4' energy: -45.345 flat angles P-C4'-P energy: -26.642 tors. eta vs tors. theta energy: -22.267 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -788.399050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.399050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.913915 (E_RNA) where: Base-Base interactions energy: -549.434 where: short stacking energy: -226.070 Base-Backbone interact. energy: -2.498 local terms energy: -236.981463 where: bonds (distance) C4'-P energy: -38.188 bonds (distance) P-C4' energy: -47.405 flat angles C4'-P-C4' energy: -52.651 flat angles P-C4'-P energy: -27.048 tors. eta vs tors. theta energy: -71.689 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -653.138706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.138706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.785764 (E_RNA) where: Base-Base interactions energy: -417.000 where: short stacking energy: -221.542 Base-Backbone interact. energy: -0.490 local terms energy: -236.295424 where: bonds (distance) C4'-P energy: -42.225 bonds (distance) P-C4' energy: -49.162 flat angles C4'-P-C4' energy: -45.770 flat angles P-C4'-P energy: -29.168 tors. eta vs tors. theta energy: -69.971 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -583.950349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.950349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.427231 (E_RNA) where: Base-Base interactions energy: -354.908 where: short stacking energy: -183.554 Base-Backbone interact. energy: -0.323 local terms energy: -229.196423 where: bonds (distance) C4'-P energy: -45.649 bonds (distance) P-C4' energy: -41.491 flat angles C4'-P-C4' energy: -56.534 flat angles P-C4'-P energy: -34.632 tors. eta vs tors. theta energy: -50.891 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -551.862212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.862212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.702512 (E_RNA) where: Base-Base interactions energy: -344.362 where: short stacking energy: -158.946 Base-Backbone interact. energy: -1.018 local terms energy: -208.322493 where: bonds (distance) C4'-P energy: -46.623 bonds (distance) P-C4' energy: -42.285 flat angles C4'-P-C4' energy: -49.408 flat angles P-C4'-P energy: -27.959 tors. eta vs tors. theta energy: -42.047 Dist. restrs. and SS energy: 1.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -541.328938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.328938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.437632 (E_RNA) where: Base-Base interactions energy: -330.723 where: short stacking energy: -168.682 Base-Backbone interact. energy: 0.870 local terms energy: -211.584738 where: bonds (distance) C4'-P energy: -49.894 bonds (distance) P-C4' energy: -56.899 flat angles C4'-P-C4' energy: -45.070 flat angles P-C4'-P energy: -28.577 tors. eta vs tors. theta energy: -31.144 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -523.002546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.002546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.350495 (E_RNA) where: Base-Base interactions energy: -312.402 where: short stacking energy: -151.542 Base-Backbone interact. energy: 0.579 local terms energy: -211.527348 where: bonds (distance) C4'-P energy: -46.159 bonds (distance) P-C4' energy: -40.879 flat angles C4'-P-C4' energy: -45.037 flat angles P-C4'-P energy: -35.649 tors. eta vs tors. theta energy: -43.802 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -486.137348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.137348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.600956 (E_RNA) where: Base-Base interactions energy: -298.813 where: short stacking energy: -135.013 Base-Backbone interact. energy: 0.237 local terms energy: -188.025649 where: bonds (distance) C4'-P energy: -38.199 bonds (distance) P-C4' energy: -44.293 flat angles C4'-P-C4' energy: -42.748 flat angles P-C4'-P energy: -33.957 tors. eta vs tors. theta energy: -28.829 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -435.757476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.757476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.247623 (E_RNA) where: Base-Base interactions energy: -267.142 where: short stacking energy: -121.484 Base-Backbone interact. energy: -0.644 local terms energy: -168.461967 where: bonds (distance) C4'-P energy: -42.316 bonds (distance) P-C4' energy: -39.835 flat angles C4'-P-C4' energy: -41.864 flat angles P-C4'-P energy: -25.908 tors. eta vs tors. theta energy: -18.539 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -442.326407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.326407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.127368 (E_RNA) where: Base-Base interactions energy: -258.253 where: short stacking energy: -117.880 Base-Backbone interact. energy: -0.963 local terms energy: -183.911351 where: bonds (distance) C4'-P energy: -36.707 bonds (distance) P-C4' energy: -45.707 flat angles C4'-P-C4' energy: -42.460 flat angles P-C4'-P energy: -22.173 tors. eta vs tors. theta energy: -36.863 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -412.965960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.965960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.443122 (E_RNA) where: Base-Base interactions energy: -253.541 where: short stacking energy: -109.872 Base-Backbone interact. energy: -0.513 local terms energy: -159.389051 where: bonds (distance) C4'-P energy: -39.289 bonds (distance) P-C4' energy: -35.981 flat angles C4'-P-C4' energy: -38.169 flat angles P-C4'-P energy: -26.508 tors. eta vs tors. theta energy: -19.442 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -782.771971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.771971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.262872 (E_RNA) where: Base-Base interactions energy: -529.400 where: short stacking energy: -217.885 Base-Backbone interact. energy: -2.356 local terms energy: -251.506941 where: bonds (distance) C4'-P energy: -48.924 bonds (distance) P-C4' energy: -45.611 flat angles C4'-P-C4' energy: -48.367 flat angles P-C4'-P energy: -34.587 tors. eta vs tors. theta energy: -74.017 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -696.343540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.343540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.806148 (E_RNA) where: Base-Base interactions energy: -446.649 where: short stacking energy: -233.205 Base-Backbone interact. energy: -0.469 local terms energy: -249.688386 where: bonds (distance) C4'-P energy: -44.409 bonds (distance) P-C4' energy: -45.156 flat angles C4'-P-C4' energy: -52.751 flat angles P-C4'-P energy: -37.288 tors. eta vs tors. theta energy: -70.083 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -593.162564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.162564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.491532 (E_RNA) where: Base-Base interactions energy: -374.126 where: short stacking energy: -175.339 Base-Backbone interact. energy: -0.881 local terms energy: -218.484155 where: bonds (distance) C4'-P energy: -41.120 bonds (distance) P-C4' energy: -48.936 flat angles C4'-P-C4' energy: -51.268 flat angles P-C4'-P energy: -32.241 tors. eta vs tors. theta energy: -44.920 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -559.449058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.449058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.628585 (E_RNA) where: Base-Base interactions energy: -341.429 where: short stacking energy: -172.749 Base-Backbone interact. energy: 0.671 local terms energy: -219.870127 where: bonds (distance) C4'-P energy: -41.011 bonds (distance) P-C4' energy: -45.522 flat angles C4'-P-C4' energy: -43.540 flat angles P-C4'-P energy: -40.764 tors. eta vs tors. theta energy: -49.033 Dist. restrs. and SS energy: 1.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -524.023768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.023768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.394255 (E_RNA) where: Base-Base interactions energy: -317.859 where: short stacking energy: -168.708 Base-Backbone interact. energy: -1.288 local terms energy: -205.247529 where: bonds (distance) C4'-P energy: -43.220 bonds (distance) P-C4' energy: -42.550 flat angles C4'-P-C4' energy: -46.245 flat angles P-C4'-P energy: -32.218 tors. eta vs tors. theta energy: -41.014 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -525.378367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.378367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.564814 (E_RNA) where: Base-Base interactions energy: -324.976 where: short stacking energy: -152.970 Base-Backbone interact. energy: -0.795 local terms energy: -199.793878 where: bonds (distance) C4'-P energy: -44.131 bonds (distance) P-C4' energy: -37.378 flat angles C4'-P-C4' energy: -43.018 flat angles P-C4'-P energy: -33.377 tors. eta vs tors. theta energy: -41.890 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -500.057683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.057683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.255967 (E_RNA) where: Base-Base interactions energy: -303.739 where: short stacking energy: -141.099 Base-Backbone interact. energy: -0.695 local terms energy: -195.821535 where: bonds (distance) C4'-P energy: -33.679 bonds (distance) P-C4' energy: -48.456 flat angles C4'-P-C4' energy: -43.523 flat angles P-C4'-P energy: -31.242 tors. eta vs tors. theta energy: -38.922 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -439.620588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.620588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.805497 (E_RNA) where: Base-Base interactions energy: -283.330 where: short stacking energy: -131.041 Base-Backbone interact. energy: 1.555 local terms energy: -158.029843 where: bonds (distance) C4'-P energy: -46.648 bonds (distance) P-C4' energy: -37.250 flat angles C4'-P-C4' energy: -18.218 flat angles P-C4'-P energy: -31.400 tors. eta vs tors. theta energy: -24.514 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -425.568259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.568259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.397682 (E_RNA) where: Base-Base interactions energy: -262.171 where: short stacking energy: -121.660 Base-Backbone interact. energy: -0.251 local terms energy: -163.974985 where: bonds (distance) C4'-P energy: -32.800 bonds (distance) P-C4' energy: -45.190 flat angles C4'-P-C4' energy: -43.307 flat angles P-C4'-P energy: -19.601 tors. eta vs tors. theta energy: -23.078 Dist. restrs. and SS energy: 0.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -425.194215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.194215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.960970 (E_RNA) where: Base-Base interactions energy: -257.323 where: short stacking energy: -125.808 Base-Backbone interact. energy: 0.083 local terms energy: -168.721058 where: bonds (distance) C4'-P energy: -37.224 bonds (distance) P-C4' energy: -32.333 flat angles C4'-P-C4' energy: -36.371 flat angles P-C4'-P energy: -24.251 tors. eta vs tors. theta energy: -38.543 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -787.017289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.017289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.792089 (E_RNA) where: Base-Base interactions energy: -535.470 where: short stacking energy: -234.139 Base-Backbone interact. energy: -6.410 local terms energy: -246.911990 where: bonds (distance) C4'-P energy: -41.845 bonds (distance) P-C4' energy: -41.402 flat angles C4'-P-C4' energy: -49.423 flat angles P-C4'-P energy: -37.062 tors. eta vs tors. theta energy: -77.180 Dist. restrs. and SS energy: 1.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -654.173028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.173028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.834476 (E_RNA) where: Base-Base interactions energy: -434.072 where: short stacking energy: -217.417 Base-Backbone interact. energy: -0.680 local terms energy: -220.081518 where: bonds (distance) C4'-P energy: -35.546 bonds (distance) P-C4' energy: -35.985 flat angles C4'-P-C4' energy: -48.905 flat angles P-C4'-P energy: -31.978 tors. eta vs tors. theta energy: -67.668 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -576.574462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.574462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.245582 (E_RNA) where: Base-Base interactions energy: -372.610 where: short stacking energy: -193.528 Base-Backbone interact. energy: -0.240 local terms energy: -204.395310 where: bonds (distance) C4'-P energy: -40.895 bonds (distance) P-C4' energy: -45.861 flat angles C4'-P-C4' energy: -45.918 flat angles P-C4'-P energy: -24.901 tors. eta vs tors. theta energy: -46.821 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -549.321568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.321568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.213039 (E_RNA) where: Base-Base interactions energy: -340.122 where: short stacking energy: -170.996 Base-Backbone interact. energy: -0.261 local terms energy: -209.829924 where: bonds (distance) C4'-P energy: -43.991 bonds (distance) P-C4' energy: -34.767 flat angles C4'-P-C4' energy: -49.294 flat angles P-C4'-P energy: -35.229 tors. eta vs tors. theta energy: -46.548 Dist. restrs. and SS energy: 0.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -549.188455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.188455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.651385 (E_RNA) where: Base-Base interactions energy: -344.649 where: short stacking energy: -177.000 Base-Backbone interact. energy: 0.319 local terms energy: -205.322036 where: bonds (distance) C4'-P energy: -42.134 bonds (distance) P-C4' energy: -43.595 flat angles C4'-P-C4' energy: -42.622 flat angles P-C4'-P energy: -30.043 tors. eta vs tors. theta energy: -46.929 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -505.784098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.784098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.822529 (E_RNA) where: Base-Base interactions energy: -312.313 where: short stacking energy: -139.116 Base-Backbone interact. energy: -0.072 local terms energy: -193.437773 where: bonds (distance) C4'-P energy: -42.438 bonds (distance) P-C4' energy: -42.597 flat angles C4'-P-C4' energy: -41.089 flat angles P-C4'-P energy: -34.974 tors. eta vs tors. theta energy: -32.340 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -503.938156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.938156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.099867 (E_RNA) where: Base-Base interactions energy: -307.992 where: short stacking energy: -149.255 Base-Backbone interact. energy: 2.461 local terms energy: -198.568633 where: bonds (distance) C4'-P energy: -39.237 bonds (distance) P-C4' energy: -45.401 flat angles C4'-P-C4' energy: -36.852 flat angles P-C4'-P energy: -32.866 tors. eta vs tors. theta energy: -44.212 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -445.272851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.272851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.546908 (E_RNA) where: Base-Base interactions energy: -267.324 where: short stacking energy: -130.163 Base-Backbone interact. energy: 1.526 local terms energy: -180.748492 where: bonds (distance) C4'-P energy: -40.606 bonds (distance) P-C4' energy: -37.399 flat angles C4'-P-C4' energy: -41.025 flat angles P-C4'-P energy: -34.456 tors. eta vs tors. theta energy: -27.262 Dist. restrs. and SS energy: 1.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -427.169826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.169826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.250342 (E_RNA) where: Base-Base interactions energy: -263.852 where: short stacking energy: -129.628 Base-Backbone interact. energy: -0.789 local terms energy: -163.609242 where: bonds (distance) C4'-P energy: -47.572 bonds (distance) P-C4' energy: -32.903 flat angles C4'-P-C4' energy: -38.187 flat angles P-C4'-P energy: -20.108 tors. eta vs tors. theta energy: -24.839 Dist. restrs. and SS energy: 1.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -437.957726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.957726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.637907 (E_RNA) where: Base-Base interactions energy: -273.826 where: short stacking energy: -120.747 Base-Backbone interact. energy: 2.519 local terms energy: -167.331518 where: bonds (distance) C4'-P energy: -35.486 bonds (distance) P-C4' energy: -47.552 flat angles C4'-P-C4' energy: -40.599 flat angles P-C4'-P energy: -26.495 tors. eta vs tors. theta energy: -17.199 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -789.184844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.184844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.584365 (E_RNA) where: Base-Base interactions energy: -524.499 where: short stacking energy: -227.852 Base-Backbone interact. energy: -1.566 local terms energy: -264.519725 where: bonds (distance) C4'-P energy: -51.149 bonds (distance) P-C4' energy: -42.238 flat angles C4'-P-C4' energy: -56.191 flat angles P-C4'-P energy: -38.803 tors. eta vs tors. theta energy: -76.139 Dist. restrs. and SS energy: 1.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -647.496209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.496209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.790442 (E_RNA) where: Base-Base interactions energy: -414.058 where: short stacking energy: -205.288 Base-Backbone interact. energy: -0.566 local terms energy: -233.166319 where: bonds (distance) C4'-P energy: -44.676 bonds (distance) P-C4' energy: -45.710 flat angles C4'-P-C4' energy: -53.193 flat angles P-C4'-P energy: -31.874 tors. eta vs tors. theta energy: -57.713 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -569.364463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.364463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.475256 (E_RNA) where: Base-Base interactions energy: -353.672 where: short stacking energy: -180.118 Base-Backbone interact. energy: -1.457 local terms energy: -215.346078 where: bonds (distance) C4'-P energy: -46.305 bonds (distance) P-C4' energy: -48.381 flat angles C4'-P-C4' energy: -43.123 flat angles P-C4'-P energy: -32.481 tors. eta vs tors. theta energy: -45.056 Dist. restrs. and SS energy: 1.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -559.932198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.932198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.278366 (E_RNA) where: Base-Base interactions energy: -338.670 where: short stacking energy: -175.725 Base-Backbone interact. energy: -0.268 local terms energy: -221.340413 where: bonds (distance) C4'-P energy: -39.519 bonds (distance) P-C4' energy: -44.586 flat angles C4'-P-C4' energy: -50.531 flat angles P-C4'-P energy: -34.790 tors. eta vs tors. theta energy: -51.913 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -517.522792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.522792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.174009 (E_RNA) where: Base-Base interactions energy: -314.730 where: short stacking energy: -151.501 Base-Backbone interact. energy: 0.108 local terms energy: -203.551978 where: bonds (distance) C4'-P energy: -34.771 bonds (distance) P-C4' energy: -49.937 flat angles C4'-P-C4' energy: -47.290 flat angles P-C4'-P energy: -36.967 tors. eta vs tors. theta energy: -34.587 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -545.029543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.029543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.129229 (E_RNA) where: Base-Base interactions energy: -335.350 where: short stacking energy: -160.490 Base-Backbone interact. energy: -1.186 local terms energy: -209.593716 where: bonds (distance) C4'-P energy: -47.465 bonds (distance) P-C4' energy: -40.651 flat angles C4'-P-C4' energy: -53.179 flat angles P-C4'-P energy: -25.806 tors. eta vs tors. theta energy: -42.492 Dist. restrs. and SS energy: 1.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -502.806104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.806104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.940900 (E_RNA) where: Base-Base interactions energy: -308.999 where: short stacking energy: -147.391 Base-Backbone interact. energy: 0.723 local terms energy: -194.665061 where: bonds (distance) C4'-P energy: -40.359 bonds (distance) P-C4' energy: -46.141 flat angles C4'-P-C4' energy: -48.344 flat angles P-C4'-P energy: -27.676 tors. eta vs tors. theta energy: -32.146 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -444.554659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.554659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.300520 (E_RNA) where: Base-Base interactions energy: -275.210 where: short stacking energy: -125.996 Base-Backbone interact. energy: 0.765 local terms energy: -170.855602 where: bonds (distance) C4'-P energy: -26.936 bonds (distance) P-C4' energy: -45.527 flat angles C4'-P-C4' energy: -41.906 flat angles P-C4'-P energy: -24.442 tors. eta vs tors. theta energy: -32.045 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -438.335253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.335253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.861337 (E_RNA) where: Base-Base interactions energy: -267.940 where: short stacking energy: -117.720 Base-Backbone interact. energy: 1.827 local terms energy: -172.748679 where: bonds (distance) C4'-P energy: -37.903 bonds (distance) P-C4' energy: -45.920 flat angles C4'-P-C4' energy: -42.928 flat angles P-C4'-P energy: -18.120 tors. eta vs tors. theta energy: -27.877 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -437.195986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.195986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.673086 (E_RNA) where: Base-Base interactions energy: -293.313 where: short stacking energy: -120.464 Base-Backbone interact. energy: 0.234 local terms energy: -144.593774 where: bonds (distance) C4'-P energy: -37.821 bonds (distance) P-C4' energy: -37.286 flat angles C4'-P-C4' energy: -30.935 flat angles P-C4'-P energy: -15.991 tors. eta vs tors. theta energy: -22.561 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -799.817113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.817113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.945075 (E_RNA) where: Base-Base interactions energy: -547.128 where: short stacking energy: -225.540 Base-Backbone interact. energy: -2.579 local terms energy: -250.238163 where: bonds (distance) C4'-P energy: -49.491 bonds (distance) P-C4' energy: -42.685 flat angles C4'-P-C4' energy: -49.552 flat angles P-C4'-P energy: -31.832 tors. eta vs tors. theta energy: -76.678 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -661.962412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.962412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.364330 (E_RNA) where: Base-Base interactions energy: -423.677 where: short stacking energy: -219.350 Base-Backbone interact. energy: -0.555 local terms energy: -238.132329 where: bonds (distance) C4'-P energy: -43.163 bonds (distance) P-C4' energy: -50.369 flat angles C4'-P-C4' energy: -50.310 flat angles P-C4'-P energy: -24.427 tors. eta vs tors. theta energy: -69.864 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -573.526823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.526823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.626147 (E_RNA) where: Base-Base interactions energy: -362.918 where: short stacking energy: -180.453 Base-Backbone interact. energy: -1.421 local terms energy: -210.287780 where: bonds (distance) C4'-P energy: -41.184 bonds (distance) P-C4' energy: -47.482 flat angles C4'-P-C4' energy: -41.455 flat angles P-C4'-P energy: -33.153 tors. eta vs tors. theta energy: -47.014 Dist. restrs. and SS energy: 1.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -548.710265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.710265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.826355 (E_RNA) where: Base-Base interactions energy: -340.347 where: short stacking energy: -168.470 Base-Backbone interact. energy: 0.091 local terms energy: -209.570461 where: bonds (distance) C4'-P energy: -39.994 bonds (distance) P-C4' energy: -54.343 flat angles C4'-P-C4' energy: -44.475 flat angles P-C4'-P energy: -32.071 tors. eta vs tors. theta energy: -38.687 Dist. restrs. and SS energy: 1.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -536.335790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.335790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.889026 (E_RNA) where: Base-Base interactions energy: -328.153 where: short stacking energy: -155.950 Base-Backbone interact. energy: -0.683 local terms energy: -208.052940 where: bonds (distance) C4'-P energy: -46.966 bonds (distance) P-C4' energy: -44.288 flat angles C4'-P-C4' energy: -37.320 flat angles P-C4'-P energy: -31.340 tors. eta vs tors. theta energy: -48.138 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -502.124979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.124979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.710743 (E_RNA) where: Base-Base interactions energy: -317.479 where: short stacking energy: -151.085 Base-Backbone interact. energy: 0.521 local terms energy: -185.752999 where: bonds (distance) C4'-P energy: -35.255 bonds (distance) P-C4' energy: -44.544 flat angles C4'-P-C4' energy: -41.836 flat angles P-C4'-P energy: -28.924 tors. eta vs tors. theta energy: -35.194 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -467.403473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.403473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.863831 (E_RNA) where: Base-Base interactions energy: -286.789 where: short stacking energy: -146.123 Base-Backbone interact. energy: -0.417 local terms energy: -180.657352 where: bonds (distance) C4'-P energy: -40.484 bonds (distance) P-C4' energy: -35.139 flat angles C4'-P-C4' energy: -40.697 flat angles P-C4'-P energy: -21.813 tors. eta vs tors. theta energy: -42.525 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -475.315160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.315160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.476122 (E_RNA) where: Base-Base interactions energy: -294.089 where: short stacking energy: -130.499 Base-Backbone interact. energy: -0.792 local terms energy: -180.594399 where: bonds (distance) C4'-P energy: -34.414 bonds (distance) P-C4' energy: -35.999 flat angles C4'-P-C4' energy: -42.750 flat angles P-C4'-P energy: -28.343 tors. eta vs tors. theta energy: -39.089 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -425.576049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.576049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.024365 (E_RNA) where: Base-Base interactions energy: -266.687 where: short stacking energy: -121.724 Base-Backbone interact. energy: -1.833 local terms energy: -158.504590 where: bonds (distance) C4'-P energy: -21.659 bonds (distance) P-C4' energy: -40.870 flat angles C4'-P-C4' energy: -41.102 flat angles P-C4'-P energy: -34.411 tors. eta vs tors. theta energy: -20.462 Dist. restrs. and SS energy: 1.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -422.482374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.482374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.145125 (E_RNA) where: Base-Base interactions energy: -264.047 where: short stacking energy: -122.920 Base-Backbone interact. energy: -1.505 local terms energy: -158.593317 where: bonds (distance) C4'-P energy: -36.897 bonds (distance) P-C4' energy: -37.013 flat angles C4'-P-C4' energy: -35.243 flat angles P-C4'-P energy: -28.228 tors. eta vs tors. theta energy: -21.212 Dist. restrs. and SS energy: 1.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -762.451343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.451343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.642317 (E_RNA) where: Base-Base interactions energy: -518.595 where: short stacking energy: -223.363 Base-Backbone interact. energy: -4.508 local terms energy: -239.539380 where: bonds (distance) C4'-P energy: -47.471 bonds (distance) P-C4' energy: -39.309 flat angles C4'-P-C4' energy: -53.390 flat angles P-C4'-P energy: -30.938 tors. eta vs tors. theta energy: -68.432 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -681.478379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.478379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.944932 (E_RNA) where: Base-Base interactions energy: -430.481 where: short stacking energy: -208.931 Base-Backbone interact. energy: -0.295 local terms energy: -251.169252 where: bonds (distance) C4'-P energy: -51.657 bonds (distance) P-C4' energy: -48.779 flat angles C4'-P-C4' energy: -60.271 flat angles P-C4'-P energy: -26.627 tors. eta vs tors. theta energy: -63.835 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -599.337937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.337937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.959017 (E_RNA) where: Base-Base interactions energy: -368.824 where: short stacking energy: -198.389 Base-Backbone interact. energy: -0.238 local terms energy: -230.896759 where: bonds (distance) C4'-P energy: -43.498 bonds (distance) P-C4' energy: -45.108 flat angles C4'-P-C4' energy: -48.155 flat angles P-C4'-P energy: -34.433 tors. eta vs tors. theta energy: -59.703 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -540.210358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.210358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.100341 (E_RNA) where: Base-Base interactions energy: -339.587 where: short stacking energy: -167.009 Base-Backbone interact. energy: 1.135 local terms energy: -202.648960 where: bonds (distance) C4'-P energy: -40.143 bonds (distance) P-C4' energy: -41.369 flat angles C4'-P-C4' energy: -48.588 flat angles P-C4'-P energy: -25.669 tors. eta vs tors. theta energy: -46.880 Dist. restrs. and SS energy: 0.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -578.243168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.243168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.632287 (E_RNA) where: Base-Base interactions energy: -357.032 where: short stacking energy: -183.581 Base-Backbone interact. energy: -0.072 local terms energy: -221.528360 where: bonds (distance) C4'-P energy: -50.230 bonds (distance) P-C4' energy: -48.434 flat angles C4'-P-C4' energy: -37.129 flat angles P-C4'-P energy: -29.722 tors. eta vs tors. theta energy: -56.014 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -493.401392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.401392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.484834 (E_RNA) where: Base-Base interactions energy: -308.045 where: short stacking energy: -135.818 Base-Backbone interact. energy: -0.160 local terms energy: -185.279016 where: bonds (distance) C4'-P energy: -38.469 bonds (distance) P-C4' energy: -50.993 flat angles C4'-P-C4' energy: -42.307 flat angles P-C4'-P energy: -22.842 tors. eta vs tors. theta energy: -30.668 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -466.545676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.545676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.082427 (E_RNA) where: Base-Base interactions energy: -290.444 where: short stacking energy: -127.369 Base-Backbone interact. energy: -0.277 local terms energy: -176.360953 where: bonds (distance) C4'-P energy: -34.764 bonds (distance) P-C4' energy: -40.484 flat angles C4'-P-C4' energy: -41.849 flat angles P-C4'-P energy: -24.969 tors. eta vs tors. theta energy: -34.295 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -479.925177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.925177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.222134 (E_RNA) where: Base-Base interactions energy: -304.192 where: short stacking energy: -137.535 Base-Backbone interact. energy: 0.030 local terms energy: -176.060792 where: bonds (distance) C4'-P energy: -42.740 bonds (distance) P-C4' energy: -37.253 flat angles C4'-P-C4' energy: -39.834 flat angles P-C4'-P energy: -22.406 tors. eta vs tors. theta energy: -33.827 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -452.606791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.606791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.149872 (E_RNA) where: Base-Base interactions energy: -277.927 where: short stacking energy: -133.638 Base-Backbone interact. energy: -0.008 local terms energy: -175.214191 where: bonds (distance) C4'-P energy: -42.267 bonds (distance) P-C4' energy: -39.691 flat angles C4'-P-C4' energy: -36.602 flat angles P-C4'-P energy: -26.981 tors. eta vs tors. theta energy: -29.674 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -401.033926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.033926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.162846 (E_RNA) where: Base-Base interactions energy: -241.471 where: short stacking energy: -108.453 Base-Backbone interact. energy: 4.072 local terms energy: -164.763650 where: bonds (distance) C4'-P energy: -49.401 bonds (distance) P-C4' energy: -40.954 flat angles C4'-P-C4' energy: -30.596 flat angles P-C4'-P energy: -21.599 tors. eta vs tors. theta energy: -22.214 Dist. restrs. and SS energy: 1.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -763.852257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.852257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.205976 (E_RNA) where: Base-Base interactions energy: -532.118 where: short stacking energy: -224.051 Base-Backbone interact. energy: -1.767 local terms energy: -230.320931 where: bonds (distance) C4'-P energy: -40.426 bonds (distance) P-C4' energy: -39.293 flat angles C4'-P-C4' energy: -50.441 flat angles P-C4'-P energy: -32.323 tors. eta vs tors. theta energy: -67.838 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -662.688134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.688134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.504671 (E_RNA) where: Base-Base interactions energy: -429.958 where: short stacking energy: -213.136 Base-Backbone interact. energy: -1.300 local terms energy: -232.246871 where: bonds (distance) C4'-P energy: -40.487 bonds (distance) P-C4' energy: -42.455 flat angles C4'-P-C4' energy: -51.420 flat angles P-C4'-P energy: -33.032 tors. eta vs tors. theta energy: -64.853 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -597.797783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.797783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.416340 (E_RNA) where: Base-Base interactions energy: -358.800 where: short stacking energy: -190.496 Base-Backbone interact. energy: -0.372 local terms energy: -239.244074 where: bonds (distance) C4'-P energy: -40.780 bonds (distance) P-C4' energy: -54.680 flat angles C4'-P-C4' energy: -51.076 flat angles P-C4'-P energy: -37.216 tors. eta vs tors. theta energy: -55.493 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -549.552705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.552705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.613351 (E_RNA) where: Base-Base interactions energy: -339.744 where: short stacking energy: -163.899 Base-Backbone interact. energy: -0.578 local terms energy: -209.291674 where: bonds (distance) C4'-P energy: -43.333 bonds (distance) P-C4' energy: -47.965 flat angles C4'-P-C4' energy: -51.744 flat angles P-C4'-P energy: -27.278 tors. eta vs tors. theta energy: -38.973 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -550.431175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.431175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.998910 (E_RNA) where: Base-Base interactions energy: -334.338 where: short stacking energy: -180.465 Base-Backbone interact. energy: -0.707 local terms energy: -215.953732 where: bonds (distance) C4'-P energy: -39.610 bonds (distance) P-C4' energy: -49.491 flat angles C4'-P-C4' energy: -47.690 flat angles P-C4'-P energy: -29.159 tors. eta vs tors. theta energy: -50.005 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -514.155311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.155311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.371710 (E_RNA) where: Base-Base interactions energy: -318.765 where: short stacking energy: -147.601 Base-Backbone interact. energy: -0.696 local terms energy: -194.910990 where: bonds (distance) C4'-P energy: -47.065 bonds (distance) P-C4' energy: -49.452 flat angles C4'-P-C4' energy: -35.196 flat angles P-C4'-P energy: -20.208 tors. eta vs tors. theta energy: -42.989 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -489.819171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.819171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.878461 (E_RNA) where: Base-Base interactions energy: -305.631 where: short stacking energy: -133.968 Base-Backbone interact. energy: 1.649 local terms energy: -185.895987 where: bonds (distance) C4'-P energy: -38.039 bonds (distance) P-C4' energy: -39.617 flat angles C4'-P-C4' energy: -40.314 flat angles P-C4'-P energy: -35.725 tors. eta vs tors. theta energy: -32.201 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -457.137846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.137846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.484272 (E_RNA) where: Base-Base interactions energy: -273.830 where: short stacking energy: -127.571 Base-Backbone interact. energy: -0.326 local terms energy: -183.327841 where: bonds (distance) C4'-P energy: -40.550 bonds (distance) P-C4' energy: -39.614 flat angles C4'-P-C4' energy: -50.524 flat angles P-C4'-P energy: -27.008 tors. eta vs tors. theta energy: -25.632 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -442.682192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.682192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.815852 (E_RNA) where: Base-Base interactions energy: -253.293 where: short stacking energy: -111.994 Base-Backbone interact. energy: 1.380 local terms energy: -190.902421 where: bonds (distance) C4'-P energy: -45.615 bonds (distance) P-C4' energy: -41.431 flat angles C4'-P-C4' energy: -44.702 flat angles P-C4'-P energy: -38.309 tors. eta vs tors. theta energy: -20.846 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -425.133622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.133622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.960246 (E_RNA) where: Base-Base interactions energy: -264.630 where: short stacking energy: -124.241 Base-Backbone interact. energy: -0.473 local terms energy: -160.857516 where: bonds (distance) C4'-P energy: -39.737 bonds (distance) P-C4' energy: -33.306 flat angles C4'-P-C4' energy: -37.438 flat angles P-C4'-P energy: -26.857 tors. eta vs tors. theta energy: -23.519 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -784.685752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.685752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.250441 (E_RNA) where: Base-Base interactions energy: -539.837 where: short stacking energy: -234.040 Base-Backbone interact. energy: -2.405 local terms energy: -243.008215 where: bonds (distance) C4'-P energy: -41.940 bonds (distance) P-C4' energy: -43.664 flat angles C4'-P-C4' energy: -50.067 flat angles P-C4'-P energy: -37.389 tors. eta vs tors. theta energy: -69.947 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -675.000155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.000155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.747004 (E_RNA) where: Base-Base interactions energy: -432.318 where: short stacking energy: -224.124 Base-Backbone interact. energy: -0.181 local terms energy: -243.247683 where: bonds (distance) C4'-P energy: -38.435 bonds (distance) P-C4' energy: -45.609 flat angles C4'-P-C4' energy: -50.822 flat angles P-C4'-P energy: -33.705 tors. eta vs tors. theta energy: -74.676 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -582.908869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.908869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.061856 (E_RNA) where: Base-Base interactions energy: -368.685 where: short stacking energy: -184.752 Base-Backbone interact. energy: -0.835 local terms energy: -213.542503 where: bonds (distance) C4'-P energy: -31.430 bonds (distance) P-C4' energy: -41.954 flat angles C4'-P-C4' energy: -51.554 flat angles P-C4'-P energy: -32.291 tors. eta vs tors. theta energy: -56.313 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -564.088281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.088281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.688279 (E_RNA) where: Base-Base interactions energy: -350.333 where: short stacking energy: -178.212 Base-Backbone interact. energy: -0.933 local terms energy: -213.421556 where: bonds (distance) C4'-P energy: -37.778 bonds (distance) P-C4' energy: -51.486 flat angles C4'-P-C4' energy: -49.986 flat angles P-C4'-P energy: -27.309 tors. eta vs tors. theta energy: -46.862 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -518.556901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.556901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.604759 (E_RNA) where: Base-Base interactions energy: -307.495 where: short stacking energy: -157.973 Base-Backbone interact. energy: -0.737 local terms energy: -211.373293 where: bonds (distance) C4'-P energy: -46.085 bonds (distance) P-C4' energy: -47.860 flat angles C4'-P-C4' energy: -45.851 flat angles P-C4'-P energy: -28.936 tors. eta vs tors. theta energy: -42.641 Dist. restrs. and SS energy: 1.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -487.533191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.533191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.276402 (E_RNA) where: Base-Base interactions energy: -303.639 where: short stacking energy: -133.338 Base-Backbone interact. energy: -1.121 local terms energy: -183.516417 where: bonds (distance) C4'-P energy: -36.944 bonds (distance) P-C4' energy: -46.732 flat angles C4'-P-C4' energy: -52.099 flat angles P-C4'-P energy: -15.280 tors. eta vs tors. theta energy: -32.462 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -476.822167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.822167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.080000 (E_RNA) where: Base-Base interactions energy: -295.517 where: short stacking energy: -138.234 Base-Backbone interact. energy: -0.828 local terms energy: -180.735239 where: bonds (distance) C4'-P energy: -41.053 bonds (distance) P-C4' energy: -38.287 flat angles C4'-P-C4' energy: -41.764 flat angles P-C4'-P energy: -32.120 tors. eta vs tors. theta energy: -27.511 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -464.925522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.925522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.123307 (E_RNA) where: Base-Base interactions energy: -278.569 where: short stacking energy: -136.488 Base-Backbone interact. energy: 0.265 local terms energy: -187.819511 where: bonds (distance) C4'-P energy: -41.741 bonds (distance) P-C4' energy: -45.351 flat angles C4'-P-C4' energy: -37.517 flat angles P-C4'-P energy: -25.596 tors. eta vs tors. theta energy: -37.614 Dist. restrs. and SS energy: 1.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -443.564821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.564821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.683453 (E_RNA) where: Base-Base interactions energy: -268.103 where: short stacking energy: -135.753 Base-Backbone interact. energy: -1.306 local terms energy: -176.275107 where: bonds (distance) C4'-P energy: -35.802 bonds (distance) P-C4' energy: -39.392 flat angles C4'-P-C4' energy: -48.505 flat angles P-C4'-P energy: -29.484 tors. eta vs tors. theta energy: -23.092 Dist. restrs. and SS energy: 2.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -421.820017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.820017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.347146 (E_RNA) where: Base-Base interactions energy: -279.814 where: short stacking energy: -124.098 Base-Backbone interact. energy: -0.463 local terms energy: -142.069927 where: bonds (distance) C4'-P energy: -34.536 bonds (distance) P-C4' energy: -29.976 flat angles C4'-P-C4' energy: -39.320 flat angles P-C4'-P energy: -15.795 tors. eta vs tors. theta energy: -22.442 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -786.124080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.124080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.728659 (E_RNA) where: Base-Base interactions energy: -534.954 where: short stacking energy: -218.146 Base-Backbone interact. energy: -1.252 local terms energy: -250.522506 where: bonds (distance) C4'-P energy: -47.704 bonds (distance) P-C4' energy: -45.722 flat angles C4'-P-C4' energy: -51.024 flat angles P-C4'-P energy: -31.950 tors. eta vs tors. theta energy: -74.123 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -682.006534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.006534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.148576 (E_RNA) where: Base-Base interactions energy: -442.579 where: short stacking energy: -238.184 Base-Backbone interact. energy: -0.385 local terms energy: -239.184068 where: bonds (distance) C4'-P energy: -37.355 bonds (distance) P-C4' energy: -44.587 flat angles C4'-P-C4' energy: -53.002 flat angles P-C4'-P energy: -33.650 tors. eta vs tors. theta energy: -70.589 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -574.914359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.914359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.798125 (E_RNA) where: Base-Base interactions energy: -367.139 where: short stacking energy: -195.005 Base-Backbone interact. energy: -0.841 local terms energy: -208.818635 where: bonds (distance) C4'-P energy: -39.604 bonds (distance) P-C4' energy: -45.723 flat angles C4'-P-C4' energy: -45.968 flat angles P-C4'-P energy: -25.114 tors. eta vs tors. theta energy: -52.409 Dist. restrs. and SS energy: 1.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -597.907730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.907730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.228631 (E_RNA) where: Base-Base interactions energy: -366.551 where: short stacking energy: -188.533 Base-Backbone interact. energy: -0.333 local terms energy: -231.344229 where: bonds (distance) C4'-P energy: -42.475 bonds (distance) P-C4' energy: -49.420 flat angles C4'-P-C4' energy: -48.138 flat angles P-C4'-P energy: -34.245 tors. eta vs tors. theta energy: -57.067 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -520.594344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.594344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.753972 (E_RNA) where: Base-Base interactions energy: -327.454 where: short stacking energy: -159.939 Base-Backbone interact. energy: -0.002 local terms energy: -193.297783 where: bonds (distance) C4'-P energy: -44.893 bonds (distance) P-C4' energy: -50.309 flat angles C4'-P-C4' energy: -43.745 flat angles P-C4'-P energy: -19.699 tors. eta vs tors. theta energy: -34.652 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -506.666645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.666645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.775446 (E_RNA) where: Base-Base interactions energy: -330.981 where: short stacking energy: -168.800 Base-Backbone interact. energy: 1.700 local terms energy: -177.494099 where: bonds (distance) C4'-P energy: -38.253 bonds (distance) P-C4' energy: -41.836 flat angles C4'-P-C4' energy: -38.186 flat angles P-C4'-P energy: -22.451 tors. eta vs tors. theta energy: -36.768 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -491.847673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.847673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.581684 (E_RNA) where: Base-Base interactions energy: -302.483 where: short stacking energy: -141.623 Base-Backbone interact. energy: -0.335 local terms energy: -189.763452 where: bonds (distance) C4'-P energy: -42.726 bonds (distance) P-C4' energy: -46.706 flat angles C4'-P-C4' energy: -39.502 flat angles P-C4'-P energy: -28.674 tors. eta vs tors. theta energy: -32.156 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -457.958002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.958002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.008599 (E_RNA) where: Base-Base interactions energy: -276.989 where: short stacking energy: -137.394 Base-Backbone interact. energy: -0.801 local terms energy: -181.218860 where: bonds (distance) C4'-P energy: -42.074 bonds (distance) P-C4' energy: -40.048 flat angles C4'-P-C4' energy: -45.080 flat angles P-C4'-P energy: -23.788 tors. eta vs tors. theta energy: -30.228 Dist. restrs. and SS energy: 1.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -441.197320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.197320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.820986 (E_RNA) where: Base-Base interactions energy: -273.090 where: short stacking energy: -105.140 Base-Backbone interact. energy: -0.826 local terms energy: -167.905360 where: bonds (distance) C4'-P energy: -37.586 bonds (distance) P-C4' energy: -39.840 flat angles C4'-P-C4' energy: -37.047 flat angles P-C4'-P energy: -26.917 tors. eta vs tors. theta energy: -26.516 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -418.686440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.686440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.000030 (E_RNA) where: Base-Base interactions energy: -245.538 where: short stacking energy: -125.657 Base-Backbone interact. energy: -1.161 local terms energy: -172.301330 where: bonds (distance) C4'-P energy: -39.813 bonds (distance) P-C4' energy: -39.536 flat angles C4'-P-C4' energy: -36.418 flat angles P-C4'-P energy: -32.864 tors. eta vs tors. theta energy: -23.670 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -763.256889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.256889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.887370 (E_RNA) where: Base-Base interactions energy: -504.270 where: short stacking energy: -233.225 Base-Backbone interact. energy: -1.381 local terms energy: -258.236147 where: bonds (distance) C4'-P energy: -40.889 bonds (distance) P-C4' energy: -53.096 flat angles C4'-P-C4' energy: -51.126 flat angles P-C4'-P energy: -43.006 tors. eta vs tors. theta energy: -70.120 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -598.765355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.765355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.346449 (E_RNA) where: Base-Base interactions energy: -374.372 where: short stacking energy: -189.135 Base-Backbone interact. energy: -0.251 local terms energy: -224.723816 where: bonds (distance) C4'-P energy: -41.689 bonds (distance) P-C4' energy: -51.929 flat angles C4'-P-C4' energy: -49.928 flat angles P-C4'-P energy: -37.822 tors. eta vs tors. theta energy: -43.357 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -653.841473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.841473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.171059 (E_RNA) where: Base-Base interactions energy: -434.033 where: short stacking energy: -227.774 Base-Backbone interact. energy: -0.093 local terms energy: -220.044801 where: bonds (distance) C4'-P energy: -38.841 bonds (distance) P-C4' energy: -39.720 flat angles C4'-P-C4' energy: -47.788 flat angles P-C4'-P energy: -30.850 tors. eta vs tors. theta energy: -62.846 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -585.830201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.830201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.893338 (E_RNA) where: Base-Base interactions energy: -370.824 where: short stacking energy: -187.136 Base-Backbone interact. energy: -0.735 local terms energy: -214.333927 where: bonds (distance) C4'-P energy: -44.076 bonds (distance) P-C4' energy: -45.521 flat angles C4'-P-C4' energy: -37.800 flat angles P-C4'-P energy: -32.521 tors. eta vs tors. theta energy: -54.416 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -548.685798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.685798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.225527 (E_RNA) where: Base-Base interactions energy: -354.706 where: short stacking energy: -158.918 Base-Backbone interact. energy: 0.505 local terms energy: -195.024241 where: bonds (distance) C4'-P energy: -44.139 bonds (distance) P-C4' energy: -45.807 flat angles C4'-P-C4' energy: -48.925 flat angles P-C4'-P energy: -16.796 tors. eta vs tors. theta energy: -39.356 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -505.458244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.458244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.943149 (E_RNA) where: Base-Base interactions energy: -318.046 where: short stacking energy: -165.312 Base-Backbone interact. energy: 2.016 local terms energy: -189.913460 where: bonds (distance) C4'-P energy: -40.853 bonds (distance) P-C4' energy: -32.233 flat angles C4'-P-C4' energy: -48.259 flat angles P-C4'-P energy: -31.496 tors. eta vs tors. theta energy: -37.072 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -510.819428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.819428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.127882 (E_RNA) where: Base-Base interactions energy: -324.693 where: short stacking energy: -143.894 Base-Backbone interact. energy: 0.393 local terms energy: -186.828360 where: bonds (distance) C4'-P energy: -49.676 bonds (distance) P-C4' energy: -40.858 flat angles C4'-P-C4' energy: -44.994 flat angles P-C4'-P energy: -20.181 tors. eta vs tors. theta energy: -31.120 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -462.520124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.520124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.124133 (E_RNA) where: Base-Base interactions energy: -285.257 where: short stacking energy: -147.595 Base-Backbone interact. energy: 1.273 local terms energy: -179.140120 where: bonds (distance) C4'-P energy: -37.881 bonds (distance) P-C4' energy: -36.489 flat angles C4'-P-C4' energy: -44.011 flat angles P-C4'-P energy: -23.263 tors. eta vs tors. theta energy: -37.495 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -427.117621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.117621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.313119 (E_RNA) where: Base-Base interactions energy: -261.866 where: short stacking energy: -122.274 Base-Backbone interact. energy: -0.733 local terms energy: -164.714024 where: bonds (distance) C4'-P energy: -34.716 bonds (distance) P-C4' energy: -38.663 flat angles C4'-P-C4' energy: -47.232 flat angles P-C4'-P energy: -15.989 tors. eta vs tors. theta energy: -28.113 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -423.794891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.794891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.174794 (E_RNA) where: Base-Base interactions energy: -264.836 where: short stacking energy: -129.802 Base-Backbone interact. energy: -0.837 local terms energy: -159.502327 where: bonds (distance) C4'-P energy: -22.592 bonds (distance) P-C4' energy: -47.062 flat angles C4'-P-C4' energy: -35.154 flat angles P-C4'-P energy: -27.154 tors. eta vs tors. theta energy: -27.541 Dist. restrs. and SS energy: 1.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -785.334520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.334520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.347284 (E_RNA) where: Base-Base interactions energy: -531.878 where: short stacking energy: -215.425 Base-Backbone interact. energy: -2.869 local terms energy: -250.599810 where: bonds (distance) C4'-P energy: -48.771 bonds (distance) P-C4' energy: -45.591 flat angles C4'-P-C4' energy: -51.863 flat angles P-C4'-P energy: -34.740 tors. eta vs tors. theta energy: -69.635 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -579.889562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.889562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.705448 (E_RNA) where: Base-Base interactions energy: -346.881 where: short stacking energy: -170.843 Base-Backbone interact. energy: -0.789 local terms energy: -233.034755 where: bonds (distance) C4'-P energy: -45.968 bonds (distance) P-C4' energy: -45.359 flat angles C4'-P-C4' energy: -52.064 flat angles P-C4'-P energy: -40.196 tors. eta vs tors. theta energy: -49.448 Dist. restrs. and SS energy: 0.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -642.367742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.367742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.621383 (E_RNA) where: Base-Base interactions energy: -401.300 where: short stacking energy: -197.435 Base-Backbone interact. energy: 0.063 local terms energy: -241.383941 where: bonds (distance) C4'-P energy: -42.356 bonds (distance) P-C4' energy: -49.784 flat angles C4'-P-C4' energy: -54.655 flat angles P-C4'-P energy: -33.282 tors. eta vs tors. theta energy: -61.307 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -587.441347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.441347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.508659 (E_RNA) where: Base-Base interactions energy: -357.251 where: short stacking energy: -189.416 Base-Backbone interact. energy: 1.885 local terms energy: -233.143059 where: bonds (distance) C4'-P energy: -50.640 bonds (distance) P-C4' energy: -45.726 flat angles C4'-P-C4' energy: -47.180 flat angles P-C4'-P energy: -31.154 tors. eta vs tors. theta energy: -58.443 Dist. restrs. and SS energy: 1.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -531.729446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.729446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.760413 (E_RNA) where: Base-Base interactions energy: -330.457 where: short stacking energy: -162.357 Base-Backbone interact. energy: -0.010 local terms energy: -201.292727 where: bonds (distance) C4'-P energy: -37.440 bonds (distance) P-C4' energy: -46.078 flat angles C4'-P-C4' energy: -35.454 flat angles P-C4'-P energy: -39.161 tors. eta vs tors. theta energy: -43.159 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -513.236998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.236998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.590905 (E_RNA) where: Base-Base interactions energy: -331.959 where: short stacking energy: -165.817 Base-Backbone interact. energy: -1.414 local terms energy: -180.218743 where: bonds (distance) C4'-P energy: -36.298 bonds (distance) P-C4' energy: -40.853 flat angles C4'-P-C4' energy: -41.078 flat angles P-C4'-P energy: -26.047 tors. eta vs tors. theta energy: -35.944 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -490.811056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.811056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.594309 (E_RNA) where: Base-Base interactions energy: -310.146 where: short stacking energy: -150.322 Base-Backbone interact. energy: -0.234 local terms energy: -181.214826 where: bonds (distance) C4'-P energy: -37.861 bonds (distance) P-C4' energy: -45.088 flat angles C4'-P-C4' energy: -33.168 flat angles P-C4'-P energy: -34.872 tors. eta vs tors. theta energy: -30.225 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -473.231989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.231989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.416644 (E_RNA) where: Base-Base interactions energy: -297.555 where: short stacking energy: -135.834 Base-Backbone interact. energy: -0.661 local terms energy: -175.200752 where: bonds (distance) C4'-P energy: -41.063 bonds (distance) P-C4' energy: -39.248 flat angles C4'-P-C4' energy: -35.169 flat angles P-C4'-P energy: -21.295 tors. eta vs tors. theta energy: -38.426 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -462.942151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.942151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.303074 (E_RNA) where: Base-Base interactions energy: -280.758 where: short stacking energy: -132.668 Base-Backbone interact. energy: -0.495 local terms energy: -182.050541 where: bonds (distance) C4'-P energy: -48.249 bonds (distance) P-C4' energy: -46.838 flat angles C4'-P-C4' energy: -38.249 flat angles P-C4'-P energy: -21.886 tors. eta vs tors. theta energy: -26.828 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -440.194945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.194945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.315458 (E_RNA) where: Base-Base interactions energy: -275.726 where: short stacking energy: -137.548 Base-Backbone interact. energy: 0.149 local terms energy: -165.738759 where: bonds (distance) C4'-P energy: -34.350 bonds (distance) P-C4' energy: -31.852 flat angles C4'-P-C4' energy: -43.664 flat angles P-C4'-P energy: -27.046 tors. eta vs tors. theta energy: -28.827 Dist. restrs. and SS energy: 1.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -785.210382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.210382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.807111 (E_RNA) where: Base-Base interactions energy: -522.543 where: short stacking energy: -227.394 Base-Backbone interact. energy: -2.074 local terms energy: -261.189898 where: bonds (distance) C4'-P energy: -46.778 bonds (distance) P-C4' energy: -53.442 flat angles C4'-P-C4' energy: -54.171 flat angles P-C4'-P energy: -36.108 tors. eta vs tors. theta energy: -70.690 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -663.443805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.443805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.334810 (E_RNA) where: Base-Base interactions energy: -418.342 where: short stacking energy: -230.795 Base-Backbone interact. energy: -0.270 local terms energy: -245.723039 where: bonds (distance) C4'-P energy: -46.178 bonds (distance) P-C4' energy: -48.706 flat angles C4'-P-C4' energy: -53.282 flat angles P-C4'-P energy: -23.348 tors. eta vs tors. theta energy: -74.208 Dist. restrs. and SS energy: 0.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -591.543988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.543988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.932554 (E_RNA) where: Base-Base interactions energy: -369.747 where: short stacking energy: -179.122 Base-Backbone interact. energy: -0.423 local terms energy: -221.762521 where: bonds (distance) C4'-P energy: -47.179 bonds (distance) P-C4' energy: -47.351 flat angles C4'-P-C4' energy: -44.983 flat angles P-C4'-P energy: -34.566 tors. eta vs tors. theta energy: -47.684 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -563.161404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.161404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.268239 (E_RNA) where: Base-Base interactions energy: -347.177 where: short stacking energy: -156.977 Base-Backbone interact. energy: -1.257 local terms energy: -215.834563 where: bonds (distance) C4'-P energy: -40.869 bonds (distance) P-C4' energy: -50.418 flat angles C4'-P-C4' energy: -47.389 flat angles P-C4'-P energy: -35.570 tors. eta vs tors. theta energy: -41.590 Dist. restrs. and SS energy: 1.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -554.495125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.495125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.328317 (E_RNA) where: Base-Base interactions energy: -350.351 where: short stacking energy: -177.962 Base-Backbone interact. energy: -0.609 local terms energy: -204.368324 where: bonds (distance) C4'-P energy: -32.673 bonds (distance) P-C4' energy: -53.539 flat angles C4'-P-C4' energy: -47.231 flat angles P-C4'-P energy: -25.713 tors. eta vs tors. theta energy: -45.212 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -496.075044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.075044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.236421 (E_RNA) where: Base-Base interactions energy: -309.997 where: short stacking energy: -135.932 Base-Backbone interact. energy: -0.609 local terms energy: -185.630451 where: bonds (distance) C4'-P energy: -34.797 bonds (distance) P-C4' energy: -41.107 flat angles C4'-P-C4' energy: -43.309 flat angles P-C4'-P energy: -32.850 tors. eta vs tors. theta energy: -33.568 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -473.586274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.586274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.132106 (E_RNA) where: Base-Base interactions energy: -284.246 where: short stacking energy: -133.941 Base-Backbone interact. energy: 1.039 local terms energy: -190.924788 where: bonds (distance) C4'-P energy: -38.571 bonds (distance) P-C4' energy: -46.935 flat angles C4'-P-C4' energy: -50.989 flat angles P-C4'-P energy: -19.855 tors. eta vs tors. theta energy: -34.574 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -477.754259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.754259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.339653 (E_RNA) where: Base-Base interactions energy: -300.850 where: short stacking energy: -139.663 Base-Backbone interact. energy: -1.071 local terms energy: -176.418966 where: bonds (distance) C4'-P energy: -33.147 bonds (distance) P-C4' energy: -43.568 flat angles C4'-P-C4' energy: -40.414 flat angles P-C4'-P energy: -27.298 tors. eta vs tors. theta energy: -31.992 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -454.155127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.155127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.208243 (E_RNA) where: Base-Base interactions energy: -285.769 where: short stacking energy: -135.607 Base-Backbone interact. energy: -1.842 local terms energy: -167.597694 where: bonds (distance) C4'-P energy: -36.812 bonds (distance) P-C4' energy: -40.714 flat angles C4'-P-C4' energy: -42.837 flat angles P-C4'-P energy: -20.571 tors. eta vs tors. theta energy: -26.663 Dist. restrs. and SS energy: 1.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -400.586959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.586959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.268640 (E_RNA) where: Base-Base interactions energy: -253.836 where: short stacking energy: -111.058 Base-Backbone interact. energy: 0.403 local terms energy: -147.835930 where: bonds (distance) C4'-P energy: -30.970 bonds (distance) P-C4' energy: -43.380 flat angles C4'-P-C4' energy: -31.973 flat angles P-C4'-P energy: -19.903 tors. eta vs tors. theta energy: -21.610 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -783.001324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.001324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.216061 (E_RNA) where: Base-Base interactions energy: -520.529 where: short stacking energy: -223.935 Base-Backbone interact. energy: -3.474 local terms energy: -259.213235 where: bonds (distance) C4'-P energy: -47.404 bonds (distance) P-C4' energy: -52.297 flat angles C4'-P-C4' energy: -50.391 flat angles P-C4'-P energy: -36.910 tors. eta vs tors. theta energy: -72.211 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -684.083837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.083837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.497054 (E_RNA) where: Base-Base interactions energy: -431.791 where: short stacking energy: -221.521 Base-Backbone interact. energy: 0.087 local terms energy: -252.792522 where: bonds (distance) C4'-P energy: -39.409 bonds (distance) P-C4' energy: -46.368 flat angles C4'-P-C4' energy: -56.382 flat angles P-C4'-P energy: -38.605 tors. eta vs tors. theta energy: -72.028 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -594.884425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.884425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.915264 (E_RNA) where: Base-Base interactions energy: -366.633 where: short stacking energy: -171.080 Base-Backbone interact. energy: -0.786 local terms energy: -228.495468 where: bonds (distance) C4'-P energy: -48.091 bonds (distance) P-C4' energy: -49.891 flat angles C4'-P-C4' energy: -47.090 flat angles P-C4'-P energy: -41.189 tors. eta vs tors. theta energy: -42.235 Dist. restrs. and SS energy: 1.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -532.469457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.469457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.662964 (E_RNA) where: Base-Base interactions energy: -341.660 where: short stacking energy: -167.267 Base-Backbone interact. energy: -1.962 local terms energy: -189.041315 where: bonds (distance) C4'-P energy: -44.289 bonds (distance) P-C4' energy: -41.440 flat angles C4'-P-C4' energy: -40.809 flat angles P-C4'-P energy: -31.118 tors. eta vs tors. theta energy: -31.385 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -539.919297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.919297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.116816 (E_RNA) where: Base-Base interactions energy: -341.932 where: short stacking energy: -167.167 Base-Backbone interact. energy: -0.175 local terms energy: -199.010319 where: bonds (distance) C4'-P energy: -23.772 bonds (distance) P-C4' energy: -45.932 flat angles C4'-P-C4' energy: -44.384 flat angles P-C4'-P energy: -34.712 tors. eta vs tors. theta energy: -50.211 Dist. restrs. and SS energy: 1.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -502.794297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.794297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.990190 (E_RNA) where: Base-Base interactions energy: -308.822 where: short stacking energy: -151.283 Base-Backbone interact. energy: -1.419 local terms energy: -192.749547 where: bonds (distance) C4'-P energy: -41.400 bonds (distance) P-C4' energy: -39.689 flat angles C4'-P-C4' energy: -37.214 flat angles P-C4'-P energy: -35.770 tors. eta vs tors. theta energy: -38.677 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -515.265394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.265394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.695061 (E_RNA) where: Base-Base interactions energy: -331.437 where: short stacking energy: -169.259 Base-Backbone interact. energy: -0.515 local terms energy: -183.743327 where: bonds (distance) C4'-P energy: -35.960 bonds (distance) P-C4' energy: -30.785 flat angles C4'-P-C4' energy: -53.502 flat angles P-C4'-P energy: -15.725 tors. eta vs tors. theta energy: -47.771 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -463.024782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.024782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.334647 (E_RNA) where: Base-Base interactions energy: -270.378 where: short stacking energy: -115.385 Base-Backbone interact. energy: 0.979 local terms energy: -193.935367 where: bonds (distance) C4'-P energy: -43.446 bonds (distance) P-C4' energy: -45.009 flat angles C4'-P-C4' energy: -49.564 flat angles P-C4'-P energy: -32.658 tors. eta vs tors. theta energy: -23.257 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -425.456744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.456744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.138687 (E_RNA) where: Base-Base interactions energy: -263.051 where: short stacking energy: -123.063 Base-Backbone interact. energy: -0.161 local terms energy: -162.926636 where: bonds (distance) C4'-P energy: -46.345 bonds (distance) P-C4' energy: -36.742 flat angles C4'-P-C4' energy: -35.586 flat angles P-C4'-P energy: -24.838 tors. eta vs tors. theta energy: -19.415 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -451.973842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.973842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.579361 (E_RNA) where: Base-Base interactions energy: -280.043 where: short stacking energy: -131.505 Base-Backbone interact. energy: 0.062 local terms energy: -172.598467 where: bonds (distance) C4'-P energy: -37.750 bonds (distance) P-C4' energy: -37.439 flat angles C4'-P-C4' energy: -42.853 flat angles P-C4'-P energy: -25.498 tors. eta vs tors. theta energy: -29.059 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -778.561177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.561177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.902057 (E_RNA) where: Base-Base interactions energy: -522.916 where: short stacking energy: -221.492 Base-Backbone interact. energy: -2.443 local terms energy: -253.543324 where: bonds (distance) C4'-P energy: -47.484 bonds (distance) P-C4' energy: -47.082 flat angles C4'-P-C4' energy: -50.385 flat angles P-C4'-P energy: -33.111 tors. eta vs tors. theta energy: -75.482 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -680.305954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.305954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.101074 (E_RNA) where: Base-Base interactions energy: -450.564 where: short stacking energy: -225.165 Base-Backbone interact. energy: 2.078 local terms energy: -232.615544 where: bonds (distance) C4'-P energy: -40.938 bonds (distance) P-C4' energy: -44.814 flat angles C4'-P-C4' energy: -44.184 flat angles P-C4'-P energy: -33.172 tors. eta vs tors. theta energy: -69.508 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -624.316968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.316968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.964090 (E_RNA) where: Base-Base interactions energy: -390.168 where: short stacking energy: -181.875 Base-Backbone interact. energy: -1.689 local terms energy: -233.106770 where: bonds (distance) C4'-P energy: -44.235 bonds (distance) P-C4' energy: -44.278 flat angles C4'-P-C4' energy: -58.279 flat angles P-C4'-P energy: -30.743 tors. eta vs tors. theta energy: -55.571 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -520.127778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.127778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.435538 (E_RNA) where: Base-Base interactions energy: -312.728 where: short stacking energy: -171.327 Base-Backbone interact. energy: -0.010 local terms energy: -207.698248 where: bonds (distance) C4'-P energy: -45.745 bonds (distance) P-C4' energy: -46.850 flat angles C4'-P-C4' energy: -46.762 flat angles P-C4'-P energy: -36.103 tors. eta vs tors. theta energy: -32.238 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -515.458208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.458208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.168256 (E_RNA) where: Base-Base interactions energy: -318.634 where: short stacking energy: -160.752 Base-Backbone interact. energy: -0.526 local terms energy: -197.008335 where: bonds (distance) C4'-P energy: -42.888 bonds (distance) P-C4' energy: -43.263 flat angles C4'-P-C4' energy: -47.681 flat angles P-C4'-P energy: -29.957 tors. eta vs tors. theta energy: -33.219 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -513.255645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.255645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.143102 (E_RNA) where: Base-Base interactions energy: -317.375 where: short stacking energy: -146.905 Base-Backbone interact. energy: -1.151 local terms energy: -195.617724 where: bonds (distance) C4'-P energy: -38.093 bonds (distance) P-C4' energy: -49.051 flat angles C4'-P-C4' energy: -44.340 flat angles P-C4'-P energy: -31.164 tors. eta vs tors. theta energy: -32.970 Dist. restrs. and SS energy: 0.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -486.365222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.365222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.712873 (E_RNA) where: Base-Base interactions energy: -295.494 where: short stacking energy: -117.226 Base-Backbone interact. energy: 1.272 local terms energy: -192.491555 where: bonds (distance) C4'-P energy: -36.091 bonds (distance) P-C4' energy: -50.679 flat angles C4'-P-C4' energy: -47.463 flat angles P-C4'-P energy: -28.024 tors. eta vs tors. theta energy: -30.235 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -445.183071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.183071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.291592 (E_RNA) where: Base-Base interactions energy: -285.201 where: short stacking energy: -139.047 Base-Backbone interact. energy: -0.547 local terms energy: -159.543346 where: bonds (distance) C4'-P energy: -45.323 bonds (distance) P-C4' energy: -36.293 flat angles C4'-P-C4' energy: -38.204 flat angles P-C4'-P energy: -15.200 tors. eta vs tors. theta energy: -24.524 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -460.755654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.755654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.156605 (E_RNA) where: Base-Base interactions energy: -283.227 where: short stacking energy: -137.879 Base-Backbone interact. energy: 3.328 local terms energy: -182.258369 where: bonds (distance) C4'-P energy: -33.075 bonds (distance) P-C4' energy: -46.069 flat angles C4'-P-C4' energy: -41.291 flat angles P-C4'-P energy: -26.323 tors. eta vs tors. theta energy: -35.500 Dist. restrs. and SS energy: 1.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -426.819278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.819278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.410181 (E_RNA) where: Base-Base interactions energy: -261.064 where: short stacking energy: -122.553 Base-Backbone interact. energy: -0.096 local terms energy: -166.249391 where: bonds (distance) C4'-P energy: -35.951 bonds (distance) P-C4' energy: -41.927 flat angles C4'-P-C4' energy: -35.392 flat angles P-C4'-P energy: -25.348 tors. eta vs tors. theta energy: -27.631 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -798.661038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.661038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.242590 (E_RNA) where: Base-Base interactions energy: -543.612 where: short stacking energy: -230.545 Base-Backbone interact. energy: -3.392 local terms energy: -252.237912 where: bonds (distance) C4'-P energy: -41.970 bonds (distance) P-C4' energy: -48.810 flat angles C4'-P-C4' energy: -54.965 flat angles P-C4'-P energy: -30.585 tors. eta vs tors. theta energy: -75.908 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -684.811772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.811772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.245532 (E_RNA) where: Base-Base interactions energy: -441.410 where: short stacking energy: -234.749 Base-Backbone interact. energy: 1.004 local terms energy: -244.839383 where: bonds (distance) C4'-P energy: -55.826 bonds (distance) P-C4' energy: -50.427 flat angles C4'-P-C4' energy: -46.529 flat angles P-C4'-P energy: -26.211 tors. eta vs tors. theta energy: -65.846 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -608.815900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.815900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.189486 (E_RNA) where: Base-Base interactions energy: -389.120 where: short stacking energy: -190.160 Base-Backbone interact. energy: 0.286 local terms energy: -220.356093 where: bonds (distance) C4'-P energy: -41.922 bonds (distance) P-C4' energy: -42.491 flat angles C4'-P-C4' energy: -46.870 flat angles P-C4'-P energy: -37.757 tors. eta vs tors. theta energy: -51.315 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -548.248605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.248605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.124903 (E_RNA) where: Base-Base interactions energy: -344.229 where: short stacking energy: -183.003 Base-Backbone interact. energy: -0.837 local terms energy: -204.058751 where: bonds (distance) C4'-P energy: -34.271 bonds (distance) P-C4' energy: -43.854 flat angles C4'-P-C4' energy: -47.694 flat angles P-C4'-P energy: -40.398 tors. eta vs tors. theta energy: -37.841 Dist. restrs. and SS energy: 0.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -505.487444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.487444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.778613 (E_RNA) where: Base-Base interactions energy: -300.468 where: short stacking energy: -142.509 Base-Backbone interact. energy: -1.696 local terms energy: -204.614241 where: bonds (distance) C4'-P energy: -43.499 bonds (distance) P-C4' energy: -47.732 flat angles C4'-P-C4' energy: -44.230 flat angles P-C4'-P energy: -34.377 tors. eta vs tors. theta energy: -34.777 Dist. restrs. and SS energy: 1.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -533.551387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.551387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.053991 (E_RNA) where: Base-Base interactions energy: -335.958 where: short stacking energy: -165.991 Base-Backbone interact. energy: 1.588 local terms energy: -199.683965 where: bonds (distance) C4'-P energy: -40.491 bonds (distance) P-C4' energy: -42.939 flat angles C4'-P-C4' energy: -44.256 flat angles P-C4'-P energy: -20.742 tors. eta vs tors. theta energy: -51.256 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -482.688594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.688594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.668059 (E_RNA) where: Base-Base interactions energy: -288.361 where: short stacking energy: -149.396 Base-Backbone interact. energy: 0.420 local terms energy: -195.726566 where: bonds (distance) C4'-P energy: -43.712 bonds (distance) P-C4' energy: -43.666 flat angles C4'-P-C4' energy: -43.749 flat angles P-C4'-P energy: -28.305 tors. eta vs tors. theta energy: -36.295 Dist. restrs. and SS energy: 0.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -483.141965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.141965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.834422 (E_RNA) where: Base-Base interactions energy: -306.503 where: short stacking energy: -150.526 Base-Backbone interact. energy: 0.699 local terms energy: -178.030468 where: bonds (distance) C4'-P energy: -47.852 bonds (distance) P-C4' energy: -26.895 flat angles C4'-P-C4' energy: -44.330 flat angles P-C4'-P energy: -27.393 tors. eta vs tors. theta energy: -31.561 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -442.706135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.706135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.029967 (E_RNA) where: Base-Base interactions energy: -287.026 where: short stacking energy: -134.452 Base-Backbone interact. energy: -0.849 local terms energy: -155.154384 where: bonds (distance) C4'-P energy: -26.326 bonds (distance) P-C4' energy: -36.598 flat angles C4'-P-C4' energy: -37.538 flat angles P-C4'-P energy: -26.295 tors. eta vs tors. theta energy: -28.398 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -424.380563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.380563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.806253 (E_RNA) where: Base-Base interactions energy: -260.716 where: short stacking energy: -116.997 Base-Backbone interact. energy: -1.084 local terms energy: -164.006586 where: bonds (distance) C4'-P energy: -27.233 bonds (distance) P-C4' energy: -45.304 flat angles C4'-P-C4' energy: -39.660 flat angles P-C4'-P energy: -28.358 tors. eta vs tors. theta energy: -23.451 Dist. restrs. and SS energy: 1.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -785.557622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.557622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.111683 (E_RNA) where: Base-Base interactions energy: -525.561 where: short stacking energy: -215.377 Base-Backbone interact. energy: -3.113 local terms energy: -257.437470 where: bonds (distance) C4'-P energy: -50.475 bonds (distance) P-C4' energy: -45.550 flat angles C4'-P-C4' energy: -53.344 flat angles P-C4'-P energy: -35.580 tors. eta vs tors. theta energy: -72.488 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -649.128695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.128695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.213994 (E_RNA) where: Base-Base interactions energy: -415.811 where: short stacking energy: -220.903 Base-Backbone interact. energy: -0.735 local terms energy: -232.668577 where: bonds (distance) C4'-P energy: -42.361 bonds (distance) P-C4' energy: -45.016 flat angles C4'-P-C4' energy: -50.785 flat angles P-C4'-P energy: -27.964 tors. eta vs tors. theta energy: -66.542 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -588.139063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.139063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.541115 (E_RNA) where: Base-Base interactions energy: -362.843 where: short stacking energy: -185.187 Base-Backbone interact. energy: -0.259 local terms energy: -225.438288 where: bonds (distance) C4'-P energy: -38.938 bonds (distance) P-C4' energy: -41.940 flat angles C4'-P-C4' energy: -52.597 flat angles P-C4'-P energy: -35.084 tors. eta vs tors. theta energy: -56.879 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -560.688762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.688762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.441422 (E_RNA) where: Base-Base interactions energy: -352.265 where: short stacking energy: -188.064 Base-Backbone interact. energy: -0.262 local terms energy: -208.914225 where: bonds (distance) C4'-P energy: -41.150 bonds (distance) P-C4' energy: -37.027 flat angles C4'-P-C4' energy: -53.126 flat angles P-C4'-P energy: -26.174 tors. eta vs tors. theta energy: -51.438 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -500.221505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.221505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.796810 (E_RNA) where: Base-Base interactions energy: -313.569 where: short stacking energy: -141.668 Base-Backbone interact. energy: -0.683 local terms energy: -186.545026 where: bonds (distance) C4'-P energy: -42.802 bonds (distance) P-C4' energy: -44.318 flat angles C4'-P-C4' energy: -39.780 flat angles P-C4'-P energy: -31.989 tors. eta vs tors. theta energy: -27.656 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -525.120297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.120297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.738771 (E_RNA) where: Base-Base interactions energy: -335.680 where: short stacking energy: -174.177 Base-Backbone interact. energy: -0.582 local terms energy: -189.476530 where: bonds (distance) C4'-P energy: -25.090 bonds (distance) P-C4' energy: -42.260 flat angles C4'-P-C4' energy: -42.090 flat angles P-C4'-P energy: -34.576 tors. eta vs tors. theta energy: -45.460 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -500.245404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.245404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.824474 (E_RNA) where: Base-Base interactions energy: -315.466 where: short stacking energy: -152.214 Base-Backbone interact. energy: -0.172 local terms energy: -185.186000 where: bonds (distance) C4'-P energy: -34.256 bonds (distance) P-C4' energy: -45.417 flat angles C4'-P-C4' energy: -41.758 flat angles P-C4'-P energy: -31.080 tors. eta vs tors. theta energy: -32.675 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -455.831886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.831886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.539948 (E_RNA) where: Base-Base interactions energy: -279.861 where: short stacking energy: -128.152 Base-Backbone interact. energy: -2.350 local terms energy: -174.328308 where: bonds (distance) C4'-P energy: -41.319 bonds (distance) P-C4' energy: -47.170 flat angles C4'-P-C4' energy: -38.699 flat angles P-C4'-P energy: -28.826 tors. eta vs tors. theta energy: -18.314 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -457.822327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.822327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.330414 (E_RNA) where: Base-Base interactions energy: -271.931 where: short stacking energy: -137.345 Base-Backbone interact. energy: -0.687 local terms energy: -185.712290 where: bonds (distance) C4'-P energy: -32.560 bonds (distance) P-C4' energy: -44.489 flat angles C4'-P-C4' energy: -42.602 flat angles P-C4'-P energy: -29.506 tors. eta vs tors. theta energy: -36.556 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -402.179011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.179011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.135864 (E_RNA) where: Base-Base interactions energy: -255.163 where: short stacking energy: -127.572 Base-Backbone interact. energy: -0.638 local terms energy: -147.334946 where: bonds (distance) C4'-P energy: -40.586 bonds (distance) P-C4' energy: -35.806 flat angles C4'-P-C4' energy: -24.047 flat angles P-C4'-P energy: -23.840 tors. eta vs tors. theta energy: -23.056 Dist. restrs. and SS energy: 0.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -793.483929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.483929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.501342 (E_RNA) where: Base-Base interactions energy: -544.934 where: short stacking energy: -225.520 Base-Backbone interact. energy: -2.955 local terms energy: -246.612715 where: bonds (distance) C4'-P energy: -44.774 bonds (distance) P-C4' energy: -51.546 flat angles C4'-P-C4' energy: -48.481 flat angles P-C4'-P energy: -35.757 tors. eta vs tors. theta energy: -66.054 Dist. restrs. and SS energy: 1.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -641.537846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.537846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.846926 (E_RNA) where: Base-Base interactions energy: -406.470 where: short stacking energy: -212.805 Base-Backbone interact. energy: 0.941 local terms energy: -236.318150 where: bonds (distance) C4'-P energy: -40.384 bonds (distance) P-C4' energy: -48.296 flat angles C4'-P-C4' energy: -50.262 flat angles P-C4'-P energy: -39.380 tors. eta vs tors. theta energy: -57.997 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -576.589412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.589412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.785933 (E_RNA) where: Base-Base interactions energy: -350.803 where: short stacking energy: -177.488 Base-Backbone interact. energy: -0.138 local terms energy: -225.845007 where: bonds (distance) C4'-P energy: -50.468 bonds (distance) P-C4' energy: -47.867 flat angles C4'-P-C4' energy: -51.952 flat angles P-C4'-P energy: -28.133 tors. eta vs tors. theta energy: -47.425 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -557.054300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.054300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.145278 (E_RNA) where: Base-Base interactions energy: -352.292 where: short stacking energy: -167.888 Base-Backbone interact. energy: -0.057 local terms energy: -204.796097 where: bonds (distance) C4'-P energy: -42.066 bonds (distance) P-C4' energy: -47.798 flat angles C4'-P-C4' energy: -50.023 flat angles P-C4'-P energy: -20.603 tors. eta vs tors. theta energy: -44.307 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -532.423546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.423546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.506536 (E_RNA) where: Base-Base interactions energy: -326.539 where: short stacking energy: -159.511 Base-Backbone interact. energy: 0.726 local terms energy: -207.693538 where: bonds (distance) C4'-P energy: -39.848 bonds (distance) P-C4' energy: -39.845 flat angles C4'-P-C4' energy: -45.211 flat angles P-C4'-P energy: -36.126 tors. eta vs tors. theta energy: -46.663 Dist. restrs. and SS energy: 1.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -510.177428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.177428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.239155 (E_RNA) where: Base-Base interactions energy: -318.182 where: short stacking energy: -163.318 Base-Backbone interact. energy: -0.995 local terms energy: -191.062463 where: bonds (distance) C4'-P energy: -46.103 bonds (distance) P-C4' energy: -41.620 flat angles C4'-P-C4' energy: -35.830 flat angles P-C4'-P energy: -31.719 tors. eta vs tors. theta energy: -35.790 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -460.530111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.530111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.286532 (E_RNA) where: Base-Base interactions energy: -295.439 where: short stacking energy: -150.529 Base-Backbone interact. energy: -1.053 local terms energy: -164.794580 where: bonds (distance) C4'-P energy: -43.730 bonds (distance) P-C4' energy: -31.234 flat angles C4'-P-C4' energy: -34.180 flat angles P-C4'-P energy: -22.480 tors. eta vs tors. theta energy: -33.170 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -462.482865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.482865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.480080 (E_RNA) where: Base-Base interactions energy: -299.884 where: short stacking energy: -137.811 Base-Backbone interact. energy: -1.241 local terms energy: -162.355597 where: bonds (distance) C4'-P energy: -28.758 bonds (distance) P-C4' energy: -34.985 flat angles C4'-P-C4' energy: -41.586 flat angles P-C4'-P energy: -30.180 tors. eta vs tors. theta energy: -26.847 Dist. restrs. and SS energy: 0.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -419.328727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.328727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.030653 (E_RNA) where: Base-Base interactions energy: -266.986 where: short stacking energy: -128.944 Base-Backbone interact. energy: -0.170 local terms energy: -152.874753 where: bonds (distance) C4'-P energy: -33.725 bonds (distance) P-C4' energy: -34.762 flat angles C4'-P-C4' energy: -39.331 flat angles P-C4'-P energy: -19.450 tors. eta vs tors. theta energy: -25.607 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -460.324271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.324271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.148901 (E_RNA) where: Base-Base interactions energy: -302.661 where: short stacking energy: -138.698 Base-Backbone interact. energy: -0.199 local terms energy: -158.289618 where: bonds (distance) C4'-P energy: -39.601 bonds (distance) P-C4' energy: -45.588 flat angles C4'-P-C4' energy: -30.402 flat angles P-C4'-P energy: -18.777 tors. eta vs tors. theta energy: -23.922 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -769.400356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.400356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.800502 (E_RNA) where: Base-Base interactions energy: -524.145 where: short stacking energy: -212.770 Base-Backbone interact. energy: -2.447 local terms energy: -243.208320 where: bonds (distance) C4'-P energy: -47.508 bonds (distance) P-C4' energy: -42.274 flat angles C4'-P-C4' energy: -51.146 flat angles P-C4'-P energy: -35.872 tors. eta vs tors. theta energy: -66.408 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -623.403186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.403186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.964776 (E_RNA) where: Base-Base interactions energy: -395.628 where: short stacking energy: -199.400 Base-Backbone interact. energy: -0.318 local terms energy: -228.017936 where: bonds (distance) C4'-P energy: -50.297 bonds (distance) P-C4' energy: -45.928 flat angles C4'-P-C4' energy: -37.272 flat angles P-C4'-P energy: -34.714 tors. eta vs tors. theta energy: -59.807 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -561.343659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.343659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.171779 (E_RNA) where: Base-Base interactions energy: -363.776 where: short stacking energy: -166.960 Base-Backbone interact. energy: -0.703 local terms energy: -197.692466 where: bonds (distance) C4'-P energy: -35.415 bonds (distance) P-C4' energy: -40.004 flat angles C4'-P-C4' energy: -53.728 flat angles P-C4'-P energy: -28.548 tors. eta vs tors. theta energy: -39.997 Dist. restrs. and SS energy: 0.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -556.113546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.113546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.621046 (E_RNA) where: Base-Base interactions energy: -345.463 where: short stacking energy: -163.893 Base-Backbone interact. energy: 1.352 local terms energy: -212.510570 where: bonds (distance) C4'-P energy: -46.360 bonds (distance) P-C4' energy: -47.814 flat angles C4'-P-C4' energy: -50.675 flat angles P-C4'-P energy: -28.882 tors. eta vs tors. theta energy: -38.779 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -546.180930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.180930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.206552 (E_RNA) where: Base-Base interactions energy: -328.243 where: short stacking energy: -170.162 Base-Backbone interact. energy: -0.492 local terms energy: -217.472055 where: bonds (distance) C4'-P energy: -39.739 bonds (distance) P-C4' energy: -50.351 flat angles C4'-P-C4' energy: -50.031 flat angles P-C4'-P energy: -34.405 tors. eta vs tors. theta energy: -42.946 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -501.602271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.602271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.806476 (E_RNA) where: Base-Base interactions energy: -301.603 where: short stacking energy: -147.087 Base-Backbone interact. energy: -3.129 local terms energy: -197.073744 where: bonds (distance) C4'-P energy: -45.761 bonds (distance) P-C4' energy: -40.086 flat angles C4'-P-C4' energy: -49.627 flat angles P-C4'-P energy: -23.505 tors. eta vs tors. theta energy: -38.095 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -524.888249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.888249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.041077 (E_RNA) where: Base-Base interactions energy: -317.476 where: short stacking energy: -145.480 Base-Backbone interact. energy: 0.423 local terms energy: -209.988198 where: bonds (distance) C4'-P energy: -42.167 bonds (distance) P-C4' energy: -48.734 flat angles C4'-P-C4' energy: -50.846 flat angles P-C4'-P energy: -31.996 tors. eta vs tors. theta energy: -36.244 Dist. restrs. and SS energy: 2.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -442.324115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.324115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.790610 (E_RNA) where: Base-Base interactions energy: -271.719 where: short stacking energy: -138.419 Base-Backbone interact. energy: -1.468 local terms energy: -169.603390 where: bonds (distance) C4'-P energy: -45.618 bonds (distance) P-C4' energy: -33.435 flat angles C4'-P-C4' energy: -40.757 flat angles P-C4'-P energy: -17.981 tors. eta vs tors. theta energy: -31.813 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -433.201740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.201740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.039631 (E_RNA) where: Base-Base interactions energy: -281.952 where: short stacking energy: -120.625 Base-Backbone interact. energy: 3.510 local terms energy: -155.597498 where: bonds (distance) C4'-P energy: -21.423 bonds (distance) P-C4' energy: -47.108 flat angles C4'-P-C4' energy: -34.176 flat angles P-C4'-P energy: -24.659 tors. eta vs tors. theta energy: -28.231 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -411.446592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.446592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.717681 (E_RNA) where: Base-Base interactions energy: -258.231 where: short stacking energy: -112.579 Base-Backbone interact. energy: -0.470 local terms energy: -153.016910 where: bonds (distance) C4'-P energy: -22.260 bonds (distance) P-C4' energy: -48.359 flat angles C4'-P-C4' energy: -38.386 flat angles P-C4'-P energy: -22.964 tors. eta vs tors. theta energy: -21.047 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -770.988640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.988640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.519883 (E_RNA) where: Base-Base interactions energy: -526.386 where: short stacking energy: -220.566 Base-Backbone interact. energy: -1.711 local terms energy: -243.423343 where: bonds (distance) C4'-P energy: -43.340 bonds (distance) P-C4' energy: -39.866 flat angles C4'-P-C4' energy: -52.149 flat angles P-C4'-P energy: -36.487 tors. eta vs tors. theta energy: -71.581 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -645.554723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.554723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.877275 (E_RNA) where: Base-Base interactions energy: -409.557 where: short stacking energy: -213.543 Base-Backbone interact. energy: -0.601 local terms energy: -235.718674 where: bonds (distance) C4'-P energy: -46.940 bonds (distance) P-C4' energy: -48.406 flat angles C4'-P-C4' energy: -48.481 flat angles P-C4'-P energy: -35.567 tors. eta vs tors. theta energy: -56.325 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -568.665183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.665183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.815216 (E_RNA) where: Base-Base interactions energy: -355.144 where: short stacking energy: -182.666 Base-Backbone interact. energy: -0.157 local terms energy: -213.514413 where: bonds (distance) C4'-P energy: -41.845 bonds (distance) P-C4' energy: -53.046 flat angles C4'-P-C4' energy: -42.553 flat angles P-C4'-P energy: -32.118 tors. eta vs tors. theta energy: -43.952 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -544.031252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.031252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.375190 (E_RNA) where: Base-Base interactions energy: -331.360 where: short stacking energy: -162.589 Base-Backbone interact. energy: -1.016 local terms energy: -211.999398 where: bonds (distance) C4'-P energy: -42.724 bonds (distance) P-C4' energy: -49.676 flat angles C4'-P-C4' energy: -45.911 flat angles P-C4'-P energy: -29.333 tors. eta vs tors. theta energy: -44.356 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -530.028592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.028592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.528900 (E_RNA) where: Base-Base interactions energy: -327.289 where: short stacking energy: -150.674 Base-Backbone interact. energy: -0.145 local terms energy: -203.094468 where: bonds (distance) C4'-P energy: -38.975 bonds (distance) P-C4' energy: -48.418 flat angles C4'-P-C4' energy: -46.348 flat angles P-C4'-P energy: -31.545 tors. eta vs tors. theta energy: -37.809 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -497.339342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.339342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.070554 (E_RNA) where: Base-Base interactions energy: -299.721 where: short stacking energy: -149.336 Base-Backbone interact. energy: 0.412 local terms energy: -198.760953 where: bonds (distance) C4'-P energy: -42.731 bonds (distance) P-C4' energy: -46.517 flat angles C4'-P-C4' energy: -45.830 flat angles P-C4'-P energy: -27.266 tors. eta vs tors. theta energy: -36.416 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -515.413017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.413017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.810089 (E_RNA) where: Base-Base interactions energy: -318.291 where: short stacking energy: -160.911 Base-Backbone interact. energy: -1.312 local terms energy: -196.206492 where: bonds (distance) C4'-P energy: -36.222 bonds (distance) P-C4' energy: -40.764 flat angles C4'-P-C4' energy: -51.064 flat angles P-C4'-P energy: -28.844 tors. eta vs tors. theta energy: -39.312 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -484.324885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.324885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.990585 (E_RNA) where: Base-Base interactions energy: -304.267 where: short stacking energy: -135.317 Base-Backbone interact. energy: -1.254 local terms energy: -179.469739 where: bonds (distance) C4'-P energy: -42.993 bonds (distance) P-C4' energy: -43.722 flat angles C4'-P-C4' energy: -37.618 flat angles P-C4'-P energy: -24.527 tors. eta vs tors. theta energy: -30.611 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -478.226883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.226883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.661086 (E_RNA) where: Base-Base interactions energy: -297.179 where: short stacking energy: -138.363 Base-Backbone interact. energy: 3.803 local terms energy: -185.285127 where: bonds (distance) C4'-P energy: -36.296 bonds (distance) P-C4' energy: -38.456 flat angles C4'-P-C4' energy: -46.262 flat angles P-C4'-P energy: -26.823 tors. eta vs tors. theta energy: -37.448 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -416.690570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.690570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.960465 (E_RNA) where: Base-Base interactions energy: -249.098 where: short stacking energy: -109.679 Base-Backbone interact. energy: -0.657 local terms energy: -167.205389 where: bonds (distance) C4'-P energy: -33.751 bonds (distance) P-C4' energy: -43.969 flat angles C4'-P-C4' energy: -41.946 flat angles P-C4'-P energy: -26.130 tors. eta vs tors. theta energy: -21.410 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -781.038367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.038367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.183562 (E_RNA) where: Base-Base interactions energy: -526.880 where: short stacking energy: -229.871 Base-Backbone interact. energy: -4.921 local terms energy: -249.382831 where: bonds (distance) C4'-P energy: -43.381 bonds (distance) P-C4' energy: -49.309 flat angles C4'-P-C4' energy: -51.582 flat angles P-C4'-P energy: -35.357 tors. eta vs tors. theta energy: -69.754 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -650.170556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.170556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.218070 (E_RNA) where: Base-Base interactions energy: -400.070 where: short stacking energy: -202.167 Base-Backbone interact. energy: 0.194 local terms energy: -251.341944 where: bonds (distance) C4'-P energy: -48.353 bonds (distance) P-C4' energy: -49.404 flat angles C4'-P-C4' energy: -53.543 flat angles P-C4'-P energy: -38.028 tors. eta vs tors. theta energy: -62.014 Dist. restrs. and SS energy: 1.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -585.185749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.185749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.236751 (E_RNA) where: Base-Base interactions energy: -361.925 where: short stacking energy: -186.449 Base-Backbone interact. energy: 0.338 local terms energy: -223.649695 where: bonds (distance) C4'-P energy: -41.176 bonds (distance) P-C4' energy: -39.284 flat angles C4'-P-C4' energy: -49.698 flat angles P-C4'-P energy: -42.587 tors. eta vs tors. theta energy: -50.904 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -555.220648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.220648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.283938 (E_RNA) where: Base-Base interactions energy: -345.952 where: short stacking energy: -162.341 Base-Backbone interact. energy: -0.924 local terms energy: -208.408452 where: bonds (distance) C4'-P energy: -40.333 bonds (distance) P-C4' energy: -47.273 flat angles C4'-P-C4' energy: -51.591 flat angles P-C4'-P energy: -36.132 tors. eta vs tors. theta energy: -33.080 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -549.809082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.809082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.871727 (E_RNA) where: Base-Base interactions energy: -347.085 where: short stacking energy: -174.209 Base-Backbone interact. energy: 0.736 local terms energy: -203.523503 where: bonds (distance) C4'-P energy: -38.929 bonds (distance) P-C4' energy: -46.734 flat angles C4'-P-C4' energy: -47.869 flat angles P-C4'-P energy: -24.339 tors. eta vs tors. theta energy: -45.652 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -527.441391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.441391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.556313 (E_RNA) where: Base-Base interactions energy: -336.968 where: short stacking energy: -175.355 Base-Backbone interact. energy: -1.717 local terms energy: -188.871460 where: bonds (distance) C4'-P energy: -36.594 bonds (distance) P-C4' energy: -31.207 flat angles C4'-P-C4' energy: -40.863 flat angles P-C4'-P energy: -33.947 tors. eta vs tors. theta energy: -46.260 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -496.463052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.463052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.350741 (E_RNA) where: Base-Base interactions energy: -308.776 where: short stacking energy: -151.026 Base-Backbone interact. energy: -0.962 local terms energy: -187.612183 where: bonds (distance) C4'-P energy: -40.506 bonds (distance) P-C4' energy: -48.346 flat angles C4'-P-C4' energy: -36.622 flat angles P-C4'-P energy: -25.518 tors. eta vs tors. theta energy: -36.620 Dist. restrs. and SS energy: 0.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -469.579897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.579897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.736941 (E_RNA) where: Base-Base interactions energy: -296.296 where: short stacking energy: -132.762 Base-Backbone interact. energy: 3.144 local terms energy: -176.585316 where: bonds (distance) C4'-P energy: -40.748 bonds (distance) P-C4' energy: -42.685 flat angles C4'-P-C4' energy: -47.860 flat angles P-C4'-P energy: -16.929 tors. eta vs tors. theta energy: -28.363 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -462.490028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.490028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.929819 (E_RNA) where: Base-Base interactions energy: -289.318 where: short stacking energy: -147.202 Base-Backbone interact. energy: 0.070 local terms energy: -173.682317 where: bonds (distance) C4'-P energy: -33.209 bonds (distance) P-C4' energy: -35.196 flat angles C4'-P-C4' energy: -45.682 flat angles P-C4'-P energy: -21.847 tors. eta vs tors. theta energy: -37.748 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -421.601998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.601998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.806066 (E_RNA) where: Base-Base interactions energy: -262.463 where: short stacking energy: -116.736 Base-Backbone interact. energy: 1.487 local terms energy: -160.830383 where: bonds (distance) C4'-P energy: -41.628 bonds (distance) P-C4' energy: -33.650 flat angles C4'-P-C4' energy: -32.488 flat angles P-C4'-P energy: -33.020 tors. eta vs tors. theta energy: -20.044 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -782.104321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.104321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.853773 (E_RNA) where: Base-Base interactions energy: -524.122 where: short stacking energy: -234.144 Base-Backbone interact. energy: -6.210 local terms energy: -252.521712 where: bonds (distance) C4'-P energy: -45.945 bonds (distance) P-C4' energy: -50.080 flat angles C4'-P-C4' energy: -51.202 flat angles P-C4'-P energy: -34.433 tors. eta vs tors. theta energy: -70.862 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -657.116361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.116361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.046491 (E_RNA) where: Base-Base interactions energy: -415.266 where: short stacking energy: -224.728 Base-Backbone interact. energy: -0.092 local terms energy: -242.688292 where: bonds (distance) C4'-P energy: -38.399 bonds (distance) P-C4' energy: -49.031 flat angles C4'-P-C4' energy: -51.585 flat angles P-C4'-P energy: -36.222 tors. eta vs tors. theta energy: -67.452 Dist. restrs. and SS energy: 0.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -601.087181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.087181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.459076 (E_RNA) where: Base-Base interactions energy: -378.390 where: short stacking energy: -183.592 Base-Backbone interact. energy: -0.583 local terms energy: -223.486828 where: bonds (distance) C4'-P energy: -46.521 bonds (distance) P-C4' energy: -47.919 flat angles C4'-P-C4' energy: -42.029 flat angles P-C4'-P energy: -37.812 tors. eta vs tors. theta energy: -49.206 Dist. restrs. and SS energy: 1.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -563.838527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.838527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.729744 (E_RNA) where: Base-Base interactions energy: -339.378 where: short stacking energy: -182.254 Base-Backbone interact. energy: -0.179 local terms energy: -225.173225 where: bonds (distance) C4'-P energy: -39.868 bonds (distance) P-C4' energy: -48.390 flat angles C4'-P-C4' energy: -52.247 flat angles P-C4'-P energy: -36.397 tors. eta vs tors. theta energy: -48.272 Dist. restrs. and SS energy: 0.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -540.349897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.349897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.716710 (E_RNA) where: Base-Base interactions energy: -335.477 where: short stacking energy: -165.356 Base-Backbone interact. energy: 1.466 local terms energy: -206.705388 where: bonds (distance) C4'-P energy: -48.978 bonds (distance) P-C4' energy: -42.136 flat angles C4'-P-C4' energy: -48.719 flat angles P-C4'-P energy: -26.890 tors. eta vs tors. theta energy: -39.983 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -535.700736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.700736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.184040 (E_RNA) where: Base-Base interactions energy: -342.318 where: short stacking energy: -155.041 Base-Backbone interact. energy: -0.689 local terms energy: -194.177162 where: bonds (distance) C4'-P energy: -33.793 bonds (distance) P-C4' energy: -38.409 flat angles C4'-P-C4' energy: -46.111 flat angles P-C4'-P energy: -33.866 tors. eta vs tors. theta energy: -41.998 Dist. restrs. and SS energy: 1.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -497.784685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.784685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.219553 (E_RNA) where: Base-Base interactions energy: -313.429 where: short stacking energy: -145.653 Base-Backbone interact. energy: -0.333 local terms energy: -184.457719 where: bonds (distance) C4'-P energy: -42.814 bonds (distance) P-C4' energy: -41.567 flat angles C4'-P-C4' energy: -34.624 flat angles P-C4'-P energy: -30.503 tors. eta vs tors. theta energy: -34.950 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -447.883258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.883258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.226326 (E_RNA) where: Base-Base interactions energy: -271.894 where: short stacking energy: -120.719 Base-Backbone interact. energy: -0.981 local terms energy: -175.352015 where: bonds (distance) C4'-P energy: -42.987 bonds (distance) P-C4' energy: -34.409 flat angles C4'-P-C4' energy: -43.853 flat angles P-C4'-P energy: -31.185 tors. eta vs tors. theta energy: -22.918 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -428.769232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.769232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.051290 (E_RNA) where: Base-Base interactions energy: -259.891 where: short stacking energy: -122.964 Base-Backbone interact. energy: -0.731 local terms energy: -168.429534 where: bonds (distance) C4'-P energy: -35.317 bonds (distance) P-C4' energy: -36.489 flat angles C4'-P-C4' energy: -42.924 flat angles P-C4'-P energy: -31.366 tors. eta vs tors. theta energy: -22.333 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -437.474603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.474603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.344690 (E_RNA) where: Base-Base interactions energy: -270.263 where: short stacking energy: -125.425 Base-Backbone interact. energy: -1.692 local terms energy: -166.389465 where: bonds (distance) C4'-P energy: -47.414 bonds (distance) P-C4' energy: -39.241 flat angles C4'-P-C4' energy: -30.755 flat angles P-C4'-P energy: -24.373 tors. eta vs tors. theta energy: -24.607 Dist. restrs. and SS energy: 0.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -788.607526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.607526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.147384 (E_RNA) where: Base-Base interactions energy: -539.599 where: short stacking energy: -232.140 Base-Backbone interact. energy: -2.361 local terms energy: -247.187412 where: bonds (distance) C4'-P energy: -49.076 bonds (distance) P-C4' energy: -42.978 flat angles C4'-P-C4' energy: -48.516 flat angles P-C4'-P energy: -33.607 tors. eta vs tors. theta energy: -73.011 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -654.013013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.013013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.999488 (E_RNA) where: Base-Base interactions energy: -418.432 where: short stacking energy: -209.949 Base-Backbone interact. energy: -0.183 local terms energy: -236.384830 where: bonds (distance) C4'-P energy: -48.263 bonds (distance) P-C4' energy: -43.973 flat angles C4'-P-C4' energy: -49.813 flat angles P-C4'-P energy: -32.310 tors. eta vs tors. theta energy: -62.026 Dist. restrs. and SS energy: 0.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -599.694001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.694001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.555334 (E_RNA) where: Base-Base interactions energy: -371.015 where: short stacking energy: -175.968 Base-Backbone interact. energy: -0.063 local terms energy: -229.477272 where: bonds (distance) C4'-P energy: -47.658 bonds (distance) P-C4' energy: -47.688 flat angles C4'-P-C4' energy: -45.018 flat angles P-C4'-P energy: -36.026 tors. eta vs tors. theta energy: -53.087 Dist. restrs. and SS energy: 0.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -555.513584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.513584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.708069 (E_RNA) where: Base-Base interactions energy: -347.458 where: short stacking energy: -164.329 Base-Backbone interact. energy: -1.249 local terms energy: -207.001394 where: bonds (distance) C4'-P energy: -45.353 bonds (distance) P-C4' energy: -45.127 flat angles C4'-P-C4' energy: -47.246 flat angles P-C4'-P energy: -28.615 tors. eta vs tors. theta energy: -40.661 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -542.394403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.394403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.174265 (E_RNA) where: Base-Base interactions energy: -347.714 where: short stacking energy: -166.915 Base-Backbone interact. energy: -1.618 local terms energy: -193.842144 where: bonds (distance) C4'-P energy: -34.685 bonds (distance) P-C4' energy: -38.595 flat angles C4'-P-C4' energy: -46.044 flat angles P-C4'-P energy: -27.864 tors. eta vs tors. theta energy: -46.653 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -500.493578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.493578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.892474 (E_RNA) where: Base-Base interactions energy: -313.652 where: short stacking energy: -148.476 Base-Backbone interact. energy: -0.392 local terms energy: -186.848416 where: bonds (distance) C4'-P energy: -42.240 bonds (distance) P-C4' energy: -39.040 flat angles C4'-P-C4' energy: -46.524 flat angles P-C4'-P energy: -26.759 tors. eta vs tors. theta energy: -32.285 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -492.756414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.756414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.167606 (E_RNA) where: Base-Base interactions energy: -310.758 where: short stacking energy: -148.084 Base-Backbone interact. energy: 1.871 local terms energy: -184.280578 where: bonds (distance) C4'-P energy: -37.880 bonds (distance) P-C4' energy: -39.394 flat angles C4'-P-C4' energy: -46.282 flat angles P-C4'-P energy: -25.424 tors. eta vs tors. theta energy: -35.300 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -467.066942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.066942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.429058 (E_RNA) where: Base-Base interactions energy: -281.613 where: short stacking energy: -135.775 Base-Backbone interact. energy: 1.209 local terms energy: -187.024740 where: bonds (distance) C4'-P energy: -41.108 bonds (distance) P-C4' energy: -45.144 flat angles C4'-P-C4' energy: -40.008 flat angles P-C4'-P energy: -28.967 tors. eta vs tors. theta energy: -31.798 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -425.525792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.525792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.027017 (E_RNA) where: Base-Base interactions energy: -244.663 where: short stacking energy: -123.106 Base-Backbone interact. energy: -0.729 local terms energy: -180.634936 where: bonds (distance) C4'-P energy: -41.474 bonds (distance) P-C4' energy: -42.941 flat angles C4'-P-C4' energy: -43.255 flat angles P-C4'-P energy: -34.371 tors. eta vs tors. theta energy: -18.594 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -440.903050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.903050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.532599 (E_RNA) where: Base-Base interactions energy: -263.201 where: short stacking energy: -134.076 Base-Backbone interact. energy: -1.194 local terms energy: -177.138225 where: bonds (distance) C4'-P energy: -40.382 bonds (distance) P-C4' energy: -33.335 flat angles C4'-P-C4' energy: -34.942 flat angles P-C4'-P energy: -34.073 tors. eta vs tors. theta energy: -34.406 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -786.942250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.942250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.659013 (E_RNA) where: Base-Base interactions energy: -527.964 where: short stacking energy: -231.840 Base-Backbone interact. energy: -3.285 local terms energy: -256.410678 where: bonds (distance) C4'-P energy: -48.349 bonds (distance) P-C4' energy: -52.345 flat angles C4'-P-C4' energy: -50.983 flat angles P-C4'-P energy: -32.745 tors. eta vs tors. theta energy: -71.989 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -691.231939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.231939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.139787 (E_RNA) where: Base-Base interactions energy: -457.481 where: short stacking energy: -218.786 Base-Backbone interact. energy: 0.223 local terms energy: -234.881334 where: bonds (distance) C4'-P energy: -36.668 bonds (distance) P-C4' energy: -48.203 flat angles C4'-P-C4' energy: -48.662 flat angles P-C4'-P energy: -36.332 tors. eta vs tors. theta energy: -65.017 Dist. restrs. and SS energy: 0.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -592.085917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.085917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.564247 (E_RNA) where: Base-Base interactions energy: -347.769 where: short stacking energy: -185.947 Base-Backbone interact. energy: -0.562 local terms energy: -244.233401 where: bonds (distance) C4'-P energy: -50.822 bonds (distance) P-C4' energy: -50.480 flat angles C4'-P-C4' energy: -52.276 flat angles P-C4'-P energy: -34.775 tors. eta vs tors. theta energy: -55.881 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -597.560966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.560966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.602485 (E_RNA) where: Base-Base interactions energy: -382.879 where: short stacking energy: -193.595 Base-Backbone interact. energy: -0.787 local terms energy: -214.936611 where: bonds (distance) C4'-P energy: -41.174 bonds (distance) P-C4' energy: -43.688 flat angles C4'-P-C4' energy: -44.351 flat angles P-C4'-P energy: -34.828 tors. eta vs tors. theta energy: -50.896 Dist. restrs. and SS energy: 1.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -567.384749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.384749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.619217 (E_RNA) where: Base-Base interactions energy: -349.625 where: short stacking energy: -181.817 Base-Backbone interact. energy: -0.564 local terms energy: -218.429902 where: bonds (distance) C4'-P energy: -41.300 bonds (distance) P-C4' energy: -50.138 flat angles C4'-P-C4' energy: -46.672 flat angles P-C4'-P energy: -32.039 tors. eta vs tors. theta energy: -48.280 Dist. restrs. and SS energy: 1.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -505.316237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.316237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.796636 (E_RNA) where: Base-Base interactions energy: -318.275 where: short stacking energy: -153.207 Base-Backbone interact. energy: -1.143 local terms energy: -186.378406 where: bonds (distance) C4'-P energy: -40.768 bonds (distance) P-C4' energy: -35.467 flat angles C4'-P-C4' energy: -44.957 flat angles P-C4'-P energy: -24.326 tors. eta vs tors. theta energy: -40.860 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -485.154954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.154954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.929682 (E_RNA) where: Base-Base interactions energy: -296.111 where: short stacking energy: -151.046 Base-Backbone interact. energy: 0.474 local terms energy: -190.292384 where: bonds (distance) C4'-P energy: -32.347 bonds (distance) P-C4' energy: -43.003 flat angles C4'-P-C4' energy: -47.593 flat angles P-C4'-P energy: -29.989 tors. eta vs tors. theta energy: -37.359 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -468.034995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.034995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.440711 (E_RNA) where: Base-Base interactions energy: -278.100 where: short stacking energy: -123.521 Base-Backbone interact. energy: -0.202 local terms energy: -190.138046 where: bonds (distance) C4'-P energy: -45.851 bonds (distance) P-C4' energy: -41.250 flat angles C4'-P-C4' energy: -43.800 flat angles P-C4'-P energy: -32.447 tors. eta vs tors. theta energy: -26.790 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -433.602518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.602518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.036310 (E_RNA) where: Base-Base interactions energy: -277.913 where: short stacking energy: -124.359 Base-Backbone interact. energy: 0.662 local terms energy: -156.785103 where: bonds (distance) C4'-P energy: -37.053 bonds (distance) P-C4' energy: -34.153 flat angles C4'-P-C4' energy: -33.596 flat angles P-C4'-P energy: -24.040 tors. eta vs tors. theta energy: -27.943 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -407.416926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.416926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.286117 (E_RNA) where: Base-Base interactions energy: -253.013 where: short stacking energy: -110.981 Base-Backbone interact. energy: 0.577 local terms energy: -155.850250 where: bonds (distance) C4'-P energy: -38.890 bonds (distance) P-C4' energy: -45.067 flat angles C4'-P-C4' energy: -33.665 flat angles P-C4'-P energy: -26.192 tors. eta vs tors. theta energy: -12.036 Dist. restrs. and SS energy: 0.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -780.184801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.184801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.546625 (E_RNA) where: Base-Base interactions energy: -532.747 where: short stacking energy: -220.428 Base-Backbone interact. energy: -0.623 local terms energy: -247.177157 where: bonds (distance) C4'-P energy: -41.667 bonds (distance) P-C4' energy: -39.793 flat angles C4'-P-C4' energy: -49.725 flat angles P-C4'-P energy: -40.247 tors. eta vs tors. theta energy: -75.746 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -703.118656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.118656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.642299 (E_RNA) where: Base-Base interactions energy: -462.121 where: short stacking energy: -226.080 Base-Backbone interact. energy: 1.251 local terms energy: -242.772837 where: bonds (distance) C4'-P energy: -43.729 bonds (distance) P-C4' energy: -45.719 flat angles C4'-P-C4' energy: -53.524 flat angles P-C4'-P energy: -34.368 tors. eta vs tors. theta energy: -65.434 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -585.170180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.170180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.571684 (E_RNA) where: Base-Base interactions energy: -363.496 where: short stacking energy: -182.811 Base-Backbone interact. energy: -0.260 local terms energy: -221.815945 where: bonds (distance) C4'-P energy: -44.292 bonds (distance) P-C4' energy: -46.620 flat angles C4'-P-C4' energy: -53.039 flat angles P-C4'-P energy: -32.125 tors. eta vs tors. theta energy: -45.740 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -556.032351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.032351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.853679 (E_RNA) where: Base-Base interactions energy: -345.866 where: short stacking energy: -169.204 Base-Backbone interact. energy: -0.640 local terms energy: -210.348051 where: bonds (distance) C4'-P energy: -38.445 bonds (distance) P-C4' energy: -49.131 flat angles C4'-P-C4' energy: -42.445 flat angles P-C4'-P energy: -32.585 tors. eta vs tors. theta energy: -47.742 Dist. restrs. and SS energy: 0.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -556.707278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.707278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.546895 (E_RNA) where: Base-Base interactions energy: -358.427 where: short stacking energy: -163.584 Base-Backbone interact. energy: -0.346 local terms energy: -198.774679 where: bonds (distance) C4'-P energy: -38.223 bonds (distance) P-C4' energy: -46.488 flat angles C4'-P-C4' energy: -47.976 flat angles P-C4'-P energy: -19.917 tors. eta vs tors. theta energy: -46.171 Dist. restrs. and SS energy: 0.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -523.708908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.708908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.322658 (E_RNA) where: Base-Base interactions energy: -317.786 where: short stacking energy: -146.015 Base-Backbone interact. energy: -0.828 local terms energy: -205.708481 where: bonds (distance) C4'-P energy: -44.348 bonds (distance) P-C4' energy: -40.120 flat angles C4'-P-C4' energy: -42.825 flat angles P-C4'-P energy: -30.815 tors. eta vs tors. theta energy: -47.600 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -469.788761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.788761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.478290 (E_RNA) where: Base-Base interactions energy: -294.880 where: short stacking energy: -144.522 Base-Backbone interact. energy: 0.439 local terms energy: -176.037008 where: bonds (distance) C4'-P energy: -39.891 bonds (distance) P-C4' energy: -44.211 flat angles C4'-P-C4' energy: -38.441 flat angles P-C4'-P energy: -21.216 tors. eta vs tors. theta energy: -32.278 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -453.742597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.742597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.110021 (E_RNA) where: Base-Base interactions energy: -290.353 where: short stacking energy: -139.824 Base-Backbone interact. energy: 2.075 local terms energy: -165.832720 where: bonds (distance) C4'-P energy: -35.245 bonds (distance) P-C4' energy: -34.908 flat angles C4'-P-C4' energy: -36.135 flat angles P-C4'-P energy: -25.903 tors. eta vs tors. theta energy: -33.641 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -426.381412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.381412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.699074 (E_RNA) where: Base-Base interactions energy: -245.830 where: short stacking energy: -128.655 Base-Backbone interact. energy: 1.126 local terms energy: -181.994828 where: bonds (distance) C4'-P energy: -44.801 bonds (distance) P-C4' energy: -40.891 flat angles C4'-P-C4' energy: -37.085 flat angles P-C4'-P energy: -32.031 tors. eta vs tors. theta energy: -27.186 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -402.110129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.110129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.421246 (E_RNA) where: Base-Base interactions energy: -261.445 where: short stacking energy: -127.674 Base-Backbone interact. energy: 2.349 local terms energy: -143.325235 where: bonds (distance) C4'-P energy: -18.641 bonds (distance) P-C4' energy: -38.445 flat angles C4'-P-C4' energy: -38.788 flat angles P-C4'-P energy: -21.643 tors. eta vs tors. theta energy: -25.809 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -780.361947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.361947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.001647 (E_RNA) where: Base-Base interactions energy: -529.704 where: short stacking energy: -211.652 Base-Backbone interact. energy: -2.069 local terms energy: -249.229373 where: bonds (distance) C4'-P energy: -43.825 bonds (distance) P-C4' energy: -48.373 flat angles C4'-P-C4' energy: -47.619 flat angles P-C4'-P energy: -35.936 tors. eta vs tors. theta energy: -73.476 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -694.570480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.570480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.471162 (E_RNA) where: Base-Base interactions energy: -446.857 where: short stacking energy: -209.979 Base-Backbone interact. energy: -0.551 local terms energy: -248.063456 where: bonds (distance) C4'-P energy: -46.894 bonds (distance) P-C4' energy: -53.922 flat angles C4'-P-C4' energy: -48.303 flat angles P-C4'-P energy: -35.944 tors. eta vs tors. theta energy: -63.000 Dist. restrs. and SS energy: 0.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -602.222552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.222552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.971757 (E_RNA) where: Base-Base interactions energy: -370.296 where: short stacking energy: -194.043 Base-Backbone interact. energy: -0.130 local terms energy: -232.545702 where: bonds (distance) C4'-P energy: -50.843 bonds (distance) P-C4' energy: -41.442 flat angles C4'-P-C4' energy: -47.531 flat angles P-C4'-P energy: -33.631 tors. eta vs tors. theta energy: -59.099 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -594.916438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.916438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.113202 (E_RNA) where: Base-Base interactions energy: -383.343 where: short stacking energy: -181.797 Base-Backbone interact. energy: -0.517 local terms energy: -211.253189 where: bonds (distance) C4'-P energy: -48.378 bonds (distance) P-C4' energy: -37.309 flat angles C4'-P-C4' energy: -47.586 flat angles P-C4'-P energy: -28.856 tors. eta vs tors. theta energy: -49.125 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -513.908619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.908619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.846082 (E_RNA) where: Base-Base interactions energy: -312.354 where: short stacking energy: -161.831 Base-Backbone interact. energy: -0.324 local terms energy: -203.167815 where: bonds (distance) C4'-P energy: -47.982 bonds (distance) P-C4' energy: -39.895 flat angles C4'-P-C4' energy: -45.671 flat angles P-C4'-P energy: -30.921 tors. eta vs tors. theta energy: -38.699 Dist. restrs. and SS energy: 1.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -534.077672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.077672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.089103 (E_RNA) where: Base-Base interactions energy: -328.026 where: short stacking energy: -161.506 Base-Backbone interact. energy: -1.073 local terms energy: -204.989935 where: bonds (distance) C4'-P energy: -38.942 bonds (distance) P-C4' energy: -45.198 flat angles C4'-P-C4' energy: -44.930 flat angles P-C4'-P energy: -31.181 tors. eta vs tors. theta energy: -44.739 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -480.693584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.693584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.109540 (E_RNA) where: Base-Base interactions energy: -295.811 where: short stacking energy: -156.017 Base-Backbone interact. energy: -1.806 local terms energy: -183.492365 where: bonds (distance) C4'-P energy: -31.158 bonds (distance) P-C4' energy: -38.808 flat angles C4'-P-C4' energy: -48.648 flat angles P-C4'-P energy: -34.089 tors. eta vs tors. theta energy: -30.789 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -447.445830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.445830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.802586 (E_RNA) where: Base-Base interactions energy: -270.096 where: short stacking energy: -119.337 Base-Backbone interact. energy: 0.430 local terms energy: -178.136029 where: bonds (distance) C4'-P energy: -44.277 bonds (distance) P-C4' energy: -38.741 flat angles C4'-P-C4' energy: -46.362 flat angles P-C4'-P energy: -27.731 tors. eta vs tors. theta energy: -21.024 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -426.708868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.708868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.191579 (E_RNA) where: Base-Base interactions energy: -267.494 where: short stacking energy: -128.318 Base-Backbone interact. energy: -0.292 local terms energy: -161.405558 where: bonds (distance) C4'-P energy: -37.414 bonds (distance) P-C4' energy: -39.979 flat angles C4'-P-C4' energy: -39.663 flat angles P-C4'-P energy: -18.161 tors. eta vs tors. theta energy: -26.188 Dist. restrs. and SS energy: 2.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -417.861672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.861672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.169815 (E_RNA) where: Base-Base interactions energy: -261.756 where: short stacking energy: -122.078 Base-Backbone interact. energy: -0.636 local terms energy: -155.778621 where: bonds (distance) C4'-P energy: -37.727 bonds (distance) P-C4' energy: -38.112 flat angles C4'-P-C4' energy: -34.136 flat angles P-C4'-P energy: -23.457 tors. eta vs tors. theta energy: -22.348 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -783.872623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.872623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.462766 (E_RNA) where: Base-Base interactions energy: -528.702 where: short stacking energy: -220.207 Base-Backbone interact. energy: -2.015 local terms energy: -253.745268 where: bonds (distance) C4'-P energy: -44.330 bonds (distance) P-C4' energy: -47.004 flat angles C4'-P-C4' energy: -55.549 flat angles P-C4'-P energy: -35.363 tors. eta vs tors. theta energy: -71.499 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -651.740104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.740104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.069161 (E_RNA) where: Base-Base interactions energy: -415.221 where: short stacking energy: -212.179 Base-Backbone interact. energy: -0.210 local terms energy: -236.638346 where: bonds (distance) C4'-P energy: -41.815 bonds (distance) P-C4' energy: -41.194 flat angles C4'-P-C4' energy: -50.283 flat angles P-C4'-P energy: -37.945 tors. eta vs tors. theta energy: -65.401 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -613.575346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.575346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.040862 (E_RNA) where: Base-Base interactions energy: -395.960 where: short stacking energy: -209.974 Base-Backbone interact. energy: -1.453 local terms energy: -216.627445 where: bonds (distance) C4'-P energy: -34.408 bonds (distance) P-C4' energy: -42.488 flat angles C4'-P-C4' energy: -44.432 flat angles P-C4'-P energy: -37.730 tors. eta vs tors. theta energy: -57.569 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -565.281414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.281414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.012701 (E_RNA) where: Base-Base interactions energy: -330.825 where: short stacking energy: -163.250 Base-Backbone interact. energy: 0.679 local terms energy: -235.866093 where: bonds (distance) C4'-P energy: -52.078 bonds (distance) P-C4' energy: -43.438 flat angles C4'-P-C4' energy: -49.951 flat angles P-C4'-P energy: -40.474 tors. eta vs tors. theta energy: -49.925 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -500.567443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.567443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.938638 (E_RNA) where: Base-Base interactions energy: -302.596 where: short stacking energy: -145.051 Base-Backbone interact. energy: -0.291 local terms energy: -198.052071 where: bonds (distance) C4'-P energy: -49.398 bonds (distance) P-C4' energy: -44.720 flat angles C4'-P-C4' energy: -42.433 flat angles P-C4'-P energy: -24.710 tors. eta vs tors. theta energy: -36.791 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -491.750602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.750602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.162683 (E_RNA) where: Base-Base interactions energy: -305.733 where: short stacking energy: -145.827 Base-Backbone interact. energy: -1.566 local terms energy: -184.864139 where: bonds (distance) C4'-P energy: -36.747 bonds (distance) P-C4' energy: -49.943 flat angles C4'-P-C4' energy: -37.133 flat angles P-C4'-P energy: -31.518 tors. eta vs tors. theta energy: -29.523 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -507.552744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.552744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.873558 (E_RNA) where: Base-Base interactions energy: -307.697 where: short stacking energy: -141.376 Base-Backbone interact. energy: -0.804 local terms energy: -199.372024 where: bonds (distance) C4'-P energy: -51.188 bonds (distance) P-C4' energy: -39.792 flat angles C4'-P-C4' energy: -45.137 flat angles P-C4'-P energy: -28.086 tors. eta vs tors. theta energy: -35.168 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -442.684770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.684770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.332133 (E_RNA) where: Base-Base interactions energy: -273.455 where: short stacking energy: -126.757 Base-Backbone interact. energy: 2.151 local terms energy: -172.028124 where: bonds (distance) C4'-P energy: -35.396 bonds (distance) P-C4' energy: -47.109 flat angles C4'-P-C4' energy: -41.434 flat angles P-C4'-P energy: -20.338 tors. eta vs tors. theta energy: -27.751 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -437.203261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.203261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.822659 (E_RNA) where: Base-Base interactions energy: -272.546 where: short stacking energy: -122.131 Base-Backbone interact. energy: -0.862 local terms energy: -164.414784 where: bonds (distance) C4'-P energy: -37.811 bonds (distance) P-C4' energy: -33.767 flat angles C4'-P-C4' energy: -42.487 flat angles P-C4'-P energy: -27.526 tors. eta vs tors. theta energy: -22.825 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -428.347244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.347244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.615642 (E_RNA) where: Base-Base interactions energy: -264.831 where: short stacking energy: -118.860 Base-Backbone interact. energy: -0.283 local terms energy: -163.502484 where: bonds (distance) C4'-P energy: -36.902 bonds (distance) P-C4' energy: -41.950 flat angles C4'-P-C4' energy: -37.449 flat angles P-C4'-P energy: -26.851 tors. eta vs tors. theta energy: -20.351 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -776.172163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.172163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.663724 (E_RNA) where: Base-Base interactions energy: -534.320 where: short stacking energy: -228.952 Base-Backbone interact. energy: -2.493 local terms energy: -239.850493 where: bonds (distance) C4'-P energy: -42.836 bonds (distance) P-C4' energy: -44.164 flat angles C4'-P-C4' energy: -48.229 flat angles P-C4'-P energy: -34.196 tors. eta vs tors. theta energy: -70.425 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -671.746613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.746613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.715715 (E_RNA) where: Base-Base interactions energy: -429.956 where: short stacking energy: -211.543 Base-Backbone interact. energy: -1.048 local terms energy: -241.711902 where: bonds (distance) C4'-P energy: -45.087 bonds (distance) P-C4' energy: -46.295 flat angles C4'-P-C4' energy: -53.587 flat angles P-C4'-P energy: -34.661 tors. eta vs tors. theta energy: -62.083 Dist. restrs. and SS energy: 0.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -611.590267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.590267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.004584 (E_RNA) where: Base-Base interactions energy: -385.215 where: short stacking energy: -190.812 Base-Backbone interact. energy: -0.823 local terms energy: -225.966818 where: bonds (distance) C4'-P energy: -41.189 bonds (distance) P-C4' energy: -46.788 flat angles C4'-P-C4' energy: -46.870 flat angles P-C4'-P energy: -33.620 tors. eta vs tors. theta energy: -57.501 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -590.411431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.411431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.787361 (E_RNA) where: Base-Base interactions energy: -371.663 where: short stacking energy: -183.650 Base-Backbone interact. energy: -0.776 local terms energy: -219.348992 where: bonds (distance) C4'-P energy: -44.501 bonds (distance) P-C4' energy: -48.330 flat angles C4'-P-C4' energy: -43.531 flat angles P-C4'-P energy: -29.153 tors. eta vs tors. theta energy: -53.833 Dist. restrs. and SS energy: 1.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -561.688536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.688536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.615133 (E_RNA) where: Base-Base interactions energy: -351.635 where: short stacking energy: -162.485 Base-Backbone interact. energy: -0.056 local terms energy: -211.923757 where: bonds (distance) C4'-P energy: -37.682 bonds (distance) P-C4' energy: -51.495 flat angles C4'-P-C4' energy: -49.100 flat angles P-C4'-P energy: -35.710 tors. eta vs tors. theta energy: -37.938 Dist. restrs. and SS energy: 1.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -543.518081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.518081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.758827 (E_RNA) where: Base-Base interactions energy: -344.689 where: short stacking energy: -170.756 Base-Backbone interact. energy: 1.380 local terms energy: -200.450084 where: bonds (distance) C4'-P energy: -48.907 bonds (distance) P-C4' energy: -43.763 flat angles C4'-P-C4' energy: -43.701 flat angles P-C4'-P energy: -27.565 tors. eta vs tors. theta energy: -36.514 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -462.305124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.305124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.464123 (E_RNA) where: Base-Base interactions energy: -291.390 where: short stacking energy: -137.936 Base-Backbone interact. energy: -0.316 local terms energy: -170.758646 where: bonds (distance) C4'-P energy: -43.701 bonds (distance) P-C4' energy: -26.227 flat angles C4'-P-C4' energy: -44.104 flat angles P-C4'-P energy: -28.114 tors. eta vs tors. theta energy: -28.613 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -484.666447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.666447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.262035 (E_RNA) where: Base-Base interactions energy: -311.661 where: short stacking energy: -140.004 Base-Backbone interact. energy: -0.372 local terms energy: -173.229251 where: bonds (distance) C4'-P energy: -34.385 bonds (distance) P-C4' energy: -38.004 flat angles C4'-P-C4' energy: -46.922 flat angles P-C4'-P energy: -24.222 tors. eta vs tors. theta energy: -29.696 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -440.788473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.788473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.523739 (E_RNA) where: Base-Base interactions energy: -271.376 where: short stacking energy: -132.796 Base-Backbone interact. energy: -0.692 local terms energy: -169.456005 where: bonds (distance) C4'-P energy: -36.610 bonds (distance) P-C4' energy: -32.860 flat angles C4'-P-C4' energy: -42.109 flat angles P-C4'-P energy: -27.874 tors. eta vs tors. theta energy: -30.002 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -469.587944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.587944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.256661 (E_RNA) where: Base-Base interactions energy: -285.164 where: short stacking energy: -140.404 Base-Backbone interact. energy: -0.542 local terms energy: -184.550480 where: bonds (distance) C4'-P energy: -44.982 bonds (distance) P-C4' energy: -37.242 flat angles C4'-P-C4' energy: -41.735 flat angles P-C4'-P energy: -19.703 tors. eta vs tors. theta energy: -40.889 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -792.073158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.073158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.183099 (E_RNA) where: Base-Base interactions energy: -537.152 where: short stacking energy: -230.502 Base-Backbone interact. energy: -2.655 local terms energy: -252.375933 where: bonds (distance) C4'-P energy: -47.110 bonds (distance) P-C4' energy: -44.732 flat angles C4'-P-C4' energy: -56.537 flat angles P-C4'-P energy: -34.213 tors. eta vs tors. theta energy: -69.783 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -629.493780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.493780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.087192 (E_RNA) where: Base-Base interactions energy: -391.004 where: short stacking energy: -202.179 Base-Backbone interact. energy: 0.014 local terms energy: -239.096372 where: bonds (distance) C4'-P energy: -44.975 bonds (distance) P-C4' energy: -48.820 flat angles C4'-P-C4' energy: -46.920 flat angles P-C4'-P energy: -39.447 tors. eta vs tors. theta energy: -58.935 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -643.917658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.917658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.091252 (E_RNA) where: Base-Base interactions energy: -419.630 where: short stacking energy: -206.093 Base-Backbone interact. energy: -0.746 local terms energy: -225.715178 where: bonds (distance) C4'-P energy: -40.503 bonds (distance) P-C4' energy: -46.052 flat angles C4'-P-C4' energy: -48.552 flat angles P-C4'-P energy: -34.075 tors. eta vs tors. theta energy: -56.534 Dist. restrs. and SS energy: 2.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -554.013913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.013913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.461132 (E_RNA) where: Base-Base interactions energy: -342.739 where: short stacking energy: -171.270 Base-Backbone interact. energy: -1.785 local terms energy: -209.937595 where: bonds (distance) C4'-P energy: -45.447 bonds (distance) P-C4' energy: -41.237 flat angles C4'-P-C4' energy: -45.785 flat angles P-C4'-P energy: -31.026 tors. eta vs tors. theta energy: -46.442 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -573.742234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.742234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.098917 (E_RNA) where: Base-Base interactions energy: -364.616 where: short stacking energy: -172.803 Base-Backbone interact. energy: -0.717 local terms energy: -208.765577 where: bonds (distance) C4'-P energy: -49.820 bonds (distance) P-C4' energy: -41.326 flat angles C4'-P-C4' energy: -43.061 flat angles P-C4'-P energy: -26.653 tors. eta vs tors. theta energy: -47.905 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -513.947225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.947225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.285888 (E_RNA) where: Base-Base interactions energy: -316.197 where: short stacking energy: -151.895 Base-Backbone interact. energy: -0.270 local terms energy: -197.819224 where: bonds (distance) C4'-P energy: -43.501 bonds (distance) P-C4' energy: -41.654 flat angles C4'-P-C4' energy: -47.750 flat angles P-C4'-P energy: -32.880 tors. eta vs tors. theta energy: -32.034 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -493.275136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.275136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.699138 (E_RNA) where: Base-Base interactions energy: -314.815 where: short stacking energy: -147.546 Base-Backbone interact. energy: -0.064 local terms energy: -178.819561 where: bonds (distance) C4'-P energy: -34.222 bonds (distance) P-C4' energy: -40.112 flat angles C4'-P-C4' energy: -41.553 flat angles P-C4'-P energy: -29.201 tors. eta vs tors. theta energy: -33.732 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -463.140950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.140950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.355723 (E_RNA) where: Base-Base interactions energy: -285.552 where: short stacking energy: -138.140 Base-Backbone interact. energy: -0.159 local terms energy: -177.644603 where: bonds (distance) C4'-P energy: -35.100 bonds (distance) P-C4' energy: -45.155 flat angles C4'-P-C4' energy: -40.269 flat angles P-C4'-P energy: -27.131 tors. eta vs tors. theta energy: -29.989 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -425.867520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.867520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.218260 (E_RNA) where: Base-Base interactions energy: -267.849 where: short stacking energy: -116.055 Base-Backbone interact. energy: -0.519 local terms energy: -157.850484 where: bonds (distance) C4'-P energy: -39.408 bonds (distance) P-C4' energy: -42.114 flat angles C4'-P-C4' energy: -38.196 flat angles P-C4'-P energy: -17.232 tors. eta vs tors. theta energy: -20.900 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -427.748262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.748262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.019368 (E_RNA) where: Base-Base interactions energy: -273.656 where: short stacking energy: -130.127 Base-Backbone interact. energy: 0.400 local terms energy: -154.763143 where: bonds (distance) C4'-P energy: -30.798 bonds (distance) P-C4' energy: -45.705 flat angles C4'-P-C4' energy: -34.930 flat angles P-C4'-P energy: -20.081 tors. eta vs tors. theta energy: -23.249 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -774.941023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.941023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.339615 (E_RNA) where: Base-Base interactions energy: -516.237 where: short stacking energy: -214.508 Base-Backbone interact. energy: -1.585 local terms energy: -257.518014 where: bonds (distance) C4'-P energy: -49.698 bonds (distance) P-C4' energy: -41.649 flat angles C4'-P-C4' energy: -57.003 flat angles P-C4'-P energy: -39.663 tors. eta vs tors. theta energy: -69.504 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -624.566138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.566138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.613148 (E_RNA) where: Base-Base interactions energy: -390.753 where: short stacking energy: -204.275 Base-Backbone interact. energy: -1.378 local terms energy: -233.481999 where: bonds (distance) C4'-P energy: -44.712 bonds (distance) P-C4' energy: -44.765 flat angles C4'-P-C4' energy: -48.258 flat angles P-C4'-P energy: -36.091 tors. eta vs tors. theta energy: -59.656 Dist. restrs. and SS energy: 1.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -616.736362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.736362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.664228 (E_RNA) where: Base-Base interactions energy: -392.704 where: short stacking energy: -188.492 Base-Backbone interact. energy: -0.170 local terms energy: -224.789720 where: bonds (distance) C4'-P energy: -43.383 bonds (distance) P-C4' energy: -48.127 flat angles C4'-P-C4' energy: -48.552 flat angles P-C4'-P energy: -34.640 tors. eta vs tors. theta energy: -50.087 Dist. restrs. and SS energy: 0.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -582.679285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.679285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.325902 (E_RNA) where: Base-Base interactions energy: -356.015 where: short stacking energy: -184.540 Base-Backbone interact. energy: -0.706 local terms energy: -226.604684 where: bonds (distance) C4'-P energy: -40.452 bonds (distance) P-C4' energy: -52.611 flat angles C4'-P-C4' energy: -42.285 flat angles P-C4'-P energy: -36.740 tors. eta vs tors. theta energy: -54.516 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -530.219761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.219761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.417342 (E_RNA) where: Base-Base interactions energy: -330.579 where: short stacking energy: -171.777 Base-Backbone interact. energy: -0.422 local terms energy: -200.416719 where: bonds (distance) C4'-P energy: -36.709 bonds (distance) P-C4' energy: -42.913 flat angles C4'-P-C4' energy: -48.589 flat angles P-C4'-P energy: -28.345 tors. eta vs tors. theta energy: -43.860 Dist. restrs. and SS energy: 1.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -509.526738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.526738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.700093 (E_RNA) where: Base-Base interactions energy: -315.415 where: short stacking energy: -161.477 Base-Backbone interact. energy: -0.743 local terms energy: -193.541473 where: bonds (distance) C4'-P energy: -43.105 bonds (distance) P-C4' energy: -32.111 flat angles C4'-P-C4' energy: -42.222 flat angles P-C4'-P energy: -30.549 tors. eta vs tors. theta energy: -45.555 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -495.542743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.542743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.398147 (E_RNA) where: Base-Base interactions energy: -311.988 where: short stacking energy: -140.975 Base-Backbone interact. energy: -0.599 local terms energy: -183.811840 where: bonds (distance) C4'-P energy: -39.003 bonds (distance) P-C4' energy: -40.519 flat angles C4'-P-C4' energy: -42.883 flat angles P-C4'-P energy: -24.734 tors. eta vs tors. theta energy: -36.674 Dist. restrs. and SS energy: 0.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -446.349604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.349604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.698064 (E_RNA) where: Base-Base interactions energy: -265.771 where: short stacking energy: -124.591 Base-Backbone interact. energy: -0.265 local terms energy: -181.662088 where: bonds (distance) C4'-P energy: -41.275 bonds (distance) P-C4' energy: -39.416 flat angles C4'-P-C4' energy: -40.759 flat angles P-C4'-P energy: -25.703 tors. eta vs tors. theta energy: -34.509 Dist. restrs. and SS energy: 1.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -429.099628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.099628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.801569 (E_RNA) where: Base-Base interactions energy: -253.390 where: short stacking energy: -109.895 Base-Backbone interact. energy: -0.940 local terms energy: -175.471278 where: bonds (distance) C4'-P energy: -42.870 bonds (distance) P-C4' energy: -48.134 flat angles C4'-P-C4' energy: -36.643 flat angles P-C4'-P energy: -29.258 tors. eta vs tors. theta energy: -18.567 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -423.517435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.517435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.839200 (E_RNA) where: Base-Base interactions energy: -257.210 where: short stacking energy: -134.366 Base-Backbone interact. energy: -0.282 local terms energy: -166.347778 where: bonds (distance) C4'-P energy: -40.670 bonds (distance) P-C4' energy: -40.256 flat angles C4'-P-C4' energy: -30.362 flat angles P-C4'-P energy: -25.538 tors. eta vs tors. theta energy: -29.521 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -754.610379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.610379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.380522 (E_RNA) where: Base-Base interactions energy: -502.878 where: short stacking energy: -219.428 Base-Backbone interact. energy: -0.427 local terms energy: -252.074908 where: bonds (distance) C4'-P energy: -46.618 bonds (distance) P-C4' energy: -50.149 flat angles C4'-P-C4' energy: -51.135 flat angles P-C4'-P energy: -43.076 tors. eta vs tors. theta energy: -61.096 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -638.746546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.746546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.918230 (E_RNA) where: Base-Base interactions energy: -407.841 where: short stacking energy: -199.870 Base-Backbone interact. energy: 0.812 local terms energy: -232.889052 where: bonds (distance) C4'-P energy: -46.775 bonds (distance) P-C4' energy: -46.728 flat angles C4'-P-C4' energy: -51.763 flat angles P-C4'-P energy: -33.197 tors. eta vs tors. theta energy: -54.425 Dist. restrs. and SS energy: 1.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -627.847494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.847494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.258165 (E_RNA) where: Base-Base interactions energy: -390.489 where: short stacking energy: -210.581 Base-Backbone interact. energy: -0.551 local terms energy: -237.218498 where: bonds (distance) C4'-P energy: -39.240 bonds (distance) P-C4' energy: -43.803 flat angles C4'-P-C4' energy: -45.543 flat angles P-C4'-P energy: -41.324 tors. eta vs tors. theta energy: -67.307 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -565.199710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.199710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.754890 (E_RNA) where: Base-Base interactions energy: -347.253 where: short stacking energy: -165.841 Base-Backbone interact. energy: -2.356 local terms energy: -216.146263 where: bonds (distance) C4'-P energy: -42.336 bonds (distance) P-C4' energy: -46.570 flat angles C4'-P-C4' energy: -44.537 flat angles P-C4'-P energy: -35.155 tors. eta vs tors. theta energy: -47.548 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -571.214774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.214774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.408109 (E_RNA) where: Base-Base interactions energy: -354.295 where: short stacking energy: -178.937 Base-Backbone interact. energy: -0.543 local terms energy: -216.570237 where: bonds (distance) C4'-P energy: -38.219 bonds (distance) P-C4' energy: -49.225 flat angles C4'-P-C4' energy: -47.851 flat angles P-C4'-P energy: -32.216 tors. eta vs tors. theta energy: -49.060 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -486.666324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.666324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.933363 (E_RNA) where: Base-Base interactions energy: -293.914 where: short stacking energy: -134.047 Base-Backbone interact. energy: -0.420 local terms energy: -192.599491 where: bonds (distance) C4'-P energy: -40.333 bonds (distance) P-C4' energy: -41.088 flat angles C4'-P-C4' energy: -47.190 flat angles P-C4'-P energy: -33.640 tors. eta vs tors. theta energy: -30.349 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -485.055209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.055209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.684296 (E_RNA) where: Base-Base interactions energy: -301.715 where: short stacking energy: -148.546 Base-Backbone interact. energy: 2.677 local terms energy: -187.645989 where: bonds (distance) C4'-P energy: -40.636 bonds (distance) P-C4' energy: -44.482 flat angles C4'-P-C4' energy: -44.706 flat angles P-C4'-P energy: -23.573 tors. eta vs tors. theta energy: -34.249 Dist. restrs. and SS energy: 1.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -463.621982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.621982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.946925 (E_RNA) where: Base-Base interactions energy: -282.023 where: short stacking energy: -136.200 Base-Backbone interact. energy: -0.416 local terms energy: -181.507314 where: bonds (distance) C4'-P energy: -39.213 bonds (distance) P-C4' energy: -46.519 flat angles C4'-P-C4' energy: -42.616 flat angles P-C4'-P energy: -17.645 tors. eta vs tors. theta energy: -35.513 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -416.096465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.096465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.215020 (E_RNA) where: Base-Base interactions energy: -257.966 where: short stacking energy: -111.282 Base-Backbone interact. energy: -0.030 local terms energy: -159.218188 where: bonds (distance) C4'-P energy: -37.349 bonds (distance) P-C4' energy: -40.431 flat angles C4'-P-C4' energy: -39.646 flat angles P-C4'-P energy: -22.173 tors. eta vs tors. theta energy: -19.619 Dist. restrs. and SS energy: 1.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -411.961902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.961902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.291450 (E_RNA) where: Base-Base interactions energy: -259.662 where: short stacking energy: -114.814 Base-Backbone interact. energy: 2.390 local terms energy: -156.019450 where: bonds (distance) C4'-P energy: -36.155 bonds (distance) P-C4' energy: -34.004 flat angles C4'-P-C4' energy: -37.368 flat angles P-C4'-P energy: -23.226 tors. eta vs tors. theta energy: -25.265 Dist. restrs. and SS energy: 1.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -769.381742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.381742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.941788 (E_RNA) where: Base-Base interactions energy: -522.337 where: short stacking energy: -219.146 Base-Backbone interact. energy: -3.022 local terms energy: -244.582907 where: bonds (distance) C4'-P energy: -45.741 bonds (distance) P-C4' energy: -36.860 flat angles C4'-P-C4' energy: -57.476 flat angles P-C4'-P energy: -39.788 tors. eta vs tors. theta energy: -64.718 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -633.046002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.046002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.504057 (E_RNA) where: Base-Base interactions energy: -410.702 where: short stacking energy: -184.178 Base-Backbone interact. energy: -0.388 local terms energy: -222.413536 where: bonds (distance) C4'-P energy: -44.136 bonds (distance) P-C4' energy: -42.207 flat angles C4'-P-C4' energy: -51.369 flat angles P-C4'-P energy: -33.290 tors. eta vs tors. theta energy: -51.412 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -597.784583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.784583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.383556 (E_RNA) where: Base-Base interactions energy: -378.292 where: short stacking energy: -182.019 Base-Backbone interact. energy: -0.720 local terms energy: -219.371151 where: bonds (distance) C4'-P energy: -39.071 bonds (distance) P-C4' energy: -46.629 flat angles C4'-P-C4' energy: -44.626 flat angles P-C4'-P energy: -35.322 tors. eta vs tors. theta energy: -53.723 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -555.347922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.347922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.247732 (E_RNA) where: Base-Base interactions energy: -345.566 where: short stacking energy: -165.733 Base-Backbone interact. energy: -1.547 local terms energy: -209.134734 where: bonds (distance) C4'-P energy: -42.058 bonds (distance) P-C4' energy: -42.573 flat angles C4'-P-C4' energy: -53.310 flat angles P-C4'-P energy: -27.185 tors. eta vs tors. theta energy: -44.009 Dist. restrs. and SS energy: 0.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -548.524348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.524348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.720744 (E_RNA) where: Base-Base interactions energy: -337.813 where: short stacking energy: -161.873 Base-Backbone interact. energy: -0.455 local terms energy: -210.452674 where: bonds (distance) C4'-P energy: -42.186 bonds (distance) P-C4' energy: -42.832 flat angles C4'-P-C4' energy: -50.088 flat angles P-C4'-P energy: -34.162 tors. eta vs tors. theta energy: -41.184 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -499.441154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.441154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.324862 (E_RNA) where: Base-Base interactions energy: -309.758 where: short stacking energy: -163.191 Base-Backbone interact. energy: -0.354 local terms energy: -190.213703 where: bonds (distance) C4'-P energy: -34.004 bonds (distance) P-C4' energy: -39.533 flat angles C4'-P-C4' energy: -43.975 flat angles P-C4'-P energy: -32.929 tors. eta vs tors. theta energy: -39.772 Dist. restrs. and SS energy: 0.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -496.489948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.489948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.858828 (E_RNA) where: Base-Base interactions energy: -318.008 where: short stacking energy: -158.974 Base-Backbone interact. energy: -1.215 local terms energy: -177.635800 where: bonds (distance) C4'-P energy: -37.881 bonds (distance) P-C4' energy: -31.336 flat angles C4'-P-C4' energy: -36.585 flat angles P-C4'-P energy: -34.438 tors. eta vs tors. theta energy: -37.396 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -483.335915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.335915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.320012 (E_RNA) where: Base-Base interactions energy: -310.795 where: short stacking energy: -146.524 Base-Backbone interact. energy: -0.614 local terms energy: -172.910545 where: bonds (distance) C4'-P energy: -36.671 bonds (distance) P-C4' energy: -34.597 flat angles C4'-P-C4' energy: -39.916 flat angles P-C4'-P energy: -29.360 tors. eta vs tors. theta energy: -32.367 Dist. restrs. and SS energy: 0.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -426.416985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.416985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.389436 (E_RNA) where: Base-Base interactions energy: -255.199 where: short stacking energy: -112.577 Base-Backbone interact. energy: 0.879 local terms energy: -173.069776 where: bonds (distance) C4'-P energy: -38.655 bonds (distance) P-C4' energy: -41.920 flat angles C4'-P-C4' energy: -45.841 flat angles P-C4'-P energy: -20.030 tors. eta vs tors. theta energy: -26.624 Dist. restrs. and SS energy: 0.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -432.676911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.676911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.495779 (E_RNA) where: Base-Base interactions energy: -267.896 where: short stacking energy: -124.571 Base-Backbone interact. energy: -1.425 local terms energy: -164.174083 where: bonds (distance) C4'-P energy: -44.217 bonds (distance) P-C4' energy: -36.573 flat angles C4'-P-C4' energy: -41.259 flat angles P-C4'-P energy: -22.430 tors. eta vs tors. theta energy: -19.695 Dist. restrs. and SS energy: 0.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -757.960305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.960305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.610217 (E_RNA) where: Base-Base interactions energy: -518.535 where: short stacking energy: -211.224 Base-Backbone interact. energy: -2.672 local terms energy: -237.403222 where: bonds (distance) C4'-P energy: -29.666 bonds (distance) P-C4' energy: -54.424 flat angles C4'-P-C4' energy: -52.112 flat angles P-C4'-P energy: -30.628 tors. eta vs tors. theta energy: -70.573 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -633.321652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.321652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.766077 (E_RNA) where: Base-Base interactions energy: -397.328 where: short stacking energy: -189.413 Base-Backbone interact. energy: -1.701 local terms energy: -235.737828 where: bonds (distance) C4'-P energy: -52.383 bonds (distance) P-C4' energy: -50.215 flat angles C4'-P-C4' energy: -48.096 flat angles P-C4'-P energy: -33.794 tors. eta vs tors. theta energy: -51.250 Dist. restrs. and SS energy: 1.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -585.466173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.466173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.843732 (E_RNA) where: Base-Base interactions energy: -367.941 where: short stacking energy: -182.388 Base-Backbone interact. energy: -0.516 local terms energy: -217.386794 where: bonds (distance) C4'-P energy: -46.674 bonds (distance) P-C4' energy: -39.986 flat angles C4'-P-C4' energy: -48.328 flat angles P-C4'-P energy: -31.203 tors. eta vs tors. theta energy: -51.196 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -555.649050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.649050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.161866 (E_RNA) where: Base-Base interactions energy: -346.373 where: short stacking energy: -178.029 Base-Backbone interact. energy: 0.418 local terms energy: -210.206971 where: bonds (distance) C4'-P energy: -37.778 bonds (distance) P-C4' energy: -48.410 flat angles C4'-P-C4' energy: -45.751 flat angles P-C4'-P energy: -28.212 tors. eta vs tors. theta energy: -50.056 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -538.105520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.105520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.124025 (E_RNA) where: Base-Base interactions energy: -339.367 where: short stacking energy: -156.560 Base-Backbone interact. energy: -1.804 local terms energy: -196.952399 where: bonds (distance) C4'-P energy: -45.711 bonds (distance) P-C4' energy: -44.099 flat angles C4'-P-C4' energy: -41.368 flat angles P-C4'-P energy: -25.449 tors. eta vs tors. theta energy: -40.326 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -523.908706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.908706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.351721 (E_RNA) where: Base-Base interactions energy: -329.867 where: short stacking energy: -162.865 Base-Backbone interact. energy: -0.963 local terms energy: -193.522309 where: bonds (distance) C4'-P energy: -37.037 bonds (distance) P-C4' energy: -45.085 flat angles C4'-P-C4' energy: -44.879 flat angles P-C4'-P energy: -25.428 tors. eta vs tors. theta energy: -41.093 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -475.641736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.641736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.574777 (E_RNA) where: Base-Base interactions energy: -293.837 where: short stacking energy: -139.516 Base-Backbone interact. energy: -0.360 local terms energy: -183.378447 where: bonds (distance) C4'-P energy: -40.096 bonds (distance) P-C4' energy: -43.165 flat angles C4'-P-C4' energy: -47.421 flat angles P-C4'-P energy: -24.643 tors. eta vs tors. theta energy: -28.054 Dist. restrs. and SS energy: 1.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -469.075248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.075248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.233271 (E_RNA) where: Base-Base interactions energy: -289.173 where: short stacking energy: -135.921 Base-Backbone interact. energy: -0.206 local terms energy: -179.854202 where: bonds (distance) C4'-P energy: -33.771 bonds (distance) P-C4' energy: -44.235 flat angles C4'-P-C4' energy: -41.852 flat angles P-C4'-P energy: -32.425 tors. eta vs tors. theta energy: -27.571 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -455.077863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.077863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.148642 (E_RNA) where: Base-Base interactions energy: -271.669 where: short stacking energy: -122.742 Base-Backbone interact. energy: -0.453 local terms energy: -184.026761 where: bonds (distance) C4'-P energy: -48.729 bonds (distance) P-C4' energy: -48.135 flat angles C4'-P-C4' energy: -46.851 flat angles P-C4'-P energy: -15.691 tors. eta vs tors. theta energy: -24.621 Dist. restrs. and SS energy: 1.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -417.731762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.731762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.027626 (E_RNA) where: Base-Base interactions energy: -263.781 where: short stacking energy: -121.751 Base-Backbone interact. energy: -0.699 local terms energy: -153.547019 where: bonds (distance) C4'-P energy: -36.963 bonds (distance) P-C4' energy: -35.335 flat angles C4'-P-C4' energy: -40.008 flat angles P-C4'-P energy: -18.957 tors. eta vs tors. theta energy: -22.283 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -773.930852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.930852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.058864 (E_RNA) where: Base-Base interactions energy: -516.134 where: short stacking energy: -228.531 Base-Backbone interact. energy: -5.206 local terms energy: -252.719808 where: bonds (distance) C4'-P energy: -43.759 bonds (distance) P-C4' energy: -47.515 flat angles C4'-P-C4' energy: -49.695 flat angles P-C4'-P energy: -38.281 tors. eta vs tors. theta energy: -73.471 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -639.569761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.569761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.620378 (E_RNA) where: Base-Base interactions energy: -408.573 where: short stacking energy: -199.484 Base-Backbone interact. energy: -0.859 local terms energy: -230.188093 where: bonds (distance) C4'-P energy: -38.306 bonds (distance) P-C4' energy: -47.464 flat angles C4'-P-C4' energy: -53.428 flat angles P-C4'-P energy: -34.149 tors. eta vs tors. theta energy: -56.842 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -591.957554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.957554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.470475 (E_RNA) where: Base-Base interactions energy: -379.265 where: short stacking energy: -175.997 Base-Backbone interact. energy: -0.706 local terms energy: -212.498796 where: bonds (distance) C4'-P energy: -36.543 bonds (distance) P-C4' energy: -42.432 flat angles C4'-P-C4' energy: -52.025 flat angles P-C4'-P energy: -32.617 tors. eta vs tors. theta energy: -48.882 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -554.351414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.351414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.466072 (E_RNA) where: Base-Base interactions energy: -341.892 where: short stacking energy: -172.247 Base-Backbone interact. energy: -0.637 local terms energy: -211.936828 where: bonds (distance) C4'-P energy: -46.944 bonds (distance) P-C4' energy: -45.177 flat angles C4'-P-C4' energy: -48.281 flat angles P-C4'-P energy: -32.057 tors. eta vs tors. theta energy: -39.477 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -553.509128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.509128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.619711 (E_RNA) where: Base-Base interactions energy: -336.642 where: short stacking energy: -158.120 Base-Backbone interact. energy: 0.851 local terms energy: -217.828635 where: bonds (distance) C4'-P energy: -44.445 bonds (distance) P-C4' energy: -47.225 flat angles C4'-P-C4' energy: -49.509 flat angles P-C4'-P energy: -33.125 tors. eta vs tors. theta energy: -43.524 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -497.589223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.589223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.048946 (E_RNA) where: Base-Base interactions energy: -308.174 where: short stacking energy: -139.477 Base-Backbone interact. energy: -1.472 local terms energy: -188.402683 where: bonds (distance) C4'-P energy: -42.912 bonds (distance) P-C4' energy: -38.228 flat angles C4'-P-C4' energy: -49.134 flat angles P-C4'-P energy: -28.726 tors. eta vs tors. theta energy: -29.402 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -497.458040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.458040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.332415 (E_RNA) where: Base-Base interactions energy: -304.094 where: short stacking energy: -135.350 Base-Backbone interact. energy: -1.003 local terms energy: -193.235061 where: bonds (distance) C4'-P energy: -43.284 bonds (distance) P-C4' energy: -47.312 flat angles C4'-P-C4' energy: -42.875 flat angles P-C4'-P energy: -23.112 tors. eta vs tors. theta energy: -36.653 Dist. restrs. and SS energy: 0.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -437.384015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.384015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.280545 (E_RNA) where: Base-Base interactions energy: -274.980 where: short stacking energy: -114.565 Base-Backbone interact. energy: 0.011 local terms energy: -163.311470 where: bonds (distance) C4'-P energy: -33.564 bonds (distance) P-C4' energy: -43.569 flat angles C4'-P-C4' energy: -31.143 flat angles P-C4'-P energy: -30.168 tors. eta vs tors. theta energy: -24.868 Dist. restrs. and SS energy: 0.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -447.402906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.402906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.328198 (E_RNA) where: Base-Base interactions energy: -304.184 where: short stacking energy: -144.615 Base-Backbone interact. energy: -2.039 local terms energy: -142.104775 where: bonds (distance) C4'-P energy: -23.282 bonds (distance) P-C4' energy: -35.985 flat angles C4'-P-C4' energy: -35.392 flat angles P-C4'-P energy: -19.154 tors. eta vs tors. theta energy: -28.292 Dist. restrs. and SS energy: 0.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -410.532717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.532717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.266946 (E_RNA) where: Base-Base interactions energy: -243.113 where: short stacking energy: -116.894 Base-Backbone interact. energy: -0.990 local terms energy: -167.163591 where: bonds (distance) C4'-P energy: -30.877 bonds (distance) P-C4' energy: -38.931 flat angles C4'-P-C4' energy: -44.606 flat angles P-C4'-P energy: -31.362 tors. eta vs tors. theta energy: -21.389 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -761.880462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.880462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.785615 (E_RNA) where: Base-Base interactions energy: -515.162 where: short stacking energy: -219.515 Base-Backbone interact. energy: -2.970 local terms energy: -244.653876 where: bonds (distance) C4'-P energy: -37.998 bonds (distance) P-C4' energy: -52.968 flat angles C4'-P-C4' energy: -49.796 flat angles P-C4'-P energy: -32.737 tors. eta vs tors. theta energy: -71.154 Dist. restrs. and SS energy: 0.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -635.928225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.928225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.010476 (E_RNA) where: Base-Base interactions energy: -409.865 where: short stacking energy: -212.002 Base-Backbone interact. energy: -0.988 local terms energy: -225.157327 where: bonds (distance) C4'-P energy: -40.381 bonds (distance) P-C4' energy: -45.991 flat angles C4'-P-C4' energy: -46.250 flat angles P-C4'-P energy: -34.660 tors. eta vs tors. theta energy: -57.875 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -590.653894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.653894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.924564 (E_RNA) where: Base-Base interactions energy: -372.795 where: short stacking energy: -183.947 Base-Backbone interact. energy: -1.600 local terms energy: -216.529278 where: bonds (distance) C4'-P energy: -45.559 bonds (distance) P-C4' energy: -36.929 flat angles C4'-P-C4' energy: -48.879 flat angles P-C4'-P energy: -32.590 tors. eta vs tors. theta energy: -52.572 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -582.620614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.620614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.975578 (E_RNA) where: Base-Base interactions energy: -370.273 where: short stacking energy: -176.044 Base-Backbone interact. energy: -0.515 local terms energy: -212.187204 where: bonds (distance) C4'-P energy: -50.171 bonds (distance) P-C4' energy: -33.765 flat angles C4'-P-C4' energy: -45.095 flat angles P-C4'-P energy: -32.969 tors. eta vs tors. theta energy: -50.187 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -555.487195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.487195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.058280 (E_RNA) where: Base-Base interactions energy: -339.317 where: short stacking energy: -180.100 Base-Backbone interact. energy: 2.359 local terms energy: -219.099783 where: bonds (distance) C4'-P energy: -40.312 bonds (distance) P-C4' energy: -52.045 flat angles C4'-P-C4' energy: -46.156 flat angles P-C4'-P energy: -31.548 tors. eta vs tors. theta energy: -49.038 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -494.663104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.663104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.771949 (E_RNA) where: Base-Base interactions energy: -309.691 where: short stacking energy: -140.557 Base-Backbone interact. energy: -0.405 local terms energy: -184.675986 where: bonds (distance) C4'-P energy: -46.480 bonds (distance) P-C4' energy: -45.299 flat angles C4'-P-C4' energy: -43.085 flat angles P-C4'-P energy: -20.298 tors. eta vs tors. theta energy: -29.513 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -481.150832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.150832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.496232 (E_RNA) where: Base-Base interactions energy: -290.883 where: short stacking energy: -138.530 Base-Backbone interact. energy: -0.150 local terms energy: -190.462789 where: bonds (distance) C4'-P energy: -43.647 bonds (distance) P-C4' energy: -38.721 flat angles C4'-P-C4' energy: -41.543 flat angles P-C4'-P energy: -28.207 tors. eta vs tors. theta energy: -38.345 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -451.103926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.103926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.566571 (E_RNA) where: Base-Base interactions energy: -290.448 where: short stacking energy: -140.899 Base-Backbone interact. energy: 1.123 local terms energy: -162.241515 where: bonds (distance) C4'-P energy: -40.710 bonds (distance) P-C4' energy: -39.452 flat angles C4'-P-C4' energy: -33.175 flat angles P-C4'-P energy: -20.333 tors. eta vs tors. theta energy: -28.572 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -416.491805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.491805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.059978 (E_RNA) where: Base-Base interactions energy: -242.461 where: short stacking energy: -109.866 Base-Backbone interact. energy: 0.980 local terms energy: -175.578651 where: bonds (distance) C4'-P energy: -35.346 bonds (distance) P-C4' energy: -40.482 flat angles C4'-P-C4' energy: -45.365 flat angles P-C4'-P energy: -30.588 tors. eta vs tors. theta energy: -23.797 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -408.233929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.233929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.616030 (E_RNA) where: Base-Base interactions energy: -244.826 where: short stacking energy: -99.408 Base-Backbone interact. energy: -0.873 local terms energy: -162.916310 where: bonds (distance) C4'-P energy: -36.425 bonds (distance) P-C4' energy: -36.030 flat angles C4'-P-C4' energy: -41.757 flat angles P-C4'-P energy: -22.621 tors. eta vs tors. theta energy: -26.084 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -765.791237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.791237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.285792 (E_RNA) where: Base-Base interactions energy: -499.561 where: short stacking energy: -211.836 Base-Backbone interact. energy: -2.818 local terms energy: -263.906381 where: bonds (distance) C4'-P energy: -50.185 bonds (distance) P-C4' energy: -53.197 flat angles C4'-P-C4' energy: -56.098 flat angles P-C4'-P energy: -34.196 tors. eta vs tors. theta energy: -70.230 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -662.732392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.732392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.299047 (E_RNA) where: Base-Base interactions energy: -415.327 where: short stacking energy: -209.514 Base-Backbone interact. energy: -0.360 local terms energy: -247.612181 where: bonds (distance) C4'-P energy: -47.995 bonds (distance) P-C4' energy: -53.785 flat angles C4'-P-C4' energy: -46.375 flat angles P-C4'-P energy: -36.371 tors. eta vs tors. theta energy: -63.086 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -574.125662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.125662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.944941 (E_RNA) where: Base-Base interactions energy: -366.736 where: short stacking energy: -162.722 Base-Backbone interact. energy: -1.097 local terms energy: -208.111630 where: bonds (distance) C4'-P energy: -48.175 bonds (distance) P-C4' energy: -45.052 flat angles C4'-P-C4' energy: -48.018 flat angles P-C4'-P energy: -25.837 tors. eta vs tors. theta energy: -41.030 Dist. restrs. and SS energy: 1.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -573.994735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.994735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.905058 (E_RNA) where: Base-Base interactions energy: -381.461 where: short stacking energy: -191.524 Base-Backbone interact. energy: -0.291 local terms energy: -193.153629 where: bonds (distance) C4'-P energy: -36.485 bonds (distance) P-C4' energy: -38.466 flat angles C4'-P-C4' energy: -47.255 flat angles P-C4'-P energy: -24.155 tors. eta vs tors. theta energy: -46.792 Dist. restrs. and SS energy: 0.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -550.160513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.160513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.791952 (E_RNA) where: Base-Base interactions energy: -344.533 where: short stacking energy: -172.065 Base-Backbone interact. energy: 1.147 local terms energy: -207.406033 where: bonds (distance) C4'-P energy: -38.818 bonds (distance) P-C4' energy: -47.558 flat angles C4'-P-C4' energy: -45.740 flat angles P-C4'-P energy: -27.703 tors. eta vs tors. theta energy: -47.586 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -487.281874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.281874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.589314 (E_RNA) where: Base-Base interactions energy: -287.034 where: short stacking energy: -148.872 Base-Backbone interact. energy: -0.363 local terms energy: -200.192017 where: bonds (distance) C4'-P energy: -52.613 bonds (distance) P-C4' energy: -44.309 flat angles C4'-P-C4' energy: -44.582 flat angles P-C4'-P energy: -25.981 tors. eta vs tors. theta energy: -32.707 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -486.709351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.709351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.451310 (E_RNA) where: Base-Base interactions energy: -298.119 where: short stacking energy: -142.892 Base-Backbone interact. energy: -1.868 local terms energy: -187.464150 where: bonds (distance) C4'-P energy: -45.307 bonds (distance) P-C4' energy: -34.088 flat angles C4'-P-C4' energy: -43.822 flat angles P-C4'-P energy: -33.365 tors. eta vs tors. theta energy: -30.883 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -459.188662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.188662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.226573 (E_RNA) where: Base-Base interactions energy: -290.884 where: short stacking energy: -146.966 Base-Backbone interact. energy: -0.499 local terms energy: -167.843688 where: bonds (distance) C4'-P energy: -27.135 bonds (distance) P-C4' energy: -42.788 flat angles C4'-P-C4' energy: -35.352 flat angles P-C4'-P energy: -26.434 tors. eta vs tors. theta energy: -36.135 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -460.892998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.892998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.703529 (E_RNA) where: Base-Base interactions energy: -281.361 where: short stacking energy: -143.516 Base-Backbone interact. energy: -0.689 local terms energy: -179.654042 where: bonds (distance) C4'-P energy: -35.507 bonds (distance) P-C4' energy: -44.213 flat angles C4'-P-C4' energy: -44.378 flat angles P-C4'-P energy: -29.445 tors. eta vs tors. theta energy: -26.111 Dist. restrs. and SS energy: 0.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -417.421267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.421267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.899997 (E_RNA) where: Base-Base interactions energy: -252.947 where: short stacking energy: -108.467 Base-Backbone interact. energy: -0.829 local terms energy: -164.124371 where: bonds (distance) C4'-P energy: -30.254 bonds (distance) P-C4' energy: -43.959 flat angles C4'-P-C4' energy: -44.761 flat angles P-C4'-P energy: -19.699 tors. eta vs tors. theta energy: -25.451 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -758.715178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.715178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.056085 (E_RNA) where: Base-Base interactions energy: -515.628 where: short stacking energy: -214.128 Base-Backbone interact. energy: -2.246 local terms energy: -241.181617 where: bonds (distance) C4'-P energy: -44.946 bonds (distance) P-C4' energy: -50.394 flat angles C4'-P-C4' energy: -49.832 flat angles P-C4'-P energy: -27.974 tors. eta vs tors. theta energy: -68.035 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -659.067993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.067993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.691631 (E_RNA) where: Base-Base interactions energy: -428.101 where: short stacking energy: -216.737 Base-Backbone interact. energy: -0.791 local terms energy: -230.799117 where: bonds (distance) C4'-P energy: -43.395 bonds (distance) P-C4' energy: -38.793 flat angles C4'-P-C4' energy: -53.900 flat angles P-C4'-P energy: -30.583 tors. eta vs tors. theta energy: -64.129 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -582.671774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.671774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.078733 (E_RNA) where: Base-Base interactions energy: -369.208 where: short stacking energy: -185.922 Base-Backbone interact. energy: 2.263 local terms energy: -216.133522 where: bonds (distance) C4'-P energy: -44.075 bonds (distance) P-C4' energy: -46.532 flat angles C4'-P-C4' energy: -38.999 flat angles P-C4'-P energy: -33.819 tors. eta vs tors. theta energy: -52.709 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -580.516130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.516130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.189073 (E_RNA) where: Base-Base interactions energy: -368.933 where: short stacking energy: -200.703 Base-Backbone interact. energy: -0.201 local terms energy: -212.055079 where: bonds (distance) C4'-P energy: -26.457 bonds (distance) P-C4' energy: -45.782 flat angles C4'-P-C4' energy: -47.468 flat angles P-C4'-P energy: -28.024 tors. eta vs tors. theta energy: -64.324 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -560.082110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.082110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.471551 (E_RNA) where: Base-Base interactions energy: -354.141 where: short stacking energy: -171.825 Base-Backbone interact. energy: -0.452 local terms energy: -206.878417 where: bonds (distance) C4'-P energy: -35.189 bonds (distance) P-C4' energy: -48.464 flat angles C4'-P-C4' energy: -41.821 flat angles P-C4'-P energy: -39.929 tors. eta vs tors. theta energy: -41.476 Dist. restrs. and SS energy: 1.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -474.910844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.910844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.076570 (E_RNA) where: Base-Base interactions energy: -286.313 where: short stacking energy: -147.169 Base-Backbone interact. energy: -0.510 local terms energy: -188.253807 where: bonds (distance) C4'-P energy: -36.905 bonds (distance) P-C4' energy: -44.524 flat angles C4'-P-C4' energy: -49.814 flat angles P-C4'-P energy: -27.169 tors. eta vs tors. theta energy: -29.842 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -465.485480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.485480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.106534 (E_RNA) where: Base-Base interactions energy: -289.759 where: short stacking energy: -141.356 Base-Backbone interact. energy: -0.464 local terms energy: -175.882637 where: bonds (distance) C4'-P energy: -38.600 bonds (distance) P-C4' energy: -37.016 flat angles C4'-P-C4' energy: -39.593 flat angles P-C4'-P energy: -27.248 tors. eta vs tors. theta energy: -33.425 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -482.140219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.140219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.660788 (E_RNA) where: Base-Base interactions energy: -303.044 where: short stacking energy: -152.983 Base-Backbone interact. energy: -0.049 local terms energy: -179.567482 where: bonds (distance) C4'-P energy: -39.744 bonds (distance) P-C4' energy: -49.635 flat angles C4'-P-C4' energy: -38.053 flat angles P-C4'-P energy: -26.090 tors. eta vs tors. theta energy: -26.046 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -454.557922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.557922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.970619 (E_RNA) where: Base-Base interactions energy: -281.609 where: short stacking energy: -143.386 Base-Backbone interact. energy: 0.497 local terms energy: -173.859032 where: bonds (distance) C4'-P energy: -36.295 bonds (distance) P-C4' energy: -38.297 flat angles C4'-P-C4' energy: -43.777 flat angles P-C4'-P energy: -20.090 tors. eta vs tors. theta energy: -35.399 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -426.083767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.083767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.425821 (E_RNA) where: Base-Base interactions energy: -264.883 where: short stacking energy: -127.667 Base-Backbone interact. energy: 0.552 local terms energy: -162.094627 where: bonds (distance) C4'-P energy: -29.957 bonds (distance) P-C4' energy: -46.657 flat angles C4'-P-C4' energy: -31.641 flat angles P-C4'-P energy: -20.318 tors. eta vs tors. theta energy: -33.522 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -764.635033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.635033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.737421 (E_RNA) where: Base-Base interactions energy: -510.816 where: short stacking energy: -212.464 Base-Backbone interact. energy: -2.406 local terms energy: -251.515218 where: bonds (distance) C4'-P energy: -48.810 bonds (distance) P-C4' energy: -51.736 flat angles C4'-P-C4' energy: -56.755 flat angles P-C4'-P energy: -31.965 tors. eta vs tors. theta energy: -62.248 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -648.069810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.069810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.291572 (E_RNA) where: Base-Base interactions energy: -415.660 where: short stacking energy: -203.651 Base-Backbone interact. energy: -0.137 local terms energy: -232.495201 where: bonds (distance) C4'-P energy: -44.707 bonds (distance) P-C4' energy: -43.646 flat angles C4'-P-C4' energy: -49.980 flat angles P-C4'-P energy: -35.503 tors. eta vs tors. theta energy: -58.660 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -592.019747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.019747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.144323 (E_RNA) where: Base-Base interactions energy: -369.467 where: short stacking energy: -186.016 Base-Backbone interact. energy: -0.324 local terms energy: -222.353824 where: bonds (distance) C4'-P energy: -49.267 bonds (distance) P-C4' energy: -44.292 flat angles C4'-P-C4' energy: -44.468 flat angles P-C4'-P energy: -29.848 tors. eta vs tors. theta energy: -54.478 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -562.426500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.426500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.555569 (E_RNA) where: Base-Base interactions energy: -355.041 where: short stacking energy: -179.316 Base-Backbone interact. energy: -0.238 local terms energy: -208.277016 where: bonds (distance) C4'-P energy: -46.335 bonds (distance) P-C4' energy: -36.104 flat angles C4'-P-C4' energy: -47.192 flat angles P-C4'-P energy: -23.424 tors. eta vs tors. theta energy: -55.221 Dist. restrs. and SS energy: 1.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -533.044356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.044356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.854655 (E_RNA) where: Base-Base interactions energy: -321.119 where: short stacking energy: -153.927 Base-Backbone interact. energy: -0.732 local terms energy: -212.003265 where: bonds (distance) C4'-P energy: -42.741 bonds (distance) P-C4' energy: -51.047 flat angles C4'-P-C4' energy: -45.945 flat angles P-C4'-P energy: -30.043 tors. eta vs tors. theta energy: -42.227 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -503.428562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.428562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.652647 (E_RNA) where: Base-Base interactions energy: -314.867 where: short stacking energy: -147.718 Base-Backbone interact. energy: -0.819 local terms energy: -187.966708 where: bonds (distance) C4'-P energy: -42.948 bonds (distance) P-C4' energy: -38.937 flat angles C4'-P-C4' energy: -48.960 flat angles P-C4'-P energy: -25.880 tors. eta vs tors. theta energy: -31.241 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -516.615241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.615241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.207051 (E_RNA) where: Base-Base interactions energy: -310.978 where: short stacking energy: -154.534 Base-Backbone interact. energy: -1.185 local terms energy: -205.044299 where: bonds (distance) C4'-P energy: -38.933 bonds (distance) P-C4' energy: -47.973 flat angles C4'-P-C4' energy: -45.651 flat angles P-C4'-P energy: -30.200 tors. eta vs tors. theta energy: -42.287 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -484.943196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.943196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.156475 (E_RNA) where: Base-Base interactions energy: -298.326 where: short stacking energy: -149.293 Base-Backbone interact. energy: 0.866 local terms energy: -187.696296 where: bonds (distance) C4'-P energy: -41.762 bonds (distance) P-C4' energy: -36.676 flat angles C4'-P-C4' energy: -44.536 flat angles P-C4'-P energy: -31.336 tors. eta vs tors. theta energy: -33.387 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -438.503825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.503825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.933688 (E_RNA) where: Base-Base interactions energy: -269.297 where: short stacking energy: -136.554 Base-Backbone interact. energy: 0.272 local terms energy: -169.909066 where: bonds (distance) C4'-P energy: -33.287 bonds (distance) P-C4' energy: -45.418 flat angles C4'-P-C4' energy: -39.618 flat angles P-C4'-P energy: -24.525 tors. eta vs tors. theta energy: -27.061 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -450.793777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.793777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.546303 (E_RNA) where: Base-Base interactions energy: -270.921 where: short stacking energy: -130.133 Base-Backbone interact. energy: -0.405 local terms energy: -180.220079 where: bonds (distance) C4'-P energy: -35.736 bonds (distance) P-C4' energy: -39.869 flat angles C4'-P-C4' energy: -36.747 flat angles P-C4'-P energy: -32.228 tors. eta vs tors. theta energy: -35.640 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -759.985184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.985184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.571443 (E_RNA) where: Base-Base interactions energy: -516.229 where: short stacking energy: -210.448 Base-Backbone interact. energy: -1.610 local terms energy: -242.732402 where: bonds (distance) C4'-P energy: -43.185 bonds (distance) P-C4' energy: -50.595 flat angles C4'-P-C4' energy: -42.912 flat angles P-C4'-P energy: -36.518 tors. eta vs tors. theta energy: -69.522 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -660.914201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.914201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.176342 (E_RNA) where: Base-Base interactions energy: -430.452 where: short stacking energy: -209.543 Base-Backbone interact. energy: -0.312 local terms energy: -230.412700 where: bonds (distance) C4'-P energy: -47.377 bonds (distance) P-C4' energy: -43.760 flat angles C4'-P-C4' energy: -42.102 flat angles P-C4'-P energy: -37.122 tors. eta vs tors. theta energy: -60.052 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -580.910084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.910084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.434815 (E_RNA) where: Base-Base interactions energy: -350.218 where: short stacking energy: -179.199 Base-Backbone interact. energy: 0.108 local terms energy: -231.325119 where: bonds (distance) C4'-P energy: -47.651 bonds (distance) P-C4' energy: -49.857 flat angles C4'-P-C4' energy: -52.934 flat angles P-C4'-P energy: -29.141 tors. eta vs tors. theta energy: -51.742 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -554.146721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.146721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.622495 (E_RNA) where: Base-Base interactions energy: -338.820 where: short stacking energy: -162.247 Base-Backbone interact. energy: -0.910 local terms energy: -215.893169 where: bonds (distance) C4'-P energy: -44.884 bonds (distance) P-C4' energy: -44.876 flat angles C4'-P-C4' energy: -54.406 flat angles P-C4'-P energy: -31.022 tors. eta vs tors. theta energy: -40.705 Dist. restrs. and SS energy: 1.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -536.267854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.267854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.983179 (E_RNA) where: Base-Base interactions energy: -341.337 where: short stacking energy: -162.970 Base-Backbone interact. energy: -1.671 local terms energy: -193.975495 where: bonds (distance) C4'-P energy: -38.343 bonds (distance) P-C4' energy: -47.154 flat angles C4'-P-C4' energy: -49.507 flat angles P-C4'-P energy: -22.145 tors. eta vs tors. theta energy: -36.827 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -494.135294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.135294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.486212 (E_RNA) where: Base-Base interactions energy: -311.893 where: short stacking energy: -156.685 Base-Backbone interact. energy: -0.431 local terms energy: -182.162069 where: bonds (distance) C4'-P energy: -37.067 bonds (distance) P-C4' energy: -32.952 flat angles C4'-P-C4' energy: -48.019 flat angles P-C4'-P energy: -28.634 tors. eta vs tors. theta energy: -35.490 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -501.470008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.470008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.612901 (E_RNA) where: Base-Base interactions energy: -311.433 where: short stacking energy: -147.274 Base-Backbone interact. energy: -0.570 local terms energy: -189.609886 where: bonds (distance) C4'-P energy: -35.929 bonds (distance) P-C4' energy: -39.522 flat angles C4'-P-C4' energy: -47.493 flat angles P-C4'-P energy: -27.310 tors. eta vs tors. theta energy: -39.356 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -461.219872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.219872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.008269 (E_RNA) where: Base-Base interactions energy: -287.491 where: short stacking energy: -127.091 Base-Backbone interact. energy: -0.625 local terms energy: -174.892524 where: bonds (distance) C4'-P energy: -35.641 bonds (distance) P-C4' energy: -44.557 flat angles C4'-P-C4' energy: -30.578 flat angles P-C4'-P energy: -29.697 tors. eta vs tors. theta energy: -34.420 Dist. restrs. and SS energy: 1.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -433.421404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.421404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.317842 (E_RNA) where: Base-Base interactions energy: -271.234 where: short stacking energy: -118.635 Base-Backbone interact. energy: 1.021 local terms energy: -164.105465 where: bonds (distance) C4'-P energy: -37.353 bonds (distance) P-C4' energy: -41.316 flat angles C4'-P-C4' energy: -35.366 flat angles P-C4'-P energy: -25.805 tors. eta vs tors. theta energy: -24.265 Dist. restrs. and SS energy: 0.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -444.594981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.594981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.050925 (E_RNA) where: Base-Base interactions energy: -259.869 where: short stacking energy: -113.610 Base-Backbone interact. energy: -0.496 local terms energy: -184.686121 where: bonds (distance) C4'-P energy: -45.547 bonds (distance) P-C4' energy: -43.962 flat angles C4'-P-C4' energy: -42.242 flat angles P-C4'-P energy: -28.835 tors. eta vs tors. theta energy: -24.101 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -751.351302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.351302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.082794 (E_RNA) where: Base-Base interactions energy: -508.056 where: short stacking energy: -227.336 Base-Backbone interact. energy: -2.750 local terms energy: -241.277211 where: bonds (distance) C4'-P energy: -47.384 bonds (distance) P-C4' energy: -46.158 flat angles C4'-P-C4' energy: -45.569 flat angles P-C4'-P energy: -37.045 tors. eta vs tors. theta energy: -65.120 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -640.111746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.111746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.419553 (E_RNA) where: Base-Base interactions energy: -411.253 where: short stacking energy: -206.873 Base-Backbone interact. energy: -0.496 local terms energy: -228.670207 where: bonds (distance) C4'-P energy: -40.703 bonds (distance) P-C4' energy: -40.805 flat angles C4'-P-C4' energy: -44.460 flat angles P-C4'-P energy: -37.760 tors. eta vs tors. theta energy: -64.943 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -580.232962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.232962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.531956 (E_RNA) where: Base-Base interactions energy: -355.937 where: short stacking energy: -186.484 Base-Backbone interact. energy: -0.114 local terms energy: -224.480830 where: bonds (distance) C4'-P energy: -42.109 bonds (distance) P-C4' energy: -46.109 flat angles C4'-P-C4' energy: -43.136 flat angles P-C4'-P energy: -36.691 tors. eta vs tors. theta energy: -56.436 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -540.873916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.873916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.856393 (E_RNA) where: Base-Base interactions energy: -335.254 where: short stacking energy: -184.697 Base-Backbone interact. energy: 2.498 local terms energy: -209.100516 where: bonds (distance) C4'-P energy: -39.861 bonds (distance) P-C4' energy: -50.467 flat angles C4'-P-C4' energy: -46.837 flat angles P-C4'-P energy: -27.024 tors. eta vs tors. theta energy: -44.912 Dist. restrs. and SS energy: 0.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -553.216936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.216936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.756225 (E_RNA) where: Base-Base interactions energy: -353.041 where: short stacking energy: -182.428 Base-Backbone interact. energy: -0.642 local terms energy: -200.073501 where: bonds (distance) C4'-P energy: -40.458 bonds (distance) P-C4' energy: -46.062 flat angles C4'-P-C4' energy: -49.449 flat angles P-C4'-P energy: -14.371 tors. eta vs tors. theta energy: -49.733 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -507.376521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.376521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.468299 (E_RNA) where: Base-Base interactions energy: -319.048 where: short stacking energy: -173.303 Base-Backbone interact. energy: -0.317 local terms energy: -188.103431 where: bonds (distance) C4'-P energy: -31.754 bonds (distance) P-C4' energy: -38.935 flat angles C4'-P-C4' energy: -43.752 flat angles P-C4'-P energy: -26.014 tors. eta vs tors. theta energy: -47.649 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -494.846417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.846417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.329129 (E_RNA) where: Base-Base interactions energy: -300.290 where: short stacking energy: -162.962 Base-Backbone interact. energy: -0.545 local terms energy: -195.494428 where: bonds (distance) C4'-P energy: -42.180 bonds (distance) P-C4' energy: -38.902 flat angles C4'-P-C4' energy: -39.209 flat angles P-C4'-P energy: -29.773 tors. eta vs tors. theta energy: -45.431 Dist. restrs. and SS energy: 1.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -482.293568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.293568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.275231 (E_RNA) where: Base-Base interactions energy: -285.239 where: short stacking energy: -126.765 Base-Backbone interact. energy: 1.954 local terms energy: -199.990487 where: bonds (distance) C4'-P energy: -51.792 bonds (distance) P-C4' energy: -49.995 flat angles C4'-P-C4' energy: -43.031 flat angles P-C4'-P energy: -29.125 tors. eta vs tors. theta energy: -26.048 Dist. restrs. and SS energy: 0.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -449.032190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.032190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.483036 (E_RNA) where: Base-Base interactions energy: -277.005 where: short stacking energy: -124.476 Base-Backbone interact. energy: -0.426 local terms energy: -173.051456 where: bonds (distance) C4'-P energy: -37.170 bonds (distance) P-C4' energy: -35.331 flat angles C4'-P-C4' energy: -47.823 flat angles P-C4'-P energy: -29.253 tors. eta vs tors. theta energy: -23.474 Dist. restrs. and SS energy: 1.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -438.614484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.614484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.134822 (E_RNA) where: Base-Base interactions energy: -274.379 where: short stacking energy: -132.095 Base-Backbone interact. energy: -0.645 local terms energy: -165.110704 where: bonds (distance) C4'-P energy: -35.726 bonds (distance) P-C4' energy: -37.700 flat angles C4'-P-C4' energy: -41.153 flat angles P-C4'-P energy: -25.353 tors. eta vs tors. theta energy: -25.178 Dist. restrs. and SS energy: 1.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -758.247046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.247046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.340334 (E_RNA) where: Base-Base interactions energy: -510.074 where: short stacking energy: -223.096 Base-Backbone interact. energy: -3.518 local terms energy: -244.748399 where: bonds (distance) C4'-P energy: -46.723 bonds (distance) P-C4' energy: -48.773 flat angles C4'-P-C4' energy: -47.966 flat angles P-C4'-P energy: -33.428 tors. eta vs tors. theta energy: -67.859 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -639.540781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.540781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.761519 (E_RNA) where: Base-Base interactions energy: -401.474 where: short stacking energy: -207.692 Base-Backbone interact. energy: 0.544 local terms energy: -238.831630 where: bonds (distance) C4'-P energy: -45.225 bonds (distance) P-C4' energy: -46.848 flat angles C4'-P-C4' energy: -50.298 flat angles P-C4'-P energy: -36.245 tors. eta vs tors. theta energy: -60.216 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -589.476887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.476887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.526188 (E_RNA) where: Base-Base interactions energy: -357.155 where: short stacking energy: -174.977 Base-Backbone interact. energy: -0.698 local terms energy: -232.673048 where: bonds (distance) C4'-P energy: -48.313 bonds (distance) P-C4' energy: -42.078 flat angles C4'-P-C4' energy: -50.890 flat angles P-C4'-P energy: -32.036 tors. eta vs tors. theta energy: -59.356 Dist. restrs. and SS energy: 1.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -574.566910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.566910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.689109 (E_RNA) where: Base-Base interactions energy: -359.023 where: short stacking energy: -178.733 Base-Backbone interact. energy: -1.228 local terms energy: -214.438535 where: bonds (distance) C4'-P energy: -38.533 bonds (distance) P-C4' energy: -41.269 flat angles C4'-P-C4' energy: -47.497 flat angles P-C4'-P energy: -37.191 tors. eta vs tors. theta energy: -49.949 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -572.706397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.706397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.681496 (E_RNA) where: Base-Base interactions energy: -362.785 where: short stacking energy: -174.647 Base-Backbone interact. energy: -1.105 local terms energy: -209.791517 where: bonds (distance) C4'-P energy: -35.564 bonds (distance) P-C4' energy: -55.480 flat angles C4'-P-C4' energy: -47.678 flat angles P-C4'-P energy: -23.626 tors. eta vs tors. theta energy: -47.443 Dist. restrs. and SS energy: 0.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -518.870363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.870363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.949498 (E_RNA) where: Base-Base interactions energy: -326.085 where: short stacking energy: -147.297 Base-Backbone interact. energy: -0.587 local terms energy: -193.278341 where: bonds (distance) C4'-P energy: -33.621 bonds (distance) P-C4' energy: -43.986 flat angles C4'-P-C4' energy: -38.693 flat angles P-C4'-P energy: -30.731 tors. eta vs tors. theta energy: -46.248 Dist. restrs. and SS energy: 1.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -511.300931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.300931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.290609 (E_RNA) where: Base-Base interactions energy: -314.941 where: short stacking energy: -163.417 Base-Backbone interact. energy: -0.065 local terms energy: -197.284576 where: bonds (distance) C4'-P energy: -34.732 bonds (distance) P-C4' energy: -47.473 flat angles C4'-P-C4' energy: -40.171 flat angles P-C4'-P energy: -26.959 tors. eta vs tors. theta energy: -47.950 Dist. restrs. and SS energy: 0.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -441.481864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.481864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.752464 (E_RNA) where: Base-Base interactions energy: -286.829 where: short stacking energy: -133.491 Base-Backbone interact. energy: 0.550 local terms energy: -155.473169 where: bonds (distance) C4'-P energy: -35.528 bonds (distance) P-C4' energy: -39.636 flat angles C4'-P-C4' energy: -37.753 flat angles P-C4'-P energy: -19.111 tors. eta vs tors. theta energy: -23.447 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -459.638544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.638544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.926705 (E_RNA) where: Base-Base interactions energy: -296.344 where: short stacking energy: -136.814 Base-Backbone interact. energy: 0.661 local terms energy: -164.242779 where: bonds (distance) C4'-P energy: -40.870 bonds (distance) P-C4' energy: -32.653 flat angles C4'-P-C4' energy: -31.876 flat angles P-C4'-P energy: -31.803 tors. eta vs tors. theta energy: -27.041 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -426.831418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.831418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.902035 (E_RNA) where: Base-Base interactions energy: -261.980 where: short stacking energy: -122.336 Base-Backbone interact. energy: -0.227 local terms energy: -165.695429 where: bonds (distance) C4'-P energy: -45.428 bonds (distance) P-C4' energy: -40.477 flat angles C4'-P-C4' energy: -42.544 flat angles P-C4'-P energy: -18.427 tors. eta vs tors. theta energy: -18.820 Dist. restrs. and SS energy: 1.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -749.976987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.976987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.351675 (E_RNA) where: Base-Base interactions energy: -509.947 where: short stacking energy: -213.272 Base-Backbone interact. energy: -3.338 local terms energy: -238.066265 where: bonds (distance) C4'-P energy: -47.546 bonds (distance) P-C4' energy: -43.672 flat angles C4'-P-C4' energy: -52.510 flat angles P-C4'-P energy: -32.180 tors. eta vs tors. theta energy: -62.157 Dist. restrs. and SS energy: 1.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -655.926912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.926912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.546604 (E_RNA) where: Base-Base interactions energy: -411.728 where: short stacking energy: -209.116 Base-Backbone interact. energy: -0.221 local terms energy: -244.597244 where: bonds (distance) C4'-P energy: -48.938 bonds (distance) P-C4' energy: -46.632 flat angles C4'-P-C4' energy: -55.786 flat angles P-C4'-P energy: -34.664 tors. eta vs tors. theta energy: -58.577 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -597.156843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.156843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.338932 (E_RNA) where: Base-Base interactions energy: -382.246 where: short stacking energy: -191.193 Base-Backbone interact. energy: -0.073 local terms energy: -216.019624 where: bonds (distance) C4'-P energy: -38.644 bonds (distance) P-C4' energy: -43.248 flat angles C4'-P-C4' energy: -51.263 flat angles P-C4'-P energy: -32.729 tors. eta vs tors. theta energy: -50.136 Dist. restrs. and SS energy: 1.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -567.016953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.016953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.393809 (E_RNA) where: Base-Base interactions energy: -346.576 where: short stacking energy: -163.296 Base-Backbone interact. energy: -1.180 local terms energy: -219.638157 where: bonds (distance) C4'-P energy: -45.682 bonds (distance) P-C4' energy: -48.461 flat angles C4'-P-C4' energy: -47.415 flat angles P-C4'-P energy: -33.274 tors. eta vs tors. theta energy: -44.806 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -524.005178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.005178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.256670 (E_RNA) where: Base-Base interactions energy: -341.128 where: short stacking energy: -179.850 Base-Backbone interact. energy: -0.075 local terms energy: -183.053203 where: bonds (distance) C4'-P energy: -37.955 bonds (distance) P-C4' energy: -33.867 flat angles C4'-P-C4' energy: -37.960 flat angles P-C4'-P energy: -27.578 tors. eta vs tors. theta energy: -45.693 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -520.890926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.890926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.978806 (E_RNA) where: Base-Base interactions energy: -334.649 where: short stacking energy: -161.721 Base-Backbone interact. energy: -0.460 local terms energy: -185.869501 where: bonds (distance) C4'-P energy: -33.161 bonds (distance) P-C4' energy: -41.083 flat angles C4'-P-C4' energy: -45.674 flat angles P-C4'-P energy: -28.706 tors. eta vs tors. theta energy: -37.244 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -500.770935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.770935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.622703 (E_RNA) where: Base-Base interactions energy: -294.555 where: short stacking energy: -147.059 Base-Backbone interact. energy: -0.334 local terms energy: -206.732840 where: bonds (distance) C4'-P energy: -40.580 bonds (distance) P-C4' energy: -49.099 flat angles C4'-P-C4' energy: -42.489 flat angles P-C4'-P energy: -29.309 tors. eta vs tors. theta energy: -45.256 Dist. restrs. and SS energy: 0.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -457.826813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.826813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.251805 (E_RNA) where: Base-Base interactions energy: -257.514 where: short stacking energy: -122.972 Base-Backbone interact. energy: -0.915 local terms energy: -200.823367 where: bonds (distance) C4'-P energy: -40.275 bonds (distance) P-C4' energy: -45.932 flat angles C4'-P-C4' energy: -49.448 flat angles P-C4'-P energy: -26.257 tors. eta vs tors. theta energy: -38.912 Dist. restrs. and SS energy: 1.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -447.122848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.122848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.830262 (E_RNA) where: Base-Base interactions energy: -268.910 where: short stacking energy: -129.470 Base-Backbone interact. energy: 0.699 local terms energy: -179.619396 where: bonds (distance) C4'-P energy: -35.690 bonds (distance) P-C4' energy: -41.068 flat angles C4'-P-C4' energy: -41.624 flat angles P-C4'-P energy: -28.879 tors. eta vs tors. theta energy: -32.358 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -428.649239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.649239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.816697 (E_RNA) where: Base-Base interactions energy: -279.200 where: short stacking energy: -124.182 Base-Backbone interact. energy: 0.022 local terms energy: -149.638284 where: bonds (distance) C4'-P energy: -40.470 bonds (distance) P-C4' energy: -33.000 flat angles C4'-P-C4' energy: -38.663 flat angles P-C4'-P energy: -13.754 tors. eta vs tors. theta energy: -23.751 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -744.882470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.882470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.128895 (E_RNA) where: Base-Base interactions energy: -502.471 where: short stacking energy: -210.815 Base-Backbone interact. energy: -1.733 local terms energy: -240.925190 where: bonds (distance) C4'-P energy: -40.537 bonds (distance) P-C4' energy: -45.594 flat angles C4'-P-C4' energy: -49.970 flat angles P-C4'-P energy: -43.315 tors. eta vs tors. theta energy: -61.509 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -616.587374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.587374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.912406 (E_RNA) where: Base-Base interactions energy: -379.382 where: short stacking energy: -190.881 Base-Backbone interact. energy: -1.063 local terms energy: -236.467679 where: bonds (distance) C4'-P energy: -49.283 bonds (distance) P-C4' energy: -44.702 flat angles C4'-P-C4' energy: -56.802 flat angles P-C4'-P energy: -33.325 tors. eta vs tors. theta energy: -52.355 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -635.465173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.465173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.675256 (E_RNA) where: Base-Base interactions energy: -396.859 where: short stacking energy: -205.370 Base-Backbone interact. energy: -0.089 local terms energy: -238.727514 where: bonds (distance) C4'-P energy: -44.046 bonds (distance) P-C4' energy: -46.410 flat angles C4'-P-C4' energy: -52.750 flat angles P-C4'-P energy: -30.266 tors. eta vs tors. theta energy: -65.256 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -601.692200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.692200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.863172 (E_RNA) where: Base-Base interactions energy: -383.869 where: short stacking energy: -204.193 Base-Backbone interact. energy: -0.185 local terms energy: -219.808729 where: bonds (distance) C4'-P energy: -44.732 bonds (distance) P-C4' energy: -41.866 flat angles C4'-P-C4' energy: -41.095 flat angles P-C4'-P energy: -30.389 tors. eta vs tors. theta energy: -61.726 Dist. restrs. and SS energy: 2.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -561.930523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.930523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.267379 (E_RNA) where: Base-Base interactions energy: -337.698 where: short stacking energy: -168.011 Base-Backbone interact. energy: -0.378 local terms energy: -224.191428 where: bonds (distance) C4'-P energy: -39.560 bonds (distance) P-C4' energy: -42.909 flat angles C4'-P-C4' energy: -51.782 flat angles P-C4'-P energy: -38.672 tors. eta vs tors. theta energy: -51.270 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -527.755930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.755930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.742789 (E_RNA) where: Base-Base interactions energy: -324.161 where: short stacking energy: -156.153 Base-Backbone interact. energy: -1.528 local terms energy: -204.053078 where: bonds (distance) C4'-P energy: -44.365 bonds (distance) P-C4' energy: -44.557 flat angles C4'-P-C4' energy: -37.960 flat angles P-C4'-P energy: -31.585 tors. eta vs tors. theta energy: -45.586 Dist. restrs. and SS energy: 1.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -462.445821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.445821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.544302 (E_RNA) where: Base-Base interactions energy: -272.266 where: short stacking energy: -118.418 Base-Backbone interact. energy: -1.368 local terms energy: -190.909561 where: bonds (distance) C4'-P energy: -46.235 bonds (distance) P-C4' energy: -46.921 flat angles C4'-P-C4' energy: -35.853 flat angles P-C4'-P energy: -35.304 tors. eta vs tors. theta energy: -26.596 Dist. restrs. and SS energy: 2.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -467.406766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.406766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.856186 (E_RNA) where: Base-Base interactions energy: -289.197 where: short stacking energy: -139.427 Base-Backbone interact. energy: -0.575 local terms energy: -178.084557 where: bonds (distance) C4'-P energy: -39.818 bonds (distance) P-C4' energy: -39.877 flat angles C4'-P-C4' energy: -46.103 flat angles P-C4'-P energy: -18.715 tors. eta vs tors. theta energy: -33.573 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -441.677234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.677234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.332972 (E_RNA) where: Base-Base interactions energy: -278.733 where: short stacking energy: -133.707 Base-Backbone interact. energy: 0.337 local terms energy: -164.936733 where: bonds (distance) C4'-P energy: -39.329 bonds (distance) P-C4' energy: -37.985 flat angles C4'-P-C4' energy: -33.391 flat angles P-C4'-P energy: -21.227 tors. eta vs tors. theta energy: -33.006 Dist. restrs. and SS energy: 1.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -446.616430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.616430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.398095 (E_RNA) where: Base-Base interactions energy: -284.974 where: short stacking energy: -123.225 Base-Backbone interact. energy: -0.518 local terms energy: -161.906526 where: bonds (distance) C4'-P energy: -25.177 bonds (distance) P-C4' energy: -46.010 flat angles C4'-P-C4' energy: -40.399 flat angles P-C4'-P energy: -22.768 tors. eta vs tors. theta energy: -27.553 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -743.708005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.708005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.272681 (E_RNA) where: Base-Base interactions energy: -504.835 where: short stacking energy: -217.662 Base-Backbone interact. energy: -1.759 local terms energy: -237.678474 where: bonds (distance) C4'-P energy: -44.745 bonds (distance) P-C4' energy: -47.551 flat angles C4'-P-C4' energy: -52.395 flat angles P-C4'-P energy: -28.400 tors. eta vs tors. theta energy: -64.587 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -626.976973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.976973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.396950 (E_RNA) where: Base-Base interactions energy: -399.064 where: short stacking energy: -218.581 Base-Backbone interact. energy: -0.146 local terms energy: -228.187230 where: bonds (distance) C4'-P energy: -40.805 bonds (distance) P-C4' energy: -37.793 flat angles C4'-P-C4' energy: -49.358 flat angles P-C4'-P energy: -30.083 tors. eta vs tors. theta energy: -70.147 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -587.274697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.274697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.737141 (E_RNA) where: Base-Base interactions energy: -369.135 where: short stacking energy: -201.679 Base-Backbone interact. energy: -0.954 local terms energy: -217.647503 where: bonds (distance) C4'-P energy: -42.954 bonds (distance) P-C4' energy: -50.987 flat angles C4'-P-C4' energy: -46.553 flat angles P-C4'-P energy: -28.904 tors. eta vs tors. theta energy: -48.250 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -621.666114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.666114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.230460 (E_RNA) where: Base-Base interactions energy: -407.738 where: short stacking energy: -185.447 Base-Backbone interact. energy: -0.159 local terms energy: -214.333934 where: bonds (distance) C4'-P energy: -40.701 bonds (distance) P-C4' energy: -41.011 flat angles C4'-P-C4' energy: -47.249 flat angles P-C4'-P energy: -31.037 tors. eta vs tors. theta energy: -54.336 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -560.910079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.910079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.336499 (E_RNA) where: Base-Base interactions energy: -364.841 where: short stacking energy: -179.332 Base-Backbone interact. energy: 0.146 local terms energy: -196.641207 where: bonds (distance) C4'-P energy: -33.483 bonds (distance) P-C4' energy: -37.945 flat angles C4'-P-C4' energy: -44.929 flat angles P-C4'-P energy: -35.366 tors. eta vs tors. theta energy: -44.918 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -526.999664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.999664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.488425 (E_RNA) where: Base-Base interactions energy: -330.029 where: short stacking energy: -156.065 Base-Backbone interact. energy: -0.899 local terms energy: -196.560309 where: bonds (distance) C4'-P energy: -40.331 bonds (distance) P-C4' energy: -43.620 flat angles C4'-P-C4' energy: -45.103 flat angles P-C4'-P energy: -18.839 tors. eta vs tors. theta energy: -48.668 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -489.540950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.540950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.474684 (E_RNA) where: Base-Base interactions energy: -299.261 where: short stacking energy: -137.072 Base-Backbone interact. energy: 0.016 local terms energy: -191.229619 where: bonds (distance) C4'-P energy: -40.267 bonds (distance) P-C4' energy: -47.902 flat angles C4'-P-C4' energy: -39.599 flat angles P-C4'-P energy: -26.982 tors. eta vs tors. theta energy: -36.480 Dist. restrs. and SS energy: 0.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -464.946236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.946236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.759365 (E_RNA) where: Base-Base interactions energy: -282.771 where: short stacking energy: -127.672 Base-Backbone interact. energy: 0.352 local terms energy: -184.339982 where: bonds (distance) C4'-P energy: -38.687 bonds (distance) P-C4' energy: -45.736 flat angles C4'-P-C4' energy: -44.315 flat angles P-C4'-P energy: -25.240 tors. eta vs tors. theta energy: -30.362 Dist. restrs. and SS energy: 1.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -428.826844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.826844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.330810 (E_RNA) where: Base-Base interactions energy: -273.942 where: short stacking energy: -134.912 Base-Backbone interact. energy: 0.121 local terms energy: -155.510057 where: bonds (distance) C4'-P energy: -36.631 bonds (distance) P-C4' energy: -35.378 flat angles C4'-P-C4' energy: -49.056 flat angles P-C4'-P energy: -18.800 tors. eta vs tors. theta energy: -15.644 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -436.414595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.414595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.540093 (E_RNA) where: Base-Base interactions energy: -274.394 where: short stacking energy: -130.024 Base-Backbone interact. energy: -0.234 local terms energy: -161.912600 where: bonds (distance) C4'-P energy: -39.146 bonds (distance) P-C4' energy: -39.520 flat angles C4'-P-C4' energy: -38.328 flat angles P-C4'-P energy: -22.100 tors. eta vs tors. theta energy: -22.818 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -739.691341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.691341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.250426 (E_RNA) where: Base-Base interactions energy: -497.462 where: short stacking energy: -220.810 Base-Backbone interact. energy: -2.807 local terms energy: -239.982087 where: bonds (distance) C4'-P energy: -45.602 bonds (distance) P-C4' energy: -38.920 flat angles C4'-P-C4' energy: -54.687 flat angles P-C4'-P energy: -32.512 tors. eta vs tors. theta energy: -68.260 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -601.180006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.180006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.033906 (E_RNA) where: Base-Base interactions energy: -373.968 where: short stacking energy: -192.169 Base-Backbone interact. energy: -0.360 local terms energy: -227.705391 where: bonds (distance) C4'-P energy: -45.325 bonds (distance) P-C4' energy: -43.044 flat angles C4'-P-C4' energy: -49.265 flat angles P-C4'-P energy: -34.611 tors. eta vs tors. theta energy: -55.460 Dist. restrs. and SS energy: 0.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -592.824057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.824057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.031314 (E_RNA) where: Base-Base interactions energy: -363.355 where: short stacking energy: -199.338 Base-Backbone interact. energy: -1.263 local terms energy: -228.414084 where: bonds (distance) C4'-P energy: -47.821 bonds (distance) P-C4' energy: -46.149 flat angles C4'-P-C4' energy: -45.052 flat angles P-C4'-P energy: -31.003 tors. eta vs tors. theta energy: -58.389 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -621.677750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.677750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.341894 (E_RNA) where: Base-Base interactions energy: -404.400 where: short stacking energy: -185.127 Base-Backbone interact. energy: 0.233 local terms energy: -218.174693 where: bonds (distance) C4'-P energy: -46.417 bonds (distance) P-C4' energy: -44.552 flat angles C4'-P-C4' energy: -52.171 flat angles P-C4'-P energy: -30.712 tors. eta vs tors. theta energy: -44.323 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -534.951961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.951961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.172156 (E_RNA) where: Base-Base interactions energy: -339.656 where: short stacking energy: -169.345 Base-Backbone interact. energy: 3.744 local terms energy: -199.260712 where: bonds (distance) C4'-P energy: -42.877 bonds (distance) P-C4' energy: -46.311 flat angles C4'-P-C4' energy: -43.168 flat angles P-C4'-P energy: -29.672 tors. eta vs tors. theta energy: -37.233 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -510.329953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.329953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.518179 (E_RNA) where: Base-Base interactions energy: -325.917 where: short stacking energy: -136.859 Base-Backbone interact. energy: -0.610 local terms energy: -183.991137 where: bonds (distance) C4'-P energy: -42.247 bonds (distance) P-C4' energy: -43.374 flat angles C4'-P-C4' energy: -43.867 flat angles P-C4'-P energy: -27.474 tors. eta vs tors. theta energy: -27.029 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -486.004268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.004268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.059308 (E_RNA) where: Base-Base interactions energy: -299.140 where: short stacking energy: -151.291 Base-Backbone interact. energy: -0.795 local terms energy: -186.124691 where: bonds (distance) C4'-P energy: -37.972 bonds (distance) P-C4' energy: -34.774 flat angles C4'-P-C4' energy: -43.346 flat angles P-C4'-P energy: -33.229 tors. eta vs tors. theta energy: -36.804 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -477.906867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.906867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.299896 (E_RNA) where: Base-Base interactions energy: -290.406 where: short stacking energy: -140.624 Base-Backbone interact. energy: -0.694 local terms energy: -187.199475 where: bonds (distance) C4'-P energy: -44.565 bonds (distance) P-C4' energy: -42.370 flat angles C4'-P-C4' energy: -42.224 flat angles P-C4'-P energy: -28.838 tors. eta vs tors. theta energy: -29.203 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -462.429804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.429804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.758222 (E_RNA) where: Base-Base interactions energy: -291.808 where: short stacking energy: -144.225 Base-Backbone interact. energy: 1.307 local terms energy: -174.257339 where: bonds (distance) C4'-P energy: -40.427 bonds (distance) P-C4' energy: -42.012 flat angles C4'-P-C4' energy: -34.247 flat angles P-C4'-P energy: -21.553 tors. eta vs tors. theta energy: -36.018 Dist. restrs. and SS energy: 2.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -427.837028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.837028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.129254 (E_RNA) where: Base-Base interactions energy: -258.411 where: short stacking energy: -117.895 Base-Backbone interact. energy: 0.840 local terms energy: -170.558863 where: bonds (distance) C4'-P energy: -38.872 bonds (distance) P-C4' energy: -35.671 flat angles C4'-P-C4' energy: -42.318 flat angles P-C4'-P energy: -27.583 tors. eta vs tors. theta energy: -26.115 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -743.560881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.560881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.022452 (E_RNA) where: Base-Base interactions energy: -485.481 where: short stacking energy: -216.168 Base-Backbone interact. energy: -3.440 local terms energy: -256.101432 where: bonds (distance) C4'-P energy: -45.742 bonds (distance) P-C4' energy: -48.615 flat angles C4'-P-C4' energy: -52.441 flat angles P-C4'-P energy: -38.102 tors. eta vs tors. theta energy: -71.201 Dist. restrs. and SS energy: 1.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -603.442022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.442022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.545917 (E_RNA) where: Base-Base interactions energy: -379.417 where: short stacking energy: -200.825 Base-Backbone interact. energy: 0.705 local terms energy: -224.834095 where: bonds (distance) C4'-P energy: -47.728 bonds (distance) P-C4' energy: -43.271 flat angles C4'-P-C4' energy: -43.433 flat angles P-C4'-P energy: -33.910 tors. eta vs tors. theta energy: -56.492 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -658.118011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.118011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.051714 (E_RNA) where: Base-Base interactions energy: -452.758 where: short stacking energy: -191.222 Base-Backbone interact. energy: 0.513 local terms energy: -206.807213 where: bonds (distance) C4'-P energy: -39.726 bonds (distance) P-C4' energy: -41.260 flat angles C4'-P-C4' energy: -45.279 flat angles P-C4'-P energy: -28.572 tors. eta vs tors. theta energy: -51.970 Dist. restrs. and SS energy: 0.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -576.948559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.948559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.492390 (E_RNA) where: Base-Base interactions energy: -360.176 where: short stacking energy: -194.722 Base-Backbone interact. energy: -0.547 local terms energy: -218.770263 where: bonds (distance) C4'-P energy: -43.779 bonds (distance) P-C4' energy: -37.100 flat angles C4'-P-C4' energy: -46.361 flat angles P-C4'-P energy: -33.666 tors. eta vs tors. theta energy: -57.864 Dist. restrs. and SS energy: 2.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -557.691090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.691090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.239124 (E_RNA) where: Base-Base interactions energy: -357.550 where: short stacking energy: -185.732 Base-Backbone interact. energy: 1.326 local terms energy: -202.015124 where: bonds (distance) C4'-P energy: -44.536 bonds (distance) P-C4' energy: -39.810 flat angles C4'-P-C4' energy: -46.207 flat angles P-C4'-P energy: -25.560 tors. eta vs tors. theta energy: -45.902 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -511.980802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.980802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.514063 (E_RNA) where: Base-Base interactions energy: -307.434 where: short stacking energy: -143.170 Base-Backbone interact. energy: -0.518 local terms energy: -204.562061 where: bonds (distance) C4'-P energy: -40.927 bonds (distance) P-C4' energy: -48.493 flat angles C4'-P-C4' energy: -41.710 flat angles P-C4'-P energy: -29.511 tors. eta vs tors. theta energy: -43.921 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -494.244606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.244606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.523916 (E_RNA) where: Base-Base interactions energy: -311.276 where: short stacking energy: -138.938 Base-Backbone interact. energy: -1.564 local terms energy: -181.683868 where: bonds (distance) C4'-P energy: -30.863 bonds (distance) P-C4' energy: -40.763 flat angles C4'-P-C4' energy: -40.638 flat angles P-C4'-P energy: -29.473 tors. eta vs tors. theta energy: -39.947 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -461.494312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.494312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.369384 (E_RNA) where: Base-Base interactions energy: -282.859 where: short stacking energy: -134.166 Base-Backbone interact. energy: -1.727 local terms energy: -177.783365 where: bonds (distance) C4'-P energy: -34.840 bonds (distance) P-C4' energy: -44.840 flat angles C4'-P-C4' energy: -41.898 flat angles P-C4'-P energy: -18.176 tors. eta vs tors. theta energy: -38.029 Dist. restrs. and SS energy: 0.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -450.332279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.332279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.949334 (E_RNA) where: Base-Base interactions energy: -280.370 where: short stacking energy: -117.724 Base-Backbone interact. energy: 2.659 local terms energy: -173.238867 where: bonds (distance) C4'-P energy: -42.908 bonds (distance) P-C4' energy: -38.680 flat angles C4'-P-C4' energy: -44.310 flat angles P-C4'-P energy: -20.711 tors. eta vs tors. theta energy: -26.630 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -433.550894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.550894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.227151 (E_RNA) where: Base-Base interactions energy: -258.329 where: short stacking energy: -116.846 Base-Backbone interact. energy: 0.166 local terms energy: -176.064458 where: bonds (distance) C4'-P energy: -39.400 bonds (distance) P-C4' energy: -44.211 flat angles C4'-P-C4' energy: -35.149 flat angles P-C4'-P energy: -28.575 tors. eta vs tors. theta energy: -28.729 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -729.744249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.744249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.891234 (E_RNA) where: Base-Base interactions energy: -494.403 where: short stacking energy: -206.999 Base-Backbone interact. energy: -3.536 local terms energy: -231.953027 where: bonds (distance) C4'-P energy: -50.422 bonds (distance) P-C4' energy: -41.602 flat angles C4'-P-C4' energy: -44.763 flat angles P-C4'-P energy: -28.837 tors. eta vs tors. theta energy: -66.330 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -689.222915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.222915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.729850 (E_RNA) where: Base-Base interactions energy: -455.021 where: short stacking energy: -201.291 Base-Backbone interact. energy: -1.002 local terms energy: -233.706787 where: bonds (distance) C4'-P energy: -53.095 bonds (distance) P-C4' energy: -47.903 flat angles C4'-P-C4' energy: -43.312 flat angles P-C4'-P energy: -33.103 tors. eta vs tors. theta energy: -56.294 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -627.172060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.172060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.539345 (E_RNA) where: Base-Base interactions energy: -398.817 where: short stacking energy: -212.052 Base-Backbone interact. energy: -0.227 local terms energy: -228.495173 where: bonds (distance) C4'-P energy: -51.072 bonds (distance) P-C4' energy: -45.061 flat angles C4'-P-C4' energy: -44.643 flat angles P-C4'-P energy: -25.558 tors. eta vs tors. theta energy: -62.161 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -560.607843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.607843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.934040 (E_RNA) where: Base-Base interactions energy: -339.564 where: short stacking energy: -173.291 Base-Backbone interact. energy: -0.880 local terms energy: -220.489999 where: bonds (distance) C4'-P energy: -46.315 bonds (distance) P-C4' energy: -48.807 flat angles C4'-P-C4' energy: -48.479 flat angles P-C4'-P energy: -29.684 tors. eta vs tors. theta energy: -47.205 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -549.974436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.974436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.065459 (E_RNA) where: Base-Base interactions energy: -335.482 where: short stacking energy: -169.696 Base-Backbone interact. energy: -0.188 local terms energy: -215.395037 where: bonds (distance) C4'-P energy: -46.869 bonds (distance) P-C4' energy: -47.062 flat angles C4'-P-C4' energy: -50.560 flat angles P-C4'-P energy: -26.708 tors. eta vs tors. theta energy: -44.197 Dist. restrs. and SS energy: 1.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -502.330007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.330007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.556577 (E_RNA) where: Base-Base interactions energy: -310.617 where: short stacking energy: -161.594 Base-Backbone interact. energy: -1.087 local terms energy: -191.852073 where: bonds (distance) C4'-P energy: -35.925 bonds (distance) P-C4' energy: -40.243 flat angles C4'-P-C4' energy: -52.703 flat angles P-C4'-P energy: -26.021 tors. eta vs tors. theta energy: -36.961 Dist. restrs. and SS energy: 1.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -485.819812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.819812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.490391 (E_RNA) where: Base-Base interactions energy: -316.190 where: short stacking energy: -150.828 Base-Backbone interact. energy: -1.211 local terms energy: -169.089075 where: bonds (distance) C4'-P energy: -43.416 bonds (distance) P-C4' energy: -41.813 flat angles C4'-P-C4' energy: -42.810 flat angles P-C4'-P energy: -15.121 tors. eta vs tors. theta energy: -25.929 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -429.427502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.427502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.623059 (E_RNA) where: Base-Base interactions energy: -258.946 where: short stacking energy: -120.256 Base-Backbone interact. energy: -1.413 local terms energy: -170.263933 where: bonds (distance) C4'-P energy: -33.331 bonds (distance) P-C4' energy: -45.864 flat angles C4'-P-C4' energy: -38.979 flat angles P-C4'-P energy: -26.807 tors. eta vs tors. theta energy: -25.283 Dist. restrs. and SS energy: 1.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -461.336323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.336323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.330121 (E_RNA) where: Base-Base interactions energy: -292.103 where: short stacking energy: -131.673 Base-Backbone interact. energy: -0.868 local terms energy: -169.359105 where: bonds (distance) C4'-P energy: -47.731 bonds (distance) P-C4' energy: -34.904 flat angles C4'-P-C4' energy: -37.423 flat angles P-C4'-P energy: -23.112 tors. eta vs tors. theta energy: -26.189 Dist. restrs. and SS energy: 0.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -424.915821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.915821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.240261 (E_RNA) where: Base-Base interactions energy: -264.936 where: short stacking energy: -128.468 Base-Backbone interact. energy: 0.094 local terms energy: -162.398619 where: bonds (distance) C4'-P energy: -28.268 bonds (distance) P-C4' energy: -42.732 flat angles C4'-P-C4' energy: -37.907 flat angles P-C4'-P energy: -17.112 tors. eta vs tors. theta energy: -36.380 Dist. restrs. and SS energy: 2.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -734.513241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.513241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.096086 (E_RNA) where: Base-Base interactions energy: -481.141 where: short stacking energy: -202.067 Base-Backbone interact. energy: -1.411 local terms energy: -252.544834 where: bonds (distance) C4'-P energy: -46.294 bonds (distance) P-C4' energy: -50.761 flat angles C4'-P-C4' energy: -51.700 flat angles P-C4'-P energy: -34.838 tors. eta vs tors. theta energy: -68.952 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -669.788164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.788164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.552243 (E_RNA) where: Base-Base interactions energy: -451.854 where: short stacking energy: -196.647 Base-Backbone interact. energy: -0.654 local terms energy: -218.044047 where: bonds (distance) C4'-P energy: -44.934 bonds (distance) P-C4' energy: -41.746 flat angles C4'-P-C4' energy: -42.803 flat angles P-C4'-P energy: -35.636 tors. eta vs tors. theta energy: -52.924 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -587.327364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.327364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.049653 (E_RNA) where: Base-Base interactions energy: -374.713 where: short stacking energy: -184.378 Base-Backbone interact. energy: -0.685 local terms energy: -213.652178 where: bonds (distance) C4'-P energy: -46.192 bonds (distance) P-C4' energy: -42.936 flat angles C4'-P-C4' energy: -42.796 flat angles P-C4'-P energy: -31.201 tors. eta vs tors. theta energy: -50.527 Dist. restrs. and SS energy: 1.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -552.956035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.956035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.137519 (E_RNA) where: Base-Base interactions energy: -346.255 where: short stacking energy: -171.007 Base-Backbone interact. energy: -0.735 local terms energy: -206.146952 where: bonds (distance) C4'-P energy: -42.272 bonds (distance) P-C4' energy: -52.422 flat angles C4'-P-C4' energy: -47.993 flat angles P-C4'-P energy: -17.749 tors. eta vs tors. theta energy: -45.712 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -539.879651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.879651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.256455 (E_RNA) where: Base-Base interactions energy: -328.706 where: short stacking energy: -159.155 Base-Backbone interact. energy: 4.052 local terms energy: -215.602676 where: bonds (distance) C4'-P energy: -46.341 bonds (distance) P-C4' energy: -48.625 flat angles C4'-P-C4' energy: -45.255 flat angles P-C4'-P energy: -33.005 tors. eta vs tors. theta energy: -42.376 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -524.192292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.192292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.428028 (E_RNA) where: Base-Base interactions energy: -314.813 where: short stacking energy: -147.032 Base-Backbone interact. energy: -0.263 local terms energy: -209.351858 where: bonds (distance) C4'-P energy: -46.626 bonds (distance) P-C4' energy: -45.227 flat angles C4'-P-C4' energy: -42.413 flat angles P-C4'-P energy: -34.053 tors. eta vs tors. theta energy: -41.033 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -489.108629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.108629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.565637 (E_RNA) where: Base-Base interactions energy: -284.698 where: short stacking energy: -140.426 Base-Backbone interact. energy: 1.402 local terms energy: -206.269175 where: bonds (distance) C4'-P energy: -42.984 bonds (distance) P-C4' energy: -51.867 flat angles C4'-P-C4' energy: -48.961 flat angles P-C4'-P energy: -29.270 tors. eta vs tors. theta energy: -33.187 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -471.847858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.847858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.954841 (E_RNA) where: Base-Base interactions energy: -289.616 where: short stacking energy: -118.280 Base-Backbone interact. energy: -1.674 local terms energy: -180.665360 where: bonds (distance) C4'-P energy: -34.512 bonds (distance) P-C4' energy: -47.247 flat angles C4'-P-C4' energy: -40.097 flat angles P-C4'-P energy: -33.643 tors. eta vs tors. theta energy: -25.166 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -465.742272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.742272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.559224 (E_RNA) where: Base-Base interactions energy: -293.285 where: short stacking energy: -129.353 Base-Backbone interact. energy: -0.219 local terms energy: -173.054642 where: bonds (distance) C4'-P energy: -34.395 bonds (distance) P-C4' energy: -43.336 flat angles C4'-P-C4' energy: -41.437 flat angles P-C4'-P energy: -26.047 tors. eta vs tors. theta energy: -27.840 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -424.457235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.457235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.606912 (E_RNA) where: Base-Base interactions energy: -256.330 where: short stacking energy: -120.080 Base-Backbone interact. energy: 0.338 local terms energy: -168.614982 where: bonds (distance) C4'-P energy: -38.017 bonds (distance) P-C4' energy: -42.826 flat angles C4'-P-C4' energy: -37.369 flat angles P-C4'-P energy: -30.309 tors. eta vs tors. theta energy: -20.095 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -725.001410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.001410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.346077 (E_RNA) where: Base-Base interactions energy: -464.659 where: short stacking energy: -204.760 Base-Backbone interact. energy: -1.918 local terms energy: -258.769181 where: bonds (distance) C4'-P energy: -49.042 bonds (distance) P-C4' energy: -54.024 flat angles C4'-P-C4' energy: -49.102 flat angles P-C4'-P energy: -38.582 tors. eta vs tors. theta energy: -68.019 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -635.924596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.924596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.305865 (E_RNA) where: Base-Base interactions energy: -409.013 where: short stacking energy: -176.980 Base-Backbone interact. energy: -0.568 local terms energy: -226.724524 where: bonds (distance) C4'-P energy: -40.471 bonds (distance) P-C4' energy: -52.156 flat angles C4'-P-C4' energy: -42.724 flat angles P-C4'-P energy: -31.269 tors. eta vs tors. theta energy: -60.104 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -595.875342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.875342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.228322 (E_RNA) where: Base-Base interactions energy: -383.590 where: short stacking energy: -211.075 Base-Backbone interact. energy: -0.285 local terms energy: -213.353364 where: bonds (distance) C4'-P energy: -41.329 bonds (distance) P-C4' energy: -41.955 flat angles C4'-P-C4' energy: -44.386 flat angles P-C4'-P energy: -30.066 tors. eta vs tors. theta energy: -55.618 Dist. restrs. and SS energy: 1.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -572.698305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.698305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.959723 (E_RNA) where: Base-Base interactions energy: -363.261 where: short stacking energy: -164.910 Base-Backbone interact. energy: -0.501 local terms energy: -209.198314 where: bonds (distance) C4'-P energy: -43.934 bonds (distance) P-C4' energy: -45.454 flat angles C4'-P-C4' energy: -44.145 flat angles P-C4'-P energy: -29.622 tors. eta vs tors. theta energy: -46.044 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -553.537708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.537708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.829719 (E_RNA) where: Base-Base interactions energy: -351.435 where: short stacking energy: -162.344 Base-Backbone interact. energy: -1.608 local terms energy: -200.786983 where: bonds (distance) C4'-P energy: -43.529 bonds (distance) P-C4' energy: -43.575 flat angles C4'-P-C4' energy: -43.216 flat angles P-C4'-P energy: -29.586 tors. eta vs tors. theta energy: -40.882 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -519.821530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.821530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.276366 (E_RNA) where: Base-Base interactions energy: -327.224 where: short stacking energy: -169.352 Base-Backbone interact. energy: -0.455 local terms energy: -192.597396 where: bonds (distance) C4'-P energy: -37.883 bonds (distance) P-C4' energy: -42.126 flat angles C4'-P-C4' energy: -44.807 flat angles P-C4'-P energy: -27.744 tors. eta vs tors. theta energy: -40.037 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -477.394792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.394792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.721805 (E_RNA) where: Base-Base interactions energy: -288.443 where: short stacking energy: -143.519 Base-Backbone interact. energy: -0.075 local terms energy: -189.203767 where: bonds (distance) C4'-P energy: -40.923 bonds (distance) P-C4' energy: -43.119 flat angles C4'-P-C4' energy: -34.066 flat angles P-C4'-P energy: -30.386 tors. eta vs tors. theta energy: -40.710 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -475.838737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.838737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.111733 (E_RNA) where: Base-Base interactions energy: -300.280 where: short stacking energy: -134.292 Base-Backbone interact. energy: -2.514 local terms energy: -173.318148 where: bonds (distance) C4'-P energy: -38.653 bonds (distance) P-C4' energy: -29.876 flat angles C4'-P-C4' energy: -39.944 flat angles P-C4'-P energy: -35.973 tors. eta vs tors. theta energy: -28.872 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -488.603297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.603297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.020194 (E_RNA) where: Base-Base interactions energy: -314.861 where: short stacking energy: -146.076 Base-Backbone interact. energy: -0.018 local terms energy: -174.141190 where: bonds (distance) C4'-P energy: -32.743 bonds (distance) P-C4' energy: -28.322 flat angles C4'-P-C4' energy: -43.215 flat angles P-C4'-P energy: -36.130 tors. eta vs tors. theta energy: -33.730 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -428.475950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.475950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.897161 (E_RNA) where: Base-Base interactions energy: -265.059 where: short stacking energy: -114.564 Base-Backbone interact. energy: 1.246 local terms energy: -165.084600 where: bonds (distance) C4'-P energy: -46.449 bonds (distance) P-C4' energy: -45.230 flat angles C4'-P-C4' energy: -29.551 flat angles P-C4'-P energy: -23.000 tors. eta vs tors. theta energy: -20.855 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -755.971178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.971178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.181166 (E_RNA) where: Base-Base interactions energy: -502.597 where: short stacking energy: -215.971 Base-Backbone interact. energy: -3.445 local terms energy: -250.139644 where: bonds (distance) C4'-P energy: -47.365 bonds (distance) P-C4' energy: -43.934 flat angles C4'-P-C4' energy: -52.101 flat angles P-C4'-P energy: -40.649 tors. eta vs tors. theta energy: -66.090 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -636.692545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.692545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.183669 (E_RNA) where: Base-Base interactions energy: -410.591 where: short stacking energy: -190.695 Base-Backbone interact. energy: 0.904 local terms energy: -228.496524 where: bonds (distance) C4'-P energy: -45.708 bonds (distance) P-C4' energy: -44.265 flat angles C4'-P-C4' energy: -50.636 flat angles P-C4'-P energy: -33.727 tors. eta vs tors. theta energy: -54.160 Dist. restrs. and SS energy: 1.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -606.068892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.068892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.087647 (E_RNA) where: Base-Base interactions energy: -392.291 where: short stacking energy: -198.415 Base-Backbone interact. energy: -0.716 local terms energy: -214.079946 where: bonds (distance) C4'-P energy: -45.019 bonds (distance) P-C4' energy: -48.449 flat angles C4'-P-C4' energy: -42.396 flat angles P-C4'-P energy: -23.420 tors. eta vs tors. theta energy: -54.796 Dist. restrs. and SS energy: 1.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -569.627143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.627143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.988118 (E_RNA) where: Base-Base interactions energy: -357.393 where: short stacking energy: -182.243 Base-Backbone interact. energy: -1.256 local terms energy: -212.339387 where: bonds (distance) C4'-P energy: -43.049 bonds (distance) P-C4' energy: -44.443 flat angles C4'-P-C4' energy: -42.503 flat angles P-C4'-P energy: -31.538 tors. eta vs tors. theta energy: -50.807 Dist. restrs. and SS energy: 1.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -547.557581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.557581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.857659 (E_RNA) where: Base-Base interactions energy: -348.421 where: short stacking energy: -181.277 Base-Backbone interact. energy: -0.500 local terms energy: -198.936677 where: bonds (distance) C4'-P energy: -48.527 bonds (distance) P-C4' energy: -39.135 flat angles C4'-P-C4' energy: -49.442 flat angles P-C4'-P energy: -13.006 tors. eta vs tors. theta energy: -48.826 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -505.405431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.405431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.801800 (E_RNA) where: Base-Base interactions energy: -316.048 where: short stacking energy: -147.507 Base-Backbone interact. energy: -1.370 local terms energy: -188.383379 where: bonds (distance) C4'-P energy: -44.763 bonds (distance) P-C4' energy: -46.190 flat angles C4'-P-C4' energy: -44.695 flat angles P-C4'-P energy: -18.103 tors. eta vs tors. theta energy: -34.632 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -473.181495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.181495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.726614 (E_RNA) where: Base-Base interactions energy: -287.828 where: short stacking energy: -132.422 Base-Backbone interact. energy: -0.731 local terms energy: -186.167808 where: bonds (distance) C4'-P energy: -42.935 bonds (distance) P-C4' energy: -42.125 flat angles C4'-P-C4' energy: -41.842 flat angles P-C4'-P energy: -31.077 tors. eta vs tors. theta energy: -28.189 Dist. restrs. and SS energy: 1.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -470.898974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.898974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.411327 (E_RNA) where: Base-Base interactions energy: -286.200 where: short stacking energy: -135.916 Base-Backbone interact. energy: -0.971 local terms energy: -184.240951 where: bonds (distance) C4'-P energy: -41.149 bonds (distance) P-C4' energy: -37.508 flat angles C4'-P-C4' energy: -41.263 flat angles P-C4'-P energy: -27.933 tors. eta vs tors. theta energy: -36.388 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -469.241514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.241514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.731301 (E_RNA) where: Base-Base interactions energy: -290.850 where: short stacking energy: -142.443 Base-Backbone interact. energy: -0.480 local terms energy: -178.401170 where: bonds (distance) C4'-P energy: -40.268 bonds (distance) P-C4' energy: -40.684 flat angles C4'-P-C4' energy: -44.451 flat angles P-C4'-P energy: -23.463 tors. eta vs tors. theta energy: -29.534 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -426.974575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.974575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.414338 (E_RNA) where: Base-Base interactions energy: -272.701 where: short stacking energy: -124.674 Base-Backbone interact. energy: -0.857 local terms energy: -153.856083 where: bonds (distance) C4'-P energy: -35.966 bonds (distance) P-C4' energy: -31.181 flat angles C4'-P-C4' energy: -41.292 flat angles P-C4'-P energy: -24.314 tors. eta vs tors. theta energy: -21.103 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -729.913322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.913322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.197767 (E_RNA) where: Base-Base interactions energy: -489.495 where: short stacking energy: -227.581 Base-Backbone interact. energy: -2.104 local terms energy: -238.599143 where: bonds (distance) C4'-P energy: -40.333 bonds (distance) P-C4' energy: -36.084 flat angles C4'-P-C4' energy: -52.515 flat angles P-C4'-P energy: -41.998 tors. eta vs tors. theta energy: -67.668 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -664.143352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.143352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.441774 (E_RNA) where: Base-Base interactions energy: -433.565 where: short stacking energy: -202.010 Base-Backbone interact. energy: -0.348 local terms energy: -230.528849 where: bonds (distance) C4'-P energy: -44.665 bonds (distance) P-C4' energy: -50.733 flat angles C4'-P-C4' energy: -43.454 flat angles P-C4'-P energy: -35.850 tors. eta vs tors. theta energy: -55.826 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -594.611641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.611641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.534234 (E_RNA) where: Base-Base interactions energy: -372.819 where: short stacking energy: -198.390 Base-Backbone interact. energy: 0.259 local terms energy: -222.973909 where: bonds (distance) C4'-P energy: -40.029 bonds (distance) P-C4' energy: -50.063 flat angles C4'-P-C4' energy: -42.941 flat angles P-C4'-P energy: -33.160 tors. eta vs tors. theta energy: -56.781 Dist. restrs. and SS energy: 0.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -582.731745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.731745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.997348 (E_RNA) where: Base-Base interactions energy: -377.628 where: short stacking energy: -192.901 Base-Backbone interact. energy: -0.111 local terms energy: -205.257823 where: bonds (distance) C4'-P energy: -36.760 bonds (distance) P-C4' energy: -39.786 flat angles C4'-P-C4' energy: -50.660 flat angles P-C4'-P energy: -23.813 tors. eta vs tors. theta energy: -54.238 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -558.246644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.246644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.550997 (E_RNA) where: Base-Base interactions energy: -340.100 where: short stacking energy: -174.153 Base-Backbone interact. energy: -0.209 local terms energy: -218.242688 where: bonds (distance) C4'-P energy: -51.400 bonds (distance) P-C4' energy: -45.969 flat angles C4'-P-C4' energy: -43.047 flat angles P-C4'-P energy: -28.157 tors. eta vs tors. theta energy: -49.670 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -493.171690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.171690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.320489 (E_RNA) where: Base-Base interactions energy: -300.159 where: short stacking energy: -136.560 Base-Backbone interact. energy: -0.956 local terms energy: -193.205761 where: bonds (distance) C4'-P energy: -40.326 bonds (distance) P-C4' energy: -46.703 flat angles C4'-P-C4' energy: -44.570 flat angles P-C4'-P energy: -32.456 tors. eta vs tors. theta energy: -29.151 Dist. restrs. and SS energy: 1.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -510.101253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.101253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.578687 (E_RNA) where: Base-Base interactions energy: -319.498 where: short stacking energy: -149.626 Base-Backbone interact. energy: 1.109 local terms energy: -192.189278 where: bonds (distance) C4'-P energy: -45.517 bonds (distance) P-C4' energy: -42.993 flat angles C4'-P-C4' energy: -35.459 flat angles P-C4'-P energy: -30.407 tors. eta vs tors. theta energy: -37.814 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -485.797406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.797406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.021571 (E_RNA) where: Base-Base interactions energy: -296.864 where: short stacking energy: -133.554 Base-Backbone interact. energy: -0.157 local terms energy: -189.000965 where: bonds (distance) C4'-P energy: -49.010 bonds (distance) P-C4' energy: -38.905 flat angles C4'-P-C4' energy: -35.385 flat angles P-C4'-P energy: -29.316 tors. eta vs tors. theta energy: -36.385 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -450.217207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.217207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.338367 (E_RNA) where: Base-Base interactions energy: -279.312 where: short stacking energy: -140.190 Base-Backbone interact. energy: -0.457 local terms energy: -170.569657 where: bonds (distance) C4'-P energy: -34.896 bonds (distance) P-C4' energy: -37.772 flat angles C4'-P-C4' energy: -40.099 flat angles P-C4'-P energy: -16.473 tors. eta vs tors. theta energy: -41.330 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -418.243737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.243737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.765743 (E_RNA) where: Base-Base interactions energy: -273.445 where: short stacking energy: -118.899 Base-Backbone interact. energy: 2.668 local terms energy: -147.988755 where: bonds (distance) C4'-P energy: -26.084 bonds (distance) P-C4' energy: -35.210 flat angles C4'-P-C4' energy: -40.304 flat angles P-C4'-P energy: -26.366 tors. eta vs tors. theta energy: -20.024 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -733.870671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.870671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.386309 (E_RNA) where: Base-Base interactions energy: -487.519 where: short stacking energy: -230.658 Base-Backbone interact. energy: -2.242 local terms energy: -244.625535 where: bonds (distance) C4'-P energy: -49.848 bonds (distance) P-C4' energy: -43.434 flat angles C4'-P-C4' energy: -47.614 flat angles P-C4'-P energy: -32.183 tors. eta vs tors. theta energy: -71.547 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -644.715417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.715417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.884152 (E_RNA) where: Base-Base interactions energy: -421.124 where: short stacking energy: -196.137 Base-Backbone interact. energy: -0.721 local terms energy: -224.039293 where: bonds (distance) C4'-P energy: -43.699 bonds (distance) P-C4' energy: -46.218 flat angles C4'-P-C4' energy: -48.696 flat angles P-C4'-P energy: -34.594 tors. eta vs tors. theta energy: -50.832 Dist. restrs. and SS energy: 1.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -596.231612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.231612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.698222 (E_RNA) where: Base-Base interactions energy: -374.839 where: short stacking energy: -194.798 Base-Backbone interact. energy: 0.905 local terms energy: -222.764655 where: bonds (distance) C4'-P energy: -42.439 bonds (distance) P-C4' energy: -49.872 flat angles C4'-P-C4' energy: -46.135 flat angles P-C4'-P energy: -27.588 tors. eta vs tors. theta energy: -56.731 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -552.361515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.361515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.387763 (E_RNA) where: Base-Base interactions energy: -345.735 where: short stacking energy: -175.376 Base-Backbone interact. energy: -0.175 local terms energy: -207.478029 where: bonds (distance) C4'-P energy: -43.136 bonds (distance) P-C4' energy: -48.604 flat angles C4'-P-C4' energy: -46.265 flat angles P-C4'-P energy: -28.349 tors. eta vs tors. theta energy: -41.125 Dist. restrs. and SS energy: 1.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -559.388244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.388244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.854680 (E_RNA) where: Base-Base interactions energy: -352.105 where: short stacking energy: -179.856 Base-Backbone interact. energy: 1.299 local terms energy: -210.048952 where: bonds (distance) C4'-P energy: -46.027 bonds (distance) P-C4' energy: -36.264 flat angles C4'-P-C4' energy: -41.879 flat angles P-C4'-P energy: -39.216 tors. eta vs tors. theta energy: -46.663 Dist. restrs. and SS energy: 1.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -514.342664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.342664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.563258 (E_RNA) where: Base-Base interactions energy: -324.799 where: short stacking energy: -162.927 Base-Backbone interact. energy: -1.178 local terms energy: -188.586185 where: bonds (distance) C4'-P energy: -41.258 bonds (distance) P-C4' energy: -40.076 flat angles C4'-P-C4' energy: -38.942 flat angles P-C4'-P energy: -26.965 tors. eta vs tors. theta energy: -41.344 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -489.510860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.510860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.694774 (E_RNA) where: Base-Base interactions energy: -317.180 where: short stacking energy: -139.732 Base-Backbone interact. energy: -0.388 local terms energy: -172.126634 where: bonds (distance) C4'-P energy: -39.094 bonds (distance) P-C4' energy: -28.663 flat angles C4'-P-C4' energy: -45.556 flat angles P-C4'-P energy: -29.259 tors. eta vs tors. theta energy: -29.555 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -479.683927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.683927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.024294 (E_RNA) where: Base-Base interactions energy: -295.019 where: short stacking energy: -133.155 Base-Backbone interact. energy: -0.986 local terms energy: -184.018831 where: bonds (distance) C4'-P energy: -43.364 bonds (distance) P-C4' energy: -36.984 flat angles C4'-P-C4' energy: -42.998 flat angles P-C4'-P energy: -20.829 tors. eta vs tors. theta energy: -39.844 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -439.543517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.543517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.221304 (E_RNA) where: Base-Base interactions energy: -289.021 where: short stacking energy: -139.944 Base-Backbone interact. energy: -0.010 local terms energy: -151.190787 where: bonds (distance) C4'-P energy: -17.279 bonds (distance) P-C4' energy: -41.016 flat angles C4'-P-C4' energy: -31.521 flat angles P-C4'-P energy: -32.473 tors. eta vs tors. theta energy: -28.901 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -425.861798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.861798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.499209 (E_RNA) where: Base-Base interactions energy: -265.157 where: short stacking energy: -120.651 Base-Backbone interact. energy: -0.687 local terms energy: -160.655493 where: bonds (distance) C4'-P energy: -43.169 bonds (distance) P-C4' energy: -33.429 flat angles C4'-P-C4' energy: -41.298 flat angles P-C4'-P energy: -15.327 tors. eta vs tors. theta energy: -27.433 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -722.867545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.867545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.032594 (E_RNA) where: Base-Base interactions energy: -489.193 where: short stacking energy: -211.329 Base-Backbone interact. energy: -1.156 local terms energy: -232.684116 where: bonds (distance) C4'-P energy: -52.929 bonds (distance) P-C4' energy: -40.121 flat angles C4'-P-C4' energy: -46.382 flat angles P-C4'-P energy: -33.575 tors. eta vs tors. theta energy: -59.676 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -649.474772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.474772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.615628 (E_RNA) where: Base-Base interactions energy: -423.202 where: short stacking energy: -201.889 Base-Backbone interact. energy: 0.689 local terms energy: -227.102488 where: bonds (distance) C4'-P energy: -48.188 bonds (distance) P-C4' energy: -41.978 flat angles C4'-P-C4' energy: -44.553 flat angles P-C4'-P energy: -38.091 tors. eta vs tors. theta energy: -54.292 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -607.094023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.094023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.792158 (E_RNA) where: Base-Base interactions energy: -390.651 where: short stacking energy: -195.925 Base-Backbone interact. energy: 3.081 local terms energy: -220.222112 where: bonds (distance) C4'-P energy: -45.033 bonds (distance) P-C4' energy: -41.296 flat angles C4'-P-C4' energy: -45.363 flat angles P-C4'-P energy: -31.209 tors. eta vs tors. theta energy: -57.321 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -536.659880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.659880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.059083 (E_RNA) where: Base-Base interactions energy: -326.954 where: short stacking energy: -174.581 Base-Backbone interact. energy: -0.967 local terms energy: -209.138896 where: bonds (distance) C4'-P energy: -43.399 bonds (distance) P-C4' energy: -46.366 flat angles C4'-P-C4' energy: -51.809 flat angles P-C4'-P energy: -31.247 tors. eta vs tors. theta energy: -36.318 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -538.150955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.150955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.887488 (E_RNA) where: Base-Base interactions energy: -345.785 where: short stacking energy: -177.993 Base-Backbone interact. energy: -0.496 local terms energy: -192.606678 where: bonds (distance) C4'-P energy: -39.013 bonds (distance) P-C4' energy: -45.666 flat angles C4'-P-C4' energy: -43.374 flat angles P-C4'-P energy: -25.482 tors. eta vs tors. theta energy: -39.072 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -498.332564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.332564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.444174 (E_RNA) where: Base-Base interactions energy: -316.358 where: short stacking energy: -153.523 Base-Backbone interact. energy: -0.139 local terms energy: -181.947476 where: bonds (distance) C4'-P energy: -37.182 bonds (distance) P-C4' energy: -44.399 flat angles C4'-P-C4' energy: -34.023 flat angles P-C4'-P energy: -28.024 tors. eta vs tors. theta energy: -38.319 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -469.854026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.854026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.250039 (E_RNA) where: Base-Base interactions energy: -295.978 where: short stacking energy: -135.653 Base-Backbone interact. energy: -0.481 local terms energy: -173.790785 where: bonds (distance) C4'-P energy: -38.794 bonds (distance) P-C4' energy: -36.605 flat angles C4'-P-C4' energy: -32.440 flat angles P-C4'-P energy: -31.826 tors. eta vs tors. theta energy: -34.126 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -478.286874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.286874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.748023 (E_RNA) where: Base-Base interactions energy: -302.004 where: short stacking energy: -138.837 Base-Backbone interact. energy: 2.682 local terms energy: -179.425290 where: bonds (distance) C4'-P energy: -36.660 bonds (distance) P-C4' energy: -46.286 flat angles C4'-P-C4' energy: -43.548 flat angles P-C4'-P energy: -22.598 tors. eta vs tors. theta energy: -30.334 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -411.697517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.697517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.897103 (E_RNA) where: Base-Base interactions energy: -252.942 where: short stacking energy: -114.978 Base-Backbone interact. energy: 0.030 local terms energy: -159.985098 where: bonds (distance) C4'-P energy: -37.683 bonds (distance) P-C4' energy: -37.408 flat angles C4'-P-C4' energy: -38.727 flat angles P-C4'-P energy: -25.384 tors. eta vs tors. theta energy: -20.784 Dist. restrs. and SS energy: 1.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -419.125390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.125390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.715610 (E_RNA) where: Base-Base interactions energy: -251.660 where: short stacking energy: -118.325 Base-Backbone interact. energy: 1.919 local terms energy: -169.973715 where: bonds (distance) C4'-P energy: -43.372 bonds (distance) P-C4' energy: -43.883 flat angles C4'-P-C4' energy: -42.155 flat angles P-C4'-P energy: -19.731 tors. eta vs tors. theta energy: -20.833 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -733.707235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.707235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.195794 (E_RNA) where: Base-Base interactions energy: -501.551 where: short stacking energy: -223.625 Base-Backbone interact. energy: -1.916 local terms energy: -230.728960 where: bonds (distance) C4'-P energy: -38.812 bonds (distance) P-C4' energy: -45.979 flat angles C4'-P-C4' energy: -45.742 flat angles P-C4'-P energy: -34.866 tors. eta vs tors. theta energy: -65.329 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -651.336375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.336375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.819652 (E_RNA) where: Base-Base interactions energy: -422.055 where: short stacking energy: -198.499 Base-Backbone interact. energy: -0.772 local terms energy: -228.993505 where: bonds (distance) C4'-P energy: -41.686 bonds (distance) P-C4' energy: -50.215 flat angles C4'-P-C4' energy: -49.621 flat angles P-C4'-P energy: -34.604 tors. eta vs tors. theta energy: -52.868 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -587.465733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.465733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.485984 (E_RNA) where: Base-Base interactions energy: -364.431 where: short stacking energy: -194.200 Base-Backbone interact. energy: -1.250 local terms energy: -221.805283 where: bonds (distance) C4'-P energy: -42.114 bonds (distance) P-C4' energy: -45.086 flat angles C4'-P-C4' energy: -52.128 flat angles P-C4'-P energy: -33.756 tors. eta vs tors. theta energy: -48.721 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -574.580885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.580885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.736237 (E_RNA) where: Base-Base interactions energy: -342.550 where: short stacking energy: -173.565 Base-Backbone interact. energy: -0.076 local terms energy: -233.110626 where: bonds (distance) C4'-P energy: -47.740 bonds (distance) P-C4' energy: -43.575 flat angles C4'-P-C4' energy: -54.633 flat angles P-C4'-P energy: -34.292 tors. eta vs tors. theta energy: -52.870 Dist. restrs. and SS energy: 1.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -527.324722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.324722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.466337 (E_RNA) where: Base-Base interactions energy: -340.247 where: short stacking energy: -153.153 Base-Backbone interact. energy: 2.300 local terms energy: -189.519019 where: bonds (distance) C4'-P energy: -38.088 bonds (distance) P-C4' energy: -42.035 flat angles C4'-P-C4' energy: -41.967 flat angles P-C4'-P energy: -29.876 tors. eta vs tors. theta energy: -37.553 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -506.326058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.326058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.577609 (E_RNA) where: Base-Base interactions energy: -324.175 where: short stacking energy: -158.979 Base-Backbone interact. energy: 0.029 local terms energy: -182.431698 where: bonds (distance) C4'-P energy: -33.385 bonds (distance) P-C4' energy: -44.960 flat angles C4'-P-C4' energy: -39.143 flat angles P-C4'-P energy: -25.296 tors. eta vs tors. theta energy: -39.647 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -461.264042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.264042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.852052 (E_RNA) where: Base-Base interactions energy: -270.102 where: short stacking energy: -130.630 Base-Backbone interact. energy: -0.486 local terms energy: -191.264423 where: bonds (distance) C4'-P energy: -39.093 bonds (distance) P-C4' energy: -46.089 flat angles C4'-P-C4' energy: -40.296 flat angles P-C4'-P energy: -32.404 tors. eta vs tors. theta energy: -33.383 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -453.476071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.476071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.798699 (E_RNA) where: Base-Base interactions energy: -280.209 where: short stacking energy: -125.063 Base-Backbone interact. energy: 4.749 local terms energy: -179.337822 where: bonds (distance) C4'-P energy: -39.995 bonds (distance) P-C4' energy: -36.366 flat angles C4'-P-C4' energy: -45.817 flat angles P-C4'-P energy: -25.039 tors. eta vs tors. theta energy: -32.120 Dist. restrs. and SS energy: 1.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -443.680643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.680643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.512763 (E_RNA) where: Base-Base interactions energy: -280.640 where: short stacking energy: -118.656 Base-Backbone interact. energy: 0.157 local terms energy: -165.029845 where: bonds (distance) C4'-P energy: -25.564 bonds (distance) P-C4' energy: -42.645 flat angles C4'-P-C4' energy: -44.033 flat angles P-C4'-P energy: -27.994 tors. eta vs tors. theta energy: -24.794 Dist. restrs. and SS energy: 1.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -405.134694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.134694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.809354 (E_RNA) where: Base-Base interactions energy: -242.889 where: short stacking energy: -115.088 Base-Backbone interact. energy: 2.023 local terms energy: -164.943184 where: bonds (distance) C4'-P energy: -36.031 bonds (distance) P-C4' energy: -40.640 flat angles C4'-P-C4' energy: -36.378 flat angles P-C4'-P energy: -26.807 tors. eta vs tors. theta energy: -25.088 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -745.070758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.070758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.507647 (E_RNA) where: Base-Base interactions energy: -499.023 where: short stacking energy: -223.073 Base-Backbone interact. energy: 0.613 local terms energy: -247.098140 where: bonds (distance) C4'-P energy: -47.964 bonds (distance) P-C4' energy: -45.259 flat angles C4'-P-C4' energy: -51.226 flat angles P-C4'-P energy: -32.315 tors. eta vs tors. theta energy: -70.334 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -660.016345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.016345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.735438 (E_RNA) where: Base-Base interactions energy: -432.387 where: short stacking energy: -209.696 Base-Backbone interact. energy: -1.869 local terms energy: -226.479886 where: bonds (distance) C4'-P energy: -46.321 bonds (distance) P-C4' energy: -47.584 flat angles C4'-P-C4' energy: -50.307 flat angles P-C4'-P energy: -22.149 tors. eta vs tors. theta energy: -60.120 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -597.123116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.123116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.353659 (E_RNA) where: Base-Base interactions energy: -386.723 where: short stacking energy: -192.198 Base-Backbone interact. energy: -0.995 local terms energy: -209.635711 where: bonds (distance) C4'-P energy: -44.062 bonds (distance) P-C4' energy: -41.106 flat angles C4'-P-C4' energy: -49.310 flat angles P-C4'-P energy: -18.407 tors. eta vs tors. theta energy: -56.751 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -581.357355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.357355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.822899 (E_RNA) where: Base-Base interactions energy: -350.129 where: short stacking energy: -191.594 Base-Backbone interact. energy: -1.270 local terms energy: -230.424160 where: bonds (distance) C4'-P energy: -50.391 bonds (distance) P-C4' energy: -33.870 flat angles C4'-P-C4' energy: -48.442 flat angles P-C4'-P energy: -34.350 tors. eta vs tors. theta energy: -63.371 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -537.519389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.519389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.218013 (E_RNA) where: Base-Base interactions energy: -334.891 where: short stacking energy: -154.281 Base-Backbone interact. energy: -0.915 local terms energy: -203.412050 where: bonds (distance) C4'-P energy: -44.986 bonds (distance) P-C4' energy: -45.195 flat angles C4'-P-C4' energy: -40.199 flat angles P-C4'-P energy: -29.230 tors. eta vs tors. theta energy: -43.802 Dist. restrs. and SS energy: 1.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -523.575674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.575674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.298817 (E_RNA) where: Base-Base interactions energy: -321.408 where: short stacking energy: -179.612 Base-Backbone interact. energy: -0.373 local terms energy: -202.517562 where: bonds (distance) C4'-P energy: -40.783 bonds (distance) P-C4' energy: -39.380 flat angles C4'-P-C4' energy: -43.851 flat angles P-C4'-P energy: -30.915 tors. eta vs tors. theta energy: -47.589 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -507.112138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.112138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.871683 (E_RNA) where: Base-Base interactions energy: -314.033 where: short stacking energy: -154.163 Base-Backbone interact. energy: 0.213 local terms energy: -194.051486 where: bonds (distance) C4'-P energy: -44.353 bonds (distance) P-C4' energy: -42.498 flat angles C4'-P-C4' energy: -47.829 flat angles P-C4'-P energy: -17.687 tors. eta vs tors. theta energy: -41.684 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -441.117043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.117043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.577760 (E_RNA) where: Base-Base interactions energy: -278.408 where: short stacking energy: -136.480 Base-Backbone interact. energy: -0.825 local terms energy: -162.345279 where: bonds (distance) C4'-P energy: -30.417 bonds (distance) P-C4' energy: -37.887 flat angles C4'-P-C4' energy: -42.941 flat angles P-C4'-P energy: -24.134 tors. eta vs tors. theta energy: -26.966 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -457.145093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.145093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.333841 (E_RNA) where: Base-Base interactions energy: -278.054 where: short stacking energy: -139.908 Base-Backbone interact. energy: 0.896 local terms energy: -180.175305 where: bonds (distance) C4'-P energy: -42.435 bonds (distance) P-C4' energy: -36.540 flat angles C4'-P-C4' energy: -43.943 flat angles P-C4'-P energy: -22.427 tors. eta vs tors. theta energy: -34.831 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -420.968151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.968151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.513816 (E_RNA) where: Base-Base interactions energy: -265.038 where: short stacking energy: -127.066 Base-Backbone interact. energy: 2.027 local terms energy: -158.503217 where: bonds (distance) C4'-P energy: -40.178 bonds (distance) P-C4' energy: -31.031 flat angles C4'-P-C4' energy: -29.358 flat angles P-C4'-P energy: -30.825 tors. eta vs tors. theta energy: -27.112 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -738.057624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.057624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.491815 (E_RNA) where: Base-Base interactions energy: -481.284 where: short stacking energy: -204.985 Base-Backbone interact. energy: -5.387 local terms energy: -251.820899 where: bonds (distance) C4'-P energy: -54.314 bonds (distance) P-C4' energy: -49.366 flat angles C4'-P-C4' energy: -52.049 flat angles P-C4'-P energy: -29.884 tors. eta vs tors. theta energy: -66.209 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -635.073415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.073415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.357269 (E_RNA) where: Base-Base interactions energy: -409.884 where: short stacking energy: -194.432 Base-Backbone interact. energy: -0.739 local terms energy: -224.733970 where: bonds (distance) C4'-P energy: -45.285 bonds (distance) P-C4' energy: -44.369 flat angles C4'-P-C4' energy: -50.813 flat angles P-C4'-P energy: -25.968 tors. eta vs tors. theta energy: -58.298 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -579.501253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.501253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.179198 (E_RNA) where: Base-Base interactions energy: -353.390 where: short stacking energy: -180.693 Base-Backbone interact. energy: 1.300 local terms energy: -229.089180 where: bonds (distance) C4'-P energy: -45.244 bonds (distance) P-C4' energy: -49.540 flat angles C4'-P-C4' energy: -49.326 flat angles P-C4'-P energy: -34.303 tors. eta vs tors. theta energy: -50.675 Dist. restrs. and SS energy: 1.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -554.402842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.402842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.010762 (E_RNA) where: Base-Base interactions energy: -342.299 where: short stacking energy: -166.928 Base-Backbone interact. energy: -0.819 local terms energy: -211.893418 where: bonds (distance) C4'-P energy: -42.898 bonds (distance) P-C4' energy: -36.599 flat angles C4'-P-C4' energy: -47.210 flat angles P-C4'-P energy: -36.482 tors. eta vs tors. theta energy: -48.705 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -550.589433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.589433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.111729 (E_RNA) where: Base-Base interactions energy: -348.696 where: short stacking energy: -169.500 Base-Backbone interact. energy: -0.382 local terms energy: -202.034260 where: bonds (distance) C4'-P energy: -41.650 bonds (distance) P-C4' energy: -45.808 flat angles C4'-P-C4' energy: -44.341 flat angles P-C4'-P energy: -26.168 tors. eta vs tors. theta energy: -44.067 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -527.892335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.892335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.933227 (E_RNA) where: Base-Base interactions energy: -342.510 where: short stacking energy: -175.827 Base-Backbone interact. energy: -0.552 local terms energy: -186.871849 where: bonds (distance) C4'-P energy: -39.473 bonds (distance) P-C4' energy: -39.218 flat angles C4'-P-C4' energy: -46.101 flat angles P-C4'-P energy: -16.903 tors. eta vs tors. theta energy: -45.176 Dist. restrs. and SS energy: 2.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -497.402953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.402953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.783969 (E_RNA) where: Base-Base interactions energy: -308.802 where: short stacking energy: -143.154 Base-Backbone interact. energy: 0.728 local terms energy: -189.709776 where: bonds (distance) C4'-P energy: -36.887 bonds (distance) P-C4' energy: -45.115 flat angles C4'-P-C4' energy: -43.122 flat angles P-C4'-P energy: -31.827 tors. eta vs tors. theta energy: -32.759 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -469.381785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.381785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.897490 (E_RNA) where: Base-Base interactions energy: -292.284 where: short stacking energy: -136.983 Base-Backbone interact. energy: 1.954 local terms energy: -179.566864 where: bonds (distance) C4'-P energy: -43.278 bonds (distance) P-C4' energy: -34.207 flat angles C4'-P-C4' energy: -50.333 flat angles P-C4'-P energy: -22.325 tors. eta vs tors. theta energy: -29.423 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -463.804973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.804973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.503206 (E_RNA) where: Base-Base interactions energy: -300.179 where: short stacking energy: -149.556 Base-Backbone interact. energy: -0.777 local terms energy: -163.547002 where: bonds (distance) C4'-P energy: -35.148 bonds (distance) P-C4' energy: -42.381 flat angles C4'-P-C4' energy: -41.385 flat angles P-C4'-P energy: -22.194 tors. eta vs tors. theta energy: -22.439 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -435.633970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.633970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.560717 (E_RNA) where: Base-Base interactions energy: -268.492 where: short stacking energy: -129.639 Base-Backbone interact. energy: -0.315 local terms energy: -167.753819 where: bonds (distance) C4'-P energy: -37.222 bonds (distance) P-C4' energy: -31.271 flat angles C4'-P-C4' energy: -40.807 flat angles P-C4'-P energy: -24.988 tors. eta vs tors. theta energy: -33.466 Dist. restrs. and SS energy: 0.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -752.189281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.189281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.690286 (E_RNA) where: Base-Base interactions energy: -502.859 where: short stacking energy: -229.593 Base-Backbone interact. energy: -1.975 local terms energy: -247.856548 where: bonds (distance) C4'-P energy: -46.376 bonds (distance) P-C4' energy: -40.310 flat angles C4'-P-C4' energy: -53.080 flat angles P-C4'-P energy: -34.578 tors. eta vs tors. theta energy: -73.513 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -652.550569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.550569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.618078 (E_RNA) where: Base-Base interactions energy: -423.642 where: short stacking energy: -210.744 Base-Backbone interact. energy: -0.486 local terms energy: -228.490059 where: bonds (distance) C4'-P energy: -40.955 bonds (distance) P-C4' energy: -43.366 flat angles C4'-P-C4' energy: -55.657 flat angles P-C4'-P energy: -35.938 tors. eta vs tors. theta energy: -52.574 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -580.595511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.595511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.314426 (E_RNA) where: Base-Base interactions energy: -356.890 where: short stacking energy: -184.821 Base-Backbone interact. energy: -1.240 local terms energy: -224.184604 where: bonds (distance) C4'-P energy: -40.689 bonds (distance) P-C4' energy: -46.731 flat angles C4'-P-C4' energy: -45.528 flat angles P-C4'-P energy: -36.567 tors. eta vs tors. theta energy: -54.670 Dist. restrs. and SS energy: 1.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -556.115822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.115822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.256108 (E_RNA) where: Base-Base interactions energy: -372.018 where: short stacking energy: -179.284 Base-Backbone interact. energy: -0.837 local terms energy: -183.401199 where: bonds (distance) C4'-P energy: -37.259 bonds (distance) P-C4' energy: -37.720 flat angles C4'-P-C4' energy: -41.682 flat angles P-C4'-P energy: -15.797 tors. eta vs tors. theta energy: -50.944 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -537.775603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.775603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.508515 (E_RNA) where: Base-Base interactions energy: -333.744 where: short stacking energy: -162.608 Base-Backbone interact. energy: -0.431 local terms energy: -204.333500 where: bonds (distance) C4'-P energy: -51.466 bonds (distance) P-C4' energy: -40.950 flat angles C4'-P-C4' energy: -46.834 flat angles P-C4'-P energy: -26.167 tors. eta vs tors. theta energy: -38.916 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -530.489847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.489847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.564796 (E_RNA) where: Base-Base interactions energy: -326.187 where: short stacking energy: -146.870 Base-Backbone interact. energy: -0.845 local terms energy: -203.531913 where: bonds (distance) C4'-P energy: -49.398 bonds (distance) P-C4' energy: -43.356 flat angles C4'-P-C4' energy: -47.499 flat angles P-C4'-P energy: -31.846 tors. eta vs tors. theta energy: -31.433 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -500.191472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.191472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.899331 (E_RNA) where: Base-Base interactions energy: -310.116 where: short stacking energy: -155.940 Base-Backbone interact. energy: -2.133 local terms energy: -189.650785 where: bonds (distance) C4'-P energy: -41.523 bonds (distance) P-C4' energy: -44.346 flat angles C4'-P-C4' energy: -35.743 flat angles P-C4'-P energy: -21.380 tors. eta vs tors. theta energy: -46.659 Dist. restrs. and SS energy: 1.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -457.885490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.885490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.293832 (E_RNA) where: Base-Base interactions energy: -278.827 where: short stacking energy: -137.096 Base-Backbone interact. energy: -1.185 local terms energy: -178.281149 where: bonds (distance) C4'-P energy: -38.818 bonds (distance) P-C4' energy: -39.555 flat angles C4'-P-C4' energy: -50.469 flat angles P-C4'-P energy: -25.173 tors. eta vs tors. theta energy: -24.267 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -441.572533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.572533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.802374 (E_RNA) where: Base-Base interactions energy: -274.756 where: short stacking energy: -133.182 Base-Backbone interact. energy: 1.073 local terms energy: -169.119271 where: bonds (distance) C4'-P energy: -38.046 bonds (distance) P-C4' energy: -40.633 flat angles C4'-P-C4' energy: -30.223 flat angles P-C4'-P energy: -24.210 tors. eta vs tors. theta energy: -36.007 Dist. restrs. and SS energy: 1.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -434.415468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.415468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.769778 (E_RNA) where: Base-Base interactions energy: -268.659 where: short stacking energy: -125.586 Base-Backbone interact. energy: -0.092 local terms energy: -166.018515 where: bonds (distance) C4'-P energy: -35.063 bonds (distance) P-C4' energy: -28.204 flat angles C4'-P-C4' energy: -52.352 flat angles P-C4'-P energy: -28.262 tors. eta vs tors. theta energy: -22.137 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -756.810058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.810058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.373242 (E_RNA) where: Base-Base interactions energy: -506.155 where: short stacking energy: -230.052 Base-Backbone interact. energy: -3.069 local terms energy: -248.149657 where: bonds (distance) C4'-P energy: -40.434 bonds (distance) P-C4' energy: -49.160 flat angles C4'-P-C4' energy: -50.318 flat angles P-C4'-P energy: -36.023 tors. eta vs tors. theta energy: -72.214 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -661.082731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.082731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.735648 (E_RNA) where: Base-Base interactions energy: -424.769 where: short stacking energy: -205.230 Base-Backbone interact. energy: -2.051 local terms energy: -234.915201 where: bonds (distance) C4'-P energy: -42.790 bonds (distance) P-C4' energy: -42.162 flat angles C4'-P-C4' energy: -53.740 flat angles P-C4'-P energy: -39.877 tors. eta vs tors. theta energy: -56.346 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -575.712546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.712546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.248872 (E_RNA) where: Base-Base interactions energy: -356.412 where: short stacking energy: -183.706 Base-Backbone interact. energy: 1.501 local terms energy: -221.338040 where: bonds (distance) C4'-P energy: -43.850 bonds (distance) P-C4' energy: -47.004 flat angles C4'-P-C4' energy: -51.821 flat angles P-C4'-P energy: -27.997 tors. eta vs tors. theta energy: -50.666 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -584.293460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.293460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.015025 (E_RNA) where: Base-Base interactions energy: -361.324 where: short stacking energy: -180.776 Base-Backbone interact. energy: -0.173 local terms energy: -224.517667 where: bonds (distance) C4'-P energy: -38.657 bonds (distance) P-C4' energy: -53.217 flat angles C4'-P-C4' energy: -44.678 flat angles P-C4'-P energy: -26.982 tors. eta vs tors. theta energy: -60.984 Dist. restrs. and SS energy: 1.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -527.860348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.860348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.751905 (E_RNA) where: Base-Base interactions energy: -341.890 where: short stacking energy: -171.925 Base-Backbone interact. energy: -1.122 local terms energy: -186.739381 where: bonds (distance) C4'-P energy: -38.838 bonds (distance) P-C4' energy: -46.573 flat angles C4'-P-C4' energy: -40.604 flat angles P-C4'-P energy: -20.538 tors. eta vs tors. theta energy: -40.187 Dist. restrs. and SS energy: 1.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -537.741231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.741231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.838410 (E_RNA) where: Base-Base interactions energy: -315.410 where: short stacking energy: -153.231 Base-Backbone interact. energy: -0.814 local terms energy: -221.614362 where: bonds (distance) C4'-P energy: -47.825 bonds (distance) P-C4' energy: -45.964 flat angles C4'-P-C4' energy: -47.372 flat angles P-C4'-P energy: -29.413 tors. eta vs tors. theta energy: -51.042 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -484.290844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.290844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.276598 (E_RNA) where: Base-Base interactions energy: -314.723 where: short stacking energy: -158.700 Base-Backbone interact. energy: 0.040 local terms energy: -170.593436 where: bonds (distance) C4'-P energy: -32.272 bonds (distance) P-C4' energy: -38.309 flat angles C4'-P-C4' energy: -36.925 flat angles P-C4'-P energy: -22.571 tors. eta vs tors. theta energy: -40.518 Dist. restrs. and SS energy: 0.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -464.905207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.905207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.067634 (E_RNA) where: Base-Base interactions energy: -275.518 where: short stacking energy: -117.896 Base-Backbone interact. energy: -0.783 local terms energy: -189.766232 where: bonds (distance) C4'-P energy: -40.387 bonds (distance) P-C4' energy: -43.024 flat angles C4'-P-C4' energy: -38.112 flat angles P-C4'-P energy: -35.237 tors. eta vs tors. theta energy: -33.006 Dist. restrs. and SS energy: 1.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -445.740938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.740938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.860041 (E_RNA) where: Base-Base interactions energy: -281.765 where: short stacking energy: -146.462 Base-Backbone interact. energy: -0.352 local terms energy: -163.743494 where: bonds (distance) C4'-P energy: -31.258 bonds (distance) P-C4' energy: -32.823 flat angles C4'-P-C4' energy: -41.927 flat angles P-C4'-P energy: -29.676 tors. eta vs tors. theta energy: -28.060 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -442.492012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.492012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.045392 (E_RNA) where: Base-Base interactions energy: -267.375 where: short stacking energy: -134.456 Base-Backbone interact. energy: -0.592 local terms energy: -175.079242 where: bonds (distance) C4'-P energy: -35.269 bonds (distance) P-C4' energy: -35.633 flat angles C4'-P-C4' energy: -39.355 flat angles P-C4'-P energy: -30.036 tors. eta vs tors. theta energy: -34.786 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -738.322157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.322157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.862896 (E_RNA) where: Base-Base interactions energy: -493.863 where: short stacking energy: -207.608 Base-Backbone interact. energy: -2.881 local terms energy: -242.118395 where: bonds (distance) C4'-P energy: -49.470 bonds (distance) P-C4' energy: -45.824 flat angles C4'-P-C4' energy: -49.083 flat angles P-C4'-P energy: -38.267 tors. eta vs tors. theta energy: -59.475 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -692.582883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.582883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.541594 (E_RNA) where: Base-Base interactions energy: -442.636 where: short stacking energy: -210.353 Base-Backbone interact. energy: -2.102 local terms energy: -248.803199 where: bonds (distance) C4'-P energy: -48.738 bonds (distance) P-C4' energy: -49.183 flat angles C4'-P-C4' energy: -47.832 flat angles P-C4'-P energy: -38.229 tors. eta vs tors. theta energy: -64.821 Dist. restrs. and SS energy: 0.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -578.461752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.461752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.769080 (E_RNA) where: Base-Base interactions energy: -354.290 where: short stacking energy: -181.787 Base-Backbone interact. energy: -0.524 local terms energy: -223.954397 where: bonds (distance) C4'-P energy: -45.642 bonds (distance) P-C4' energy: -49.699 flat angles C4'-P-C4' energy: -47.335 flat angles P-C4'-P energy: -31.211 tors. eta vs tors. theta energy: -50.067 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -586.395482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.395482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.812148 (E_RNA) where: Base-Base interactions energy: -357.359 where: short stacking energy: -189.305 Base-Backbone interact. energy: -0.847 local terms energy: -228.605276 where: bonds (distance) C4'-P energy: -46.871 bonds (distance) P-C4' energy: -48.528 flat angles C4'-P-C4' energy: -52.305 flat angles P-C4'-P energy: -33.798 tors. eta vs tors. theta energy: -47.103 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -547.670911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.670911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.236376 (E_RNA) where: Base-Base interactions energy: -343.167 where: short stacking energy: -169.690 Base-Backbone interact. energy: -0.352 local terms energy: -204.716686 where: bonds (distance) C4'-P energy: -44.410 bonds (distance) P-C4' energy: -46.746 flat angles C4'-P-C4' energy: -43.473 flat angles P-C4'-P energy: -25.333 tors. eta vs tors. theta energy: -44.756 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -496.375793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.375793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.113812 (E_RNA) where: Base-Base interactions energy: -286.648 where: short stacking energy: -140.891 Base-Backbone interact. energy: 1.197 local terms energy: -211.663278 where: bonds (distance) C4'-P energy: -45.233 bonds (distance) P-C4' energy: -51.572 flat angles C4'-P-C4' energy: -52.876 flat angles P-C4'-P energy: -28.539 tors. eta vs tors. theta energy: -33.444 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -523.703096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.703096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.408793 (E_RNA) where: Base-Base interactions energy: -341.384 where: short stacking energy: -162.926 Base-Backbone interact. energy: -0.803 local terms energy: -182.221970 where: bonds (distance) C4'-P energy: -34.298 bonds (distance) P-C4' energy: -42.163 flat angles C4'-P-C4' energy: -44.633 flat angles P-C4'-P energy: -11.692 tors. eta vs tors. theta energy: -49.436 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -458.677635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.677635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.182665 (E_RNA) where: Base-Base interactions energy: -280.744 where: short stacking energy: -129.895 Base-Backbone interact. energy: 0.870 local terms energy: -179.309258 where: bonds (distance) C4'-P energy: -36.999 bonds (distance) P-C4' energy: -38.717 flat angles C4'-P-C4' energy: -37.632 flat angles P-C4'-P energy: -29.571 tors. eta vs tors. theta energy: -36.390 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -450.794698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.794698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.083071 (E_RNA) where: Base-Base interactions energy: -281.105 where: short stacking energy: -143.874 Base-Backbone interact. energy: 1.445 local terms energy: -172.422261 where: bonds (distance) C4'-P energy: -40.759 bonds (distance) P-C4' energy: -35.017 flat angles C4'-P-C4' energy: -41.745 flat angles P-C4'-P energy: -25.653 tors. eta vs tors. theta energy: -29.248 Dist. restrs. and SS energy: 1.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -415.463988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.463988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.144443 (E_RNA) where: Base-Base interactions energy: -255.733 where: short stacking energy: -114.713 Base-Backbone interact. energy: -0.412 local terms energy: -159.999436 where: bonds (distance) C4'-P energy: -41.841 bonds (distance) P-C4' energy: -40.132 flat angles C4'-P-C4' energy: -39.792 flat angles P-C4'-P energy: -21.408 tors. eta vs tors. theta energy: -16.826 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -715.889363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.889363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.518275 (E_RNA) where: Base-Base interactions energy: -464.691 where: short stacking energy: -238.466 Base-Backbone interact. energy: -0.898 local terms energy: -250.929580 where: bonds (distance) C4'-P energy: -42.988 bonds (distance) P-C4' energy: -50.948 flat angles C4'-P-C4' energy: -50.535 flat angles P-C4'-P energy: -38.594 tors. eta vs tors. theta energy: -67.865 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -720.173923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.173923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.378765 (E_RNA) where: Base-Base interactions energy: -483.766 where: short stacking energy: -211.181 Base-Backbone interact. energy: -1.656 local terms energy: -234.957576 where: bonds (distance) C4'-P energy: -40.118 bonds (distance) P-C4' energy: -41.969 flat angles C4'-P-C4' energy: -53.226 flat angles P-C4'-P energy: -36.027 tors. eta vs tors. theta energy: -63.617 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -592.681877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.681877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.805706 (E_RNA) where: Base-Base interactions energy: -359.986 where: short stacking energy: -213.105 Base-Backbone interact. energy: -0.233 local terms energy: -232.587276 where: bonds (distance) C4'-P energy: -46.731 bonds (distance) P-C4' energy: -40.197 flat angles C4'-P-C4' energy: -51.032 flat angles P-C4'-P energy: -31.156 tors. eta vs tors. theta energy: -63.471 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -553.349660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.349660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.630608 (E_RNA) where: Base-Base interactions energy: -343.183 where: short stacking energy: -166.427 Base-Backbone interact. energy: -0.521 local terms energy: -210.926582 where: bonds (distance) C4'-P energy: -44.574 bonds (distance) P-C4' energy: -47.429 flat angles C4'-P-C4' energy: -50.546 flat angles P-C4'-P energy: -21.355 tors. eta vs tors. theta energy: -47.022 Dist. restrs. and SS energy: 1.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -563.727898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.727898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.054325 (E_RNA) where: Base-Base interactions energy: -353.240 where: short stacking energy: -173.257 Base-Backbone interact. energy: -0.381 local terms energy: -210.433026 where: bonds (distance) C4'-P energy: -38.633 bonds (distance) P-C4' energy: -36.851 flat angles C4'-P-C4' energy: -52.550 flat angles P-C4'-P energy: -26.403 tors. eta vs tors. theta energy: -55.995 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -509.335894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.335894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.598736 (E_RNA) where: Base-Base interactions energy: -319.255 where: short stacking energy: -149.302 Base-Backbone interact. energy: -0.713 local terms energy: -190.629807 where: bonds (distance) C4'-P energy: -45.602 bonds (distance) P-C4' energy: -40.666 flat angles C4'-P-C4' energy: -44.647 flat angles P-C4'-P energy: -22.387 tors. eta vs tors. theta energy: -37.327 Dist. restrs. and SS energy: 1.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -487.422058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.422058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.155415 (E_RNA) where: Base-Base interactions energy: -304.394 where: short stacking energy: -136.979 Base-Backbone interact. energy: -0.498 local terms energy: -183.263611 where: bonds (distance) C4'-P energy: -39.445 bonds (distance) P-C4' energy: -41.503 flat angles C4'-P-C4' energy: -45.730 flat angles P-C4'-P energy: -28.492 tors. eta vs tors. theta energy: -28.094 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -478.999475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.999475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.537820 (E_RNA) where: Base-Base interactions energy: -309.445 where: short stacking energy: -147.166 Base-Backbone interact. energy: -1.147 local terms energy: -168.945804 where: bonds (distance) C4'-P energy: -26.918 bonds (distance) P-C4' energy: -38.354 flat angles C4'-P-C4' energy: -36.600 flat angles P-C4'-P energy: -31.174 tors. eta vs tors. theta energy: -35.900 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -430.407068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.407068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.006669 (E_RNA) where: Base-Base interactions energy: -273.738 where: short stacking energy: -132.929 Base-Backbone interact. energy: 1.166 local terms energy: -158.434887 where: bonds (distance) C4'-P energy: -31.806 bonds (distance) P-C4' energy: -44.927 flat angles C4'-P-C4' energy: -34.349 flat angles P-C4'-P energy: -21.890 tors. eta vs tors. theta energy: -25.462 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -413.758661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.758661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.211209 (E_RNA) where: Base-Base interactions energy: -241.879 where: short stacking energy: -107.908 Base-Backbone interact. energy: 0.686 local terms energy: -173.018203 where: bonds (distance) C4'-P energy: -40.661 bonds (distance) P-C4' energy: -52.730 flat angles C4'-P-C4' energy: -34.045 flat angles P-C4'-P energy: -29.949 tors. eta vs tors. theta energy: -15.634 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -704.060080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.060080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.670545 (E_RNA) where: Base-Base interactions energy: -461.253 where: short stacking energy: -216.408 Base-Backbone interact. energy: -2.512 local terms energy: -240.904761 where: bonds (distance) C4'-P energy: -40.285 bonds (distance) P-C4' energy: -47.116 flat angles C4'-P-C4' energy: -55.320 flat angles P-C4'-P energy: -34.208 tors. eta vs tors. theta energy: -63.976 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -718.293326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.293326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.905477 (E_RNA) where: Base-Base interactions energy: -474.037 where: short stacking energy: -199.160 Base-Backbone interact. energy: -1.952 local terms energy: -242.915776 where: bonds (distance) C4'-P energy: -45.223 bonds (distance) P-C4' energy: -50.043 flat angles C4'-P-C4' energy: -44.523 flat angles P-C4'-P energy: -41.035 tors. eta vs tors. theta energy: -62.092 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -588.376235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.376235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.320715 (E_RNA) where: Base-Base interactions energy: -371.482 where: short stacking energy: -187.503 Base-Backbone interact. energy: 0.221 local terms energy: -218.059161 where: bonds (distance) C4'-P energy: -43.482 bonds (distance) P-C4' energy: -44.462 flat angles C4'-P-C4' energy: -41.272 flat angles P-C4'-P energy: -37.088 tors. eta vs tors. theta energy: -51.755 Dist. restrs. and SS energy: 0.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -569.679825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.679825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.042111 (E_RNA) where: Base-Base interactions energy: -360.145 where: short stacking energy: -181.166 Base-Backbone interact. energy: -2.566 local terms energy: -207.331498 where: bonds (distance) C4'-P energy: -39.854 bonds (distance) P-C4' energy: -45.576 flat angles C4'-P-C4' energy: -49.475 flat angles P-C4'-P energy: -25.271 tors. eta vs tors. theta energy: -47.156 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -537.696134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.696134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.206021 (E_RNA) where: Base-Base interactions energy: -337.485 where: short stacking energy: -154.704 Base-Backbone interact. energy: -0.472 local terms energy: -200.249473 where: bonds (distance) C4'-P energy: -38.233 bonds (distance) P-C4' energy: -42.164 flat angles C4'-P-C4' energy: -49.725 flat angles P-C4'-P energy: -31.697 tors. eta vs tors. theta energy: -38.430 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -511.617348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.617348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.957043 (E_RNA) where: Base-Base interactions energy: -327.715 where: short stacking energy: -172.394 Base-Backbone interact. energy: 1.156 local terms energy: -185.398127 where: bonds (distance) C4'-P energy: -40.332 bonds (distance) P-C4' energy: -31.692 flat angles C4'-P-C4' energy: -46.143 flat angles P-C4'-P energy: -27.109 tors. eta vs tors. theta energy: -40.122 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -474.711005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.711005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.994090 (E_RNA) where: Base-Base interactions energy: -298.482 where: short stacking energy: -144.324 Base-Backbone interact. energy: 2.080 local terms energy: -178.592689 where: bonds (distance) C4'-P energy: -44.561 bonds (distance) P-C4' energy: -45.587 flat angles C4'-P-C4' energy: -33.757 flat angles P-C4'-P energy: -28.622 tors. eta vs tors. theta energy: -26.065 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -451.940446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.940446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.186788 (E_RNA) where: Base-Base interactions energy: -285.531 where: short stacking energy: -146.142 Base-Backbone interact. energy: -0.507 local terms energy: -166.149299 where: bonds (distance) C4'-P energy: -38.414 bonds (distance) P-C4' energy: -38.001 flat angles C4'-P-C4' energy: -43.417 flat angles P-C4'-P energy: -14.131 tors. eta vs tors. theta energy: -32.187 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -454.112213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.112213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.280666 (E_RNA) where: Base-Base interactions energy: -286.408 where: short stacking energy: -147.691 Base-Backbone interact. energy: -1.512 local terms energy: -166.361343 where: bonds (distance) C4'-P energy: -38.335 bonds (distance) P-C4' energy: -45.034 flat angles C4'-P-C4' energy: -40.311 flat angles P-C4'-P energy: -10.953 tors. eta vs tors. theta energy: -31.727 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -451.722964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.722964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.507288 (E_RNA) where: Base-Base interactions energy: -289.495 where: short stacking energy: -140.975 Base-Backbone interact. energy: 2.943 local terms energy: -165.954882 where: bonds (distance) C4'-P energy: -41.414 bonds (distance) P-C4' energy: -44.254 flat angles C4'-P-C4' energy: -33.627 flat angles P-C4'-P energy: -21.963 tors. eta vs tors. theta energy: -24.696 Dist. restrs. and SS energy: 0.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -700.268047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.268047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.518025 (E_RNA) where: Base-Base interactions energy: -448.360 where: short stacking energy: -218.281 Base-Backbone interact. energy: 0.182 local terms energy: -252.340581 where: bonds (distance) C4'-P energy: -45.894 bonds (distance) P-C4' energy: -44.983 flat angles C4'-P-C4' energy: -52.274 flat angles P-C4'-P energy: -35.735 tors. eta vs tors. theta energy: -73.454 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -733.170046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.170046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.534412 (E_RNA) where: Base-Base interactions energy: -496.990 where: short stacking energy: -212.200 Base-Backbone interact. energy: -1.840 local terms energy: -234.705326 where: bonds (distance) C4'-P energy: -36.460 bonds (distance) P-C4' energy: -50.070 flat angles C4'-P-C4' energy: -49.096 flat angles P-C4'-P energy: -34.803 tors. eta vs tors. theta energy: -64.277 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -584.857618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.857618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.700657 (E_RNA) where: Base-Base interactions energy: -370.263 where: short stacking energy: -193.951 Base-Backbone interact. energy: 0.823 local terms energy: -216.261399 where: bonds (distance) C4'-P energy: -42.344 bonds (distance) P-C4' energy: -48.202 flat angles C4'-P-C4' energy: -47.468 flat angles P-C4'-P energy: -28.555 tors. eta vs tors. theta energy: -49.691 Dist. restrs. and SS energy: 0.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -565.154302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.154302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.693626 (E_RNA) where: Base-Base interactions energy: -351.967 where: short stacking energy: -170.596 Base-Backbone interact. energy: -0.313 local terms energy: -213.413571 where: bonds (distance) C4'-P energy: -45.897 bonds (distance) P-C4' energy: -45.066 flat angles C4'-P-C4' energy: -46.197 flat angles P-C4'-P energy: -29.092 tors. eta vs tors. theta energy: -47.162 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -545.749893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.749893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.915571 (E_RNA) where: Base-Base interactions energy: -353.152 where: short stacking energy: -170.432 Base-Backbone interact. energy: 1.045 local terms energy: -193.807822 where: bonds (distance) C4'-P energy: -31.138 bonds (distance) P-C4' energy: -46.370 flat angles C4'-P-C4' energy: -47.507 flat angles P-C4'-P energy: -29.775 tors. eta vs tors. theta energy: -39.018 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -519.167309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.167309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.106021 (E_RNA) where: Base-Base interactions energy: -319.856 where: short stacking energy: -145.876 Base-Backbone interact. energy: -1.501 local terms energy: -198.749120 where: bonds (distance) C4'-P energy: -40.779 bonds (distance) P-C4' energy: -49.093 flat angles C4'-P-C4' energy: -43.760 flat angles P-C4'-P energy: -27.206 tors. eta vs tors. theta energy: -37.911 Dist. restrs. and SS energy: 0.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -502.689741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.689741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.341219 (E_RNA) where: Base-Base interactions energy: -307.598 where: short stacking energy: -158.986 Base-Backbone interact. energy: 0.460 local terms energy: -196.203741 where: bonds (distance) C4'-P energy: -26.564 bonds (distance) P-C4' energy: -52.785 flat angles C4'-P-C4' energy: -46.828 flat angles P-C4'-P energy: -27.277 tors. eta vs tors. theta energy: -42.750 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -445.811965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.811965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.321133 (E_RNA) where: Base-Base interactions energy: -273.440 where: short stacking energy: -144.570 Base-Backbone interact. energy: -0.080 local terms energy: -172.800545 where: bonds (distance) C4'-P energy: -41.217 bonds (distance) P-C4' energy: -37.751 flat angles C4'-P-C4' energy: -36.971 flat angles P-C4'-P energy: -24.591 tors. eta vs tors. theta energy: -32.271 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -428.442671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.442671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.209826 (E_RNA) where: Base-Base interactions energy: -265.595 where: short stacking energy: -103.076 Base-Backbone interact. energy: -1.644 local terms energy: -162.970661 where: bonds (distance) C4'-P energy: -45.511 bonds (distance) P-C4' energy: -43.264 flat angles C4'-P-C4' energy: -28.716 flat angles P-C4'-P energy: -28.870 tors. eta vs tors. theta energy: -16.609 Dist. restrs. and SS energy: 1.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -418.871382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.871382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.508343 (E_RNA) where: Base-Base interactions energy: -261.479 where: short stacking energy: -119.506 Base-Backbone interact. energy: 1.027 local terms energy: -159.056544 where: bonds (distance) C4'-P energy: -34.864 bonds (distance) P-C4' energy: -37.024 flat angles C4'-P-C4' energy: -40.458 flat angles P-C4'-P energy: -25.714 tors. eta vs tors. theta energy: -20.996 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -703.138038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.138038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.881047 (E_RNA) where: Base-Base interactions energy: -461.685 where: short stacking energy: -217.538 Base-Backbone interact. energy: -2.386 local terms energy: -239.809703 where: bonds (distance) C4'-P energy: -47.702 bonds (distance) P-C4' energy: -44.334 flat angles C4'-P-C4' energy: -49.089 flat angles P-C4'-P energy: -36.259 tors. eta vs tors. theta energy: -62.426 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -734.147061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.147061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.209599 (E_RNA) where: Base-Base interactions energy: -488.024 where: short stacking energy: -212.896 Base-Backbone interact. energy: -3.067 local terms energy: -243.119381 where: bonds (distance) C4'-P energy: -45.020 bonds (distance) P-C4' energy: -45.631 flat angles C4'-P-C4' energy: -51.237 flat angles P-C4'-P energy: -38.085 tors. eta vs tors. theta energy: -63.147 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -576.957040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.957040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.153658 (E_RNA) where: Base-Base interactions energy: -357.127 where: short stacking energy: -163.915 Base-Backbone interact. energy: -0.370 local terms energy: -219.656992 where: bonds (distance) C4'-P energy: -43.803 bonds (distance) P-C4' energy: -43.332 flat angles C4'-P-C4' energy: -49.863 flat angles P-C4'-P energy: -39.541 tors. eta vs tors. theta energy: -43.117 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -559.769397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.769397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.227862 (E_RNA) where: Base-Base interactions energy: -340.242 where: short stacking energy: -180.027 Base-Backbone interact. energy: 0.369 local terms energy: -220.354455 where: bonds (distance) C4'-P energy: -46.774 bonds (distance) P-C4' energy: -50.421 flat angles C4'-P-C4' energy: -40.956 flat angles P-C4'-P energy: -32.994 tors. eta vs tors. theta energy: -49.209 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -543.506406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.506406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.899838 (E_RNA) where: Base-Base interactions energy: -342.486 where: short stacking energy: -172.516 Base-Backbone interact. energy: 3.770 local terms energy: -205.183866 where: bonds (distance) C4'-P energy: -43.292 bonds (distance) P-C4' energy: -41.448 flat angles C4'-P-C4' energy: -43.855 flat angles P-C4'-P energy: -27.179 tors. eta vs tors. theta energy: -49.410 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -519.167105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.167105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.631252 (E_RNA) where: Base-Base interactions energy: -311.392 where: short stacking energy: -147.812 Base-Backbone interact. energy: -0.802 local terms energy: -207.437125 where: bonds (distance) C4'-P energy: -49.489 bonds (distance) P-C4' energy: -35.886 flat angles C4'-P-C4' energy: -39.445 flat angles P-C4'-P energy: -36.323 tors. eta vs tors. theta energy: -46.295 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -496.494365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.494365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.458448 (E_RNA) where: Base-Base interactions energy: -326.639 where: short stacking energy: -171.307 Base-Backbone interact. energy: -0.867 local terms energy: -169.952311 where: bonds (distance) C4'-P energy: -27.326 bonds (distance) P-C4' energy: -42.590 flat angles C4'-P-C4' energy: -41.039 flat angles P-C4'-P energy: -17.045 tors. eta vs tors. theta energy: -41.953 Dist. restrs. and SS energy: 0.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -458.865500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.865500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.178027 (E_RNA) where: Base-Base interactions energy: -268.186 where: short stacking energy: -113.812 Base-Backbone interact. energy: 1.261 local terms energy: -192.253409 where: bonds (distance) C4'-P energy: -45.044 bonds (distance) P-C4' energy: -44.777 flat angles C4'-P-C4' energy: -45.645 flat angles P-C4'-P energy: -34.280 tors. eta vs tors. theta energy: -22.507 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -441.234441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.234441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.780816 (E_RNA) where: Base-Base interactions energy: -259.936 where: short stacking energy: -130.271 Base-Backbone interact. energy: -0.729 local terms energy: -181.115368 where: bonds (distance) C4'-P energy: -35.140 bonds (distance) P-C4' energy: -43.584 flat angles C4'-P-C4' energy: -45.601 flat angles P-C4'-P energy: -31.057 tors. eta vs tors. theta energy: -25.732 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -425.526430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.526430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.984658 (E_RNA) where: Base-Base interactions energy: -270.986 where: short stacking energy: -135.257 Base-Backbone interact. energy: 1.739 local terms energy: -156.737902 where: bonds (distance) C4'-P energy: -42.242 bonds (distance) P-C4' energy: -36.400 flat angles C4'-P-C4' energy: -45.913 flat angles P-C4'-P energy: -9.099 tors. eta vs tors. theta energy: -23.084 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -696.299997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.299997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.108163 (E_RNA) where: Base-Base interactions energy: -448.269 where: short stacking energy: -216.498 Base-Backbone interact. energy: -0.350 local terms energy: -248.488875 where: bonds (distance) C4'-P energy: -52.799 bonds (distance) P-C4' energy: -51.150 flat angles C4'-P-C4' energy: -46.680 flat angles P-C4'-P energy: -35.704 tors. eta vs tors. theta energy: -62.156 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -731.626217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.626217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.793908 (E_RNA) where: Base-Base interactions energy: -508.787 where: short stacking energy: -194.675 Base-Backbone interact. energy: -1.342 local terms energy: -221.664937 where: bonds (distance) C4'-P energy: -31.978 bonds (distance) P-C4' energy: -51.892 flat angles C4'-P-C4' energy: -51.487 flat angles P-C4'-P energy: -29.958 tors. eta vs tors. theta energy: -56.351 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -595.714131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.714131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.907175 (E_RNA) where: Base-Base interactions energy: -373.872 where: short stacking energy: -190.771 Base-Backbone interact. energy: -0.917 local terms energy: -221.118045 where: bonds (distance) C4'-P energy: -38.638 bonds (distance) P-C4' energy: -47.623 flat angles C4'-P-C4' energy: -48.269 flat angles P-C4'-P energy: -26.024 tors. eta vs tors. theta energy: -60.563 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -570.513269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.513269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.627228 (E_RNA) where: Base-Base interactions energy: -354.189 where: short stacking energy: -179.561 Base-Backbone interact. energy: -0.120 local terms energy: -216.318298 where: bonds (distance) C4'-P energy: -47.394 bonds (distance) P-C4' energy: -43.190 flat angles C4'-P-C4' energy: -49.038 flat angles P-C4'-P energy: -27.336 tors. eta vs tors. theta energy: -49.361 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -527.726043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.726043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.261221 (E_RNA) where: Base-Base interactions energy: -327.239 where: short stacking energy: -153.185 Base-Backbone interact. energy: -1.031 local terms energy: -199.990809 where: bonds (distance) C4'-P energy: -45.664 bonds (distance) P-C4' energy: -37.036 flat angles C4'-P-C4' energy: -46.819 flat angles P-C4'-P energy: -29.899 tors. eta vs tors. theta energy: -40.573 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -532.683378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.683378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.568642 (E_RNA) where: Base-Base interactions energy: -324.406 where: short stacking energy: -156.488 Base-Backbone interact. energy: 2.824 local terms energy: -211.987284 where: bonds (distance) C4'-P energy: -49.841 bonds (distance) P-C4' energy: -46.881 flat angles C4'-P-C4' energy: -45.885 flat angles P-C4'-P energy: -33.576 tors. eta vs tors. theta energy: -35.804 Dist. restrs. and SS energy: 0.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -463.423406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.423406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.318867 (E_RNA) where: Base-Base interactions energy: -289.181 where: short stacking energy: -141.869 Base-Backbone interact. energy: 1.862 local terms energy: -176.999833 where: bonds (distance) C4'-P energy: -36.371 bonds (distance) P-C4' energy: -40.986 flat angles C4'-P-C4' energy: -35.578 flat angles P-C4'-P energy: -31.535 tors. eta vs tors. theta energy: -32.530 Dist. restrs. and SS energy: 0.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -453.268174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.268174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.384601 (E_RNA) where: Base-Base interactions energy: -277.834 where: short stacking energy: -133.729 Base-Backbone interact. energy: -1.206 local terms energy: -175.344658 where: bonds (distance) C4'-P energy: -35.015 bonds (distance) P-C4' energy: -44.047 flat angles C4'-P-C4' energy: -40.461 flat angles P-C4'-P energy: -22.817 tors. eta vs tors. theta energy: -33.005 Dist. restrs. and SS energy: 1.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -442.476640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.476640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.318890 (E_RNA) where: Base-Base interactions energy: -282.122 where: short stacking energy: -135.177 Base-Backbone interact. energy: -1.136 local terms energy: -160.060630 where: bonds (distance) C4'-P energy: -30.143 bonds (distance) P-C4' energy: -42.666 flat angles C4'-P-C4' energy: -39.967 flat angles P-C4'-P energy: -23.203 tors. eta vs tors. theta energy: -24.081 Dist. restrs. and SS energy: 0.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -413.340597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.340597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.134364 (E_RNA) where: Base-Base interactions energy: -244.345 where: short stacking energy: -115.953 Base-Backbone interact. energy: -0.594 local terms energy: -169.195336 where: bonds (distance) C4'-P energy: -36.094 bonds (distance) P-C4' energy: -44.541 flat angles C4'-P-C4' energy: -39.617 flat angles P-C4'-P energy: -17.061 tors. eta vs tors. theta energy: -31.882 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -689.826830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.826830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.197959 (E_RNA) where: Base-Base interactions energy: -452.774 where: short stacking energy: -200.068 Base-Backbone interact. energy: -0.532 local terms energy: -236.891843 where: bonds (distance) C4'-P energy: -44.463 bonds (distance) P-C4' energy: -46.800 flat angles C4'-P-C4' energy: -52.450 flat angles P-C4'-P energy: -34.821 tors. eta vs tors. theta energy: -58.358 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -725.645886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.645886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.227149 (E_RNA) where: Base-Base interactions energy: -488.984 where: short stacking energy: -194.398 Base-Backbone interact. energy: -1.638 local terms energy: -235.604845 where: bonds (distance) C4'-P energy: -49.799 bonds (distance) P-C4' energy: -50.936 flat angles C4'-P-C4' energy: -46.653 flat angles P-C4'-P energy: -34.379 tors. eta vs tors. theta energy: -53.837 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -596.998446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.998446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.390779 (E_RNA) where: Base-Base interactions energy: -366.157 where: short stacking energy: -183.746 Base-Backbone interact. energy: -1.301 local terms energy: -229.932874 where: bonds (distance) C4'-P energy: -48.080 bonds (distance) P-C4' energy: -48.350 flat angles C4'-P-C4' energy: -43.233 flat angles P-C4'-P energy: -32.351 tors. eta vs tors. theta energy: -57.918 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -572.349182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.349182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.599684 (E_RNA) where: Base-Base interactions energy: -370.102 where: short stacking energy: -171.201 Base-Backbone interact. energy: 1.441 local terms energy: -203.939217 where: bonds (distance) C4'-P energy: -40.747 bonds (distance) P-C4' energy: -40.075 flat angles C4'-P-C4' energy: -52.440 flat angles P-C4'-P energy: -24.505 tors. eta vs tors. theta energy: -46.173 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -541.659767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.659767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.914791 (E_RNA) where: Base-Base interactions energy: -345.278 where: short stacking energy: -175.074 Base-Backbone interact. energy: 0.476 local terms energy: -197.112824 where: bonds (distance) C4'-P energy: -38.275 bonds (distance) P-C4' energy: -43.775 flat angles C4'-P-C4' energy: -39.022 flat angles P-C4'-P energy: -38.687 tors. eta vs tors. theta energy: -37.355 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -543.416395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.416395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.576071 (E_RNA) where: Base-Base interactions energy: -340.369 where: short stacking energy: -170.380 Base-Backbone interact. energy: 0.110 local terms energy: -203.317196 where: bonds (distance) C4'-P energy: -44.701 bonds (distance) P-C4' energy: -48.569 flat angles C4'-P-C4' energy: -40.527 flat angles P-C4'-P energy: -29.802 tors. eta vs tors. theta energy: -39.718 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -482.947421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.947421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.227025 (E_RNA) where: Base-Base interactions energy: -308.362 where: short stacking energy: -160.171 Base-Backbone interact. energy: -0.701 local terms energy: -175.163119 where: bonds (distance) C4'-P energy: -38.742 bonds (distance) P-C4' energy: -38.657 flat angles C4'-P-C4' energy: -31.205 flat angles P-C4'-P energy: -26.093 tors. eta vs tors. theta energy: -40.466 Dist. restrs. and SS energy: 1.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -493.452687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.452687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.521223 (E_RNA) where: Base-Base interactions energy: -295.919 where: short stacking energy: -141.378 Base-Backbone interact. energy: -1.010 local terms energy: -197.592001 where: bonds (distance) C4'-P energy: -48.460 bonds (distance) P-C4' energy: -41.958 flat angles C4'-P-C4' energy: -42.632 flat angles P-C4'-P energy: -25.176 tors. eta vs tors. theta energy: -39.366 Dist. restrs. and SS energy: 1.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -423.932674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.932674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.612535 (E_RNA) where: Base-Base interactions energy: -244.885 where: short stacking energy: -114.561 Base-Backbone interact. energy: -0.853 local terms energy: -178.874704 where: bonds (distance) C4'-P energy: -37.259 bonds (distance) P-C4' energy: -47.290 flat angles C4'-P-C4' energy: -46.885 flat angles P-C4'-P energy: -25.748 tors. eta vs tors. theta energy: -21.692 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -418.206771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.206771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.648885 (E_RNA) where: Base-Base interactions energy: -247.803 where: short stacking energy: -127.308 Base-Backbone interact. energy: -0.496 local terms energy: -170.350230 where: bonds (distance) C4'-P energy: -34.956 bonds (distance) P-C4' energy: -42.755 flat angles C4'-P-C4' energy: -36.738 flat angles P-C4'-P energy: -28.215 tors. eta vs tors. theta energy: -27.686 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -729.382219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.382219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.730327 (E_RNA) where: Base-Base interactions energy: -493.072 where: short stacking energy: -219.865 Base-Backbone interact. energy: -1.899 local terms energy: -234.758850 where: bonds (distance) C4'-P energy: -43.882 bonds (distance) P-C4' energy: -46.938 flat angles C4'-P-C4' energy: -46.993 flat angles P-C4'-P energy: -38.719 tors. eta vs tors. theta energy: -58.227 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -688.382968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.382968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.754868 (E_RNA) where: Base-Base interactions energy: -450.936 where: short stacking energy: -225.161 Base-Backbone interact. energy: -1.211 local terms energy: -236.607704 where: bonds (distance) C4'-P energy: -35.704 bonds (distance) P-C4' energy: -38.320 flat angles C4'-P-C4' energy: -51.156 flat angles P-C4'-P energy: -36.262 tors. eta vs tors. theta energy: -75.166 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -615.702835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.702835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.911707 (E_RNA) where: Base-Base interactions energy: -395.093 where: short stacking energy: -197.628 Base-Backbone interact. energy: -0.887 local terms energy: -219.931938 where: bonds (distance) C4'-P energy: -44.052 bonds (distance) P-C4' energy: -49.613 flat angles C4'-P-C4' energy: -40.952 flat angles P-C4'-P energy: -33.252 tors. eta vs tors. theta energy: -52.062 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -586.005657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.005657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.086447 (E_RNA) where: Base-Base interactions energy: -368.787 where: short stacking energy: -187.553 Base-Backbone interact. energy: -1.520 local terms energy: -215.779122 where: bonds (distance) C4'-P energy: -49.876 bonds (distance) P-C4' energy: -38.088 flat angles C4'-P-C4' energy: -51.847 flat angles P-C4'-P energy: -31.375 tors. eta vs tors. theta energy: -44.592 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -548.576743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.576743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.905429 (E_RNA) where: Base-Base interactions energy: -333.232 where: short stacking energy: -167.268 Base-Backbone interact. energy: -1.681 local terms energy: -213.992910 where: bonds (distance) C4'-P energy: -40.355 bonds (distance) P-C4' energy: -45.843 flat angles C4'-P-C4' energy: -45.719 flat angles P-C4'-P energy: -35.039 tors. eta vs tors. theta energy: -47.037 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -520.968663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.968663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.403620 (E_RNA) where: Base-Base interactions energy: -327.153 where: short stacking energy: -151.398 Base-Backbone interact. energy: 0.616 local terms energy: -194.866355 where: bonds (distance) C4'-P energy: -35.410 bonds (distance) P-C4' energy: -46.034 flat angles C4'-P-C4' energy: -46.103 flat angles P-C4'-P energy: -29.157 tors. eta vs tors. theta energy: -38.162 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -467.478705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.478705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.251992 (E_RNA) where: Base-Base interactions energy: -292.521 where: short stacking energy: -133.739 Base-Backbone interact. energy: 0.603 local terms energy: -176.333604 where: bonds (distance) C4'-P energy: -29.633 bonds (distance) P-C4' energy: -49.624 flat angles C4'-P-C4' energy: -43.322 flat angles P-C4'-P energy: -21.023 tors. eta vs tors. theta energy: -32.732 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -472.552761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.552761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.948011 (E_RNA) where: Base-Base interactions energy: -300.972 where: short stacking energy: -141.926 Base-Backbone interact. energy: -0.558 local terms energy: -171.417254 where: bonds (distance) C4'-P energy: -29.784 bonds (distance) P-C4' energy: -47.182 flat angles C4'-P-C4' energy: -36.386 flat angles P-C4'-P energy: -28.367 tors. eta vs tors. theta energy: -29.698 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -435.349241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.349241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.453160 (E_RNA) where: Base-Base interactions energy: -271.249 where: short stacking energy: -119.471 Base-Backbone interact. energy: 0.717 local terms energy: -164.921051 where: bonds (distance) C4'-P energy: -35.658 bonds (distance) P-C4' energy: -49.671 flat angles C4'-P-C4' energy: -33.441 flat angles P-C4'-P energy: -20.717 tors. eta vs tors. theta energy: -25.434 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -415.992665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.992665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.065356 (E_RNA) where: Base-Base interactions energy: -247.896 where: short stacking energy: -107.218 Base-Backbone interact. energy: -0.884 local terms energy: -167.285652 where: bonds (distance) C4'-P energy: -37.822 bonds (distance) P-C4' energy: -40.319 flat angles C4'-P-C4' energy: -45.256 flat angles P-C4'-P energy: -22.192 tors. eta vs tors. theta energy: -21.696 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -727.441032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.441032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.227219 (E_RNA) where: Base-Base interactions energy: -493.745 where: short stacking energy: -222.920 Base-Backbone interact. energy: -0.801 local terms energy: -233.681814 where: bonds (distance) C4'-P energy: -41.747 bonds (distance) P-C4' energy: -50.479 flat angles C4'-P-C4' energy: -43.513 flat angles P-C4'-P energy: -33.231 tors. eta vs tors. theta energy: -64.711 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -601.018267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.018267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.350877 (E_RNA) where: Base-Base interactions energy: -368.617 where: short stacking energy: -193.136 Base-Backbone interact. energy: -0.687 local terms energy: -232.046384 where: bonds (distance) C4'-P energy: -40.370 bonds (distance) P-C4' energy: -48.280 flat angles C4'-P-C4' energy: -50.996 flat angles P-C4'-P energy: -33.903 tors. eta vs tors. theta energy: -58.498 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -645.737232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.737232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.208544 (E_RNA) where: Base-Base interactions energy: -424.446 where: short stacking energy: -195.997 Base-Backbone interact. energy: -2.092 local terms energy: -219.670778 where: bonds (distance) C4'-P energy: -41.783 bonds (distance) P-C4' energy: -46.897 flat angles C4'-P-C4' energy: -49.465 flat angles P-C4'-P energy: -28.087 tors. eta vs tors. theta energy: -53.439 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -575.290737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.290737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.068000 (E_RNA) where: Base-Base interactions energy: -360.362 where: short stacking energy: -175.048 Base-Backbone interact. energy: -0.070 local terms energy: -215.636160 where: bonds (distance) C4'-P energy: -45.901 bonds (distance) P-C4' energy: -47.392 flat angles C4'-P-C4' energy: -52.218 flat angles P-C4'-P energy: -22.656 tors. eta vs tors. theta energy: -47.470 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -545.833475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.833475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.172789 (E_RNA) where: Base-Base interactions energy: -337.502 where: short stacking energy: -164.826 Base-Backbone interact. energy: -0.003 local terms energy: -208.667859 where: bonds (distance) C4'-P energy: -46.358 bonds (distance) P-C4' energy: -45.529 flat angles C4'-P-C4' energy: -43.174 flat angles P-C4'-P energy: -33.061 tors. eta vs tors. theta energy: -40.546 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -493.382771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.382771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.933294 (E_RNA) where: Base-Base interactions energy: -313.459 where: short stacking energy: -143.759 Base-Backbone interact. energy: 0.829 local terms energy: -181.303620 where: bonds (distance) C4'-P energy: -36.722 bonds (distance) P-C4' energy: -36.439 flat angles C4'-P-C4' energy: -44.101 flat angles P-C4'-P energy: -30.513 tors. eta vs tors. theta energy: -33.529 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -519.476122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.476122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.887460 (E_RNA) where: Base-Base interactions energy: -323.417 where: short stacking energy: -162.458 Base-Backbone interact. energy: -0.605 local terms energy: -195.865180 where: bonds (distance) C4'-P energy: -43.730 bonds (distance) P-C4' energy: -35.620 flat angles C4'-P-C4' energy: -36.552 flat angles P-C4'-P energy: -28.830 tors. eta vs tors. theta energy: -51.133 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -463.627361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.627361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.841923 (E_RNA) where: Base-Base interactions energy: -274.115 where: short stacking energy: -132.491 Base-Backbone interact. energy: 0.635 local terms energy: -191.361601 where: bonds (distance) C4'-P energy: -43.539 bonds (distance) P-C4' energy: -48.688 flat angles C4'-P-C4' energy: -39.209 flat angles P-C4'-P energy: -23.341 tors. eta vs tors. theta energy: -36.584 Dist. restrs. and SS energy: 1.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -465.840364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.840364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.627110 (E_RNA) where: Base-Base interactions energy: -276.113 where: short stacking energy: -123.463 Base-Backbone interact. energy: -2.087 local terms energy: -188.426808 where: bonds (distance) C4'-P energy: -38.237 bonds (distance) P-C4' energy: -42.030 flat angles C4'-P-C4' energy: -43.558 flat angles P-C4'-P energy: -33.742 tors. eta vs tors. theta energy: -30.859 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -412.508666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.508666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.966123 (E_RNA) where: Base-Base interactions energy: -251.536 where: short stacking energy: -104.250 Base-Backbone interact. energy: -1.054 local terms energy: -160.375779 where: bonds (distance) C4'-P energy: -42.230 bonds (distance) P-C4' energy: -33.691 flat angles C4'-P-C4' energy: -33.517 flat angles P-C4'-P energy: -29.868 tors. eta vs tors. theta energy: -21.069 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -730.658768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.658768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.533041 (E_RNA) where: Base-Base interactions energy: -497.593 where: short stacking energy: -229.748 Base-Backbone interact. energy: -1.516 local terms energy: -233.424475 where: bonds (distance) C4'-P energy: -41.087 bonds (distance) P-C4' energy: -41.159 flat angles C4'-P-C4' energy: -52.576 flat angles P-C4'-P energy: -33.774 tors. eta vs tors. theta energy: -64.828 Dist. restrs. and SS energy: 1.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -629.112616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.112616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.571685 (E_RNA) where: Base-Base interactions energy: -385.233 where: short stacking energy: -207.077 Base-Backbone interact. energy: -0.036 local terms energy: -244.302563 where: bonds (distance) C4'-P energy: -45.431 bonds (distance) P-C4' energy: -51.793 flat angles C4'-P-C4' energy: -50.061 flat angles P-C4'-P energy: -32.206 tors. eta vs tors. theta energy: -64.812 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -663.423646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.423646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.622910 (E_RNA) where: Base-Base interactions energy: -428.737 where: short stacking energy: -206.419 Base-Backbone interact. energy: -0.475 local terms energy: -234.410060 where: bonds (distance) C4'-P energy: -44.355 bonds (distance) P-C4' energy: -40.842 flat angles C4'-P-C4' energy: -47.741 flat angles P-C4'-P energy: -39.218 tors. eta vs tors. theta energy: -62.254 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -573.960695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.960695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.310951 (E_RNA) where: Base-Base interactions energy: -372.931 where: short stacking energy: -168.280 Base-Backbone interact. energy: -0.355 local terms energy: -203.024161 where: bonds (distance) C4'-P energy: -40.327 bonds (distance) P-C4' energy: -49.966 flat angles C4'-P-C4' energy: -50.585 flat angles P-C4'-P energy: -23.168 tors. eta vs tors. theta energy: -38.978 Dist. restrs. and SS energy: 2.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -543.960217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.960217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.421630 (E_RNA) where: Base-Base interactions energy: -347.752 where: short stacking energy: -177.519 Base-Backbone interact. energy: 5.126 local terms energy: -201.795782 where: bonds (distance) C4'-P energy: -38.311 bonds (distance) P-C4' energy: -46.213 flat angles C4'-P-C4' energy: -41.068 flat angles P-C4'-P energy: -29.059 tors. eta vs tors. theta energy: -47.145 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -522.880754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.880754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.306069 (E_RNA) where: Base-Base interactions energy: -323.909 where: short stacking energy: -163.555 Base-Backbone interact. energy: -1.454 local terms energy: -197.943096 where: bonds (distance) C4'-P energy: -35.014 bonds (distance) P-C4' energy: -42.370 flat angles C4'-P-C4' energy: -51.890 flat angles P-C4'-P energy: -26.969 tors. eta vs tors. theta energy: -41.700 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -511.679962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.679962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.636406 (E_RNA) where: Base-Base interactions energy: -325.303 where: short stacking energy: -155.001 Base-Backbone interact. energy: -1.119 local terms energy: -186.214367 where: bonds (distance) C4'-P energy: -39.506 bonds (distance) P-C4' energy: -39.064 flat angles C4'-P-C4' energy: -44.859 flat angles P-C4'-P energy: -29.437 tors. eta vs tors. theta energy: -33.350 Dist. restrs. and SS energy: 0.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -448.344946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.344946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.792527 (E_RNA) where: Base-Base interactions energy: -270.196 where: short stacking energy: -129.024 Base-Backbone interact. energy: -0.601 local terms energy: -177.995180 where: bonds (distance) C4'-P energy: -42.598 bonds (distance) P-C4' energy: -37.039 flat angles C4'-P-C4' energy: -38.143 flat angles P-C4'-P energy: -29.084 tors. eta vs tors. theta energy: -31.131 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -430.357064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.357064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.718227 (E_RNA) where: Base-Base interactions energy: -265.584 where: short stacking energy: -126.470 Base-Backbone interact. energy: -1.432 local terms energy: -163.702077 where: bonds (distance) C4'-P energy: -34.372 bonds (distance) P-C4' energy: -38.265 flat angles C4'-P-C4' energy: -43.727 flat angles P-C4'-P energy: -27.103 tors. eta vs tors. theta energy: -20.235 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -440.706632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.706632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.001745 (E_RNA) where: Base-Base interactions energy: -269.813 where: short stacking energy: -124.506 Base-Backbone interact. energy: 1.347 local terms energy: -172.536111 where: bonds (distance) C4'-P energy: -45.349 bonds (distance) P-C4' energy: -40.707 flat angles C4'-P-C4' energy: -38.027 flat angles P-C4'-P energy: -26.431 tors. eta vs tors. theta energy: -22.023 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -736.704809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.704809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.317873 (E_RNA) where: Base-Base interactions energy: -500.632 where: short stacking energy: -219.878 Base-Backbone interact. energy: -3.909 local terms energy: -232.776115 where: bonds (distance) C4'-P energy: -46.332 bonds (distance) P-C4' energy: -41.412 flat angles C4'-P-C4' energy: -49.978 flat angles P-C4'-P energy: -36.424 tors. eta vs tors. theta energy: -58.630 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -688.993935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.993935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.402195 (E_RNA) where: Base-Base interactions energy: -437.440 where: short stacking energy: -209.506 Base-Backbone interact. energy: -1.557 local terms energy: -250.404566 where: bonds (distance) C4'-P energy: -47.545 bonds (distance) P-C4' energy: -39.019 flat angles C4'-P-C4' energy: -50.558 flat angles P-C4'-P energy: -42.077 tors. eta vs tors. theta energy: -71.205 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -566.090489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.090489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.195450 (E_RNA) where: Base-Base interactions energy: -350.120 where: short stacking energy: -191.268 Base-Backbone interact. energy: -0.525 local terms energy: -215.550250 where: bonds (distance) C4'-P energy: -45.779 bonds (distance) P-C4' energy: -40.923 flat angles C4'-P-C4' energy: -52.646 flat angles P-C4'-P energy: -27.569 tors. eta vs tors. theta energy: -48.633 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -590.957754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.957754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.671849 (E_RNA) where: Base-Base interactions energy: -363.885 where: short stacking energy: -178.820 Base-Backbone interact. energy: -0.950 local terms energy: -226.836273 where: bonds (distance) C4'-P energy: -45.360 bonds (distance) P-C4' energy: -42.896 flat angles C4'-P-C4' energy: -49.739 flat angles P-C4'-P energy: -32.353 tors. eta vs tors. theta energy: -56.488 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -537.763398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.763398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.676287 (E_RNA) where: Base-Base interactions energy: -331.301 where: short stacking energy: -166.165 Base-Backbone interact. energy: -1.109 local terms energy: -206.266669 where: bonds (distance) C4'-P energy: -40.310 bonds (distance) P-C4' energy: -51.667 flat angles C4'-P-C4' energy: -43.179 flat angles P-C4'-P energy: -30.593 tors. eta vs tors. theta energy: -40.517 Dist. restrs. and SS energy: 0.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -517.783241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.783241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.150971 (E_RNA) where: Base-Base interactions energy: -316.557 where: short stacking energy: -151.277 Base-Backbone interact. energy: -0.509 local terms energy: -201.085116 where: bonds (distance) C4'-P energy: -49.632 bonds (distance) P-C4' energy: -47.320 flat angles C4'-P-C4' energy: -38.469 flat angles P-C4'-P energy: -24.824 tors. eta vs tors. theta energy: -40.840 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -499.515268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.515268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.728104 (E_RNA) where: Base-Base interactions energy: -319.198 where: short stacking energy: -151.950 Base-Backbone interact. energy: 0.725 local terms energy: -181.255081 where: bonds (distance) C4'-P energy: -41.461 bonds (distance) P-C4' energy: -32.120 flat angles C4'-P-C4' energy: -43.035 flat angles P-C4'-P energy: -28.253 tors. eta vs tors. theta energy: -36.387 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -452.099306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.099306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.114411 (E_RNA) where: Base-Base interactions energy: -280.574 where: short stacking energy: -138.252 Base-Backbone interact. energy: -2.347 local terms energy: -170.193568 where: bonds (distance) C4'-P energy: -38.223 bonds (distance) P-C4' energy: -34.507 flat angles C4'-P-C4' energy: -42.457 flat angles P-C4'-P energy: -23.064 tors. eta vs tors. theta energy: -31.943 Dist. restrs. and SS energy: 1.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -487.617436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.617436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.730858 (E_RNA) where: Base-Base interactions energy: -307.757 where: short stacking energy: -152.196 Base-Backbone interact. energy: -0.625 local terms energy: -179.348616 where: bonds (distance) C4'-P energy: -30.305 bonds (distance) P-C4' energy: -42.988 flat angles C4'-P-C4' energy: -43.682 flat angles P-C4'-P energy: -21.764 tors. eta vs tors. theta energy: -40.610 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -432.707858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.707858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.087256 (E_RNA) where: Base-Base interactions energy: -264.735 where: short stacking energy: -123.500 Base-Backbone interact. energy: -0.997 local terms energy: -167.355836 where: bonds (distance) C4'-P energy: -41.632 bonds (distance) P-C4' energy: -29.876 flat angles C4'-P-C4' energy: -48.641 flat angles P-C4'-P energy: -21.271 tors. eta vs tors. theta energy: -25.935 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -747.499827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.499827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.897441 (E_RNA) where: Base-Base interactions energy: -502.486 where: short stacking energy: -221.909 Base-Backbone interact. energy: -2.219 local terms energy: -243.193274 where: bonds (distance) C4'-P energy: -47.447 bonds (distance) P-C4' energy: -43.152 flat angles C4'-P-C4' energy: -49.326 flat angles P-C4'-P energy: -39.210 tors. eta vs tors. theta energy: -64.058 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -681.042688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.042688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.859084 (E_RNA) where: Base-Base interactions energy: -438.721 where: short stacking energy: -215.939 Base-Backbone interact. energy: -0.640 local terms energy: -242.498559 where: bonds (distance) C4'-P energy: -36.804 bonds (distance) P-C4' energy: -51.793 flat angles C4'-P-C4' energy: -51.625 flat angles P-C4'-P energy: -39.044 tors. eta vs tors. theta energy: -63.232 Dist. restrs. and SS energy: 0.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -602.035271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.035271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.233845 (E_RNA) where: Base-Base interactions energy: -384.258 where: short stacking energy: -202.846 Base-Backbone interact. energy: -0.373 local terms energy: -217.603673 where: bonds (distance) C4'-P energy: -39.762 bonds (distance) P-C4' energy: -52.949 flat angles C4'-P-C4' energy: -46.322 flat angles P-C4'-P energy: -29.385 tors. eta vs tors. theta energy: -49.185 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -551.964061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.964061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.529047 (E_RNA) where: Base-Base interactions energy: -334.695 where: short stacking energy: -166.748 Base-Backbone interact. energy: -0.285 local terms energy: -217.549115 where: bonds (distance) C4'-P energy: -44.322 bonds (distance) P-C4' energy: -50.109 flat angles C4'-P-C4' energy: -41.601 flat angles P-C4'-P energy: -31.302 tors. eta vs tors. theta energy: -50.216 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -536.861866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.861866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.845660 (E_RNA) where: Base-Base interactions energy: -322.573 where: short stacking energy: -166.958 Base-Backbone interact. energy: -0.190 local terms energy: -215.082897 where: bonds (distance) C4'-P energy: -44.196 bonds (distance) P-C4' energy: -40.492 flat angles C4'-P-C4' energy: -46.087 flat angles P-C4'-P energy: -38.674 tors. eta vs tors. theta energy: -45.633 Dist. restrs. and SS energy: 0.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -526.781903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.781903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.968315 (E_RNA) where: Base-Base interactions energy: -348.647 where: short stacking energy: -163.310 Base-Backbone interact. energy: 3.549 local terms energy: -181.870380 where: bonds (distance) C4'-P energy: -44.078 bonds (distance) P-C4' energy: -32.583 flat angles C4'-P-C4' energy: -38.160 flat angles P-C4'-P energy: -23.914 tors. eta vs tors. theta energy: -43.135 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -468.807146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.807146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.923131 (E_RNA) where: Base-Base interactions energy: -299.062 where: short stacking energy: -148.045 Base-Backbone interact. energy: -0.366 local terms energy: -169.494767 where: bonds (distance) C4'-P energy: -47.177 bonds (distance) P-C4' energy: -44.274 flat angles C4'-P-C4' energy: -38.195 flat angles P-C4'-P energy: -10.518 tors. eta vs tors. theta energy: -29.330 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -491.709275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.709275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.202824 (E_RNA) where: Base-Base interactions energy: -317.247 where: short stacking energy: -149.322 Base-Backbone interact. energy: 0.065 local terms energy: -176.020723 where: bonds (distance) C4'-P energy: -37.895 bonds (distance) P-C4' energy: -43.323 flat angles C4'-P-C4' energy: -34.730 flat angles P-C4'-P energy: -24.254 tors. eta vs tors. theta energy: -35.818 Dist. restrs. and SS energy: 1.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -458.652315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.652315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.995597 (E_RNA) where: Base-Base interactions energy: -286.786 where: short stacking energy: -128.606 Base-Backbone interact. energy: -0.212 local terms energy: -171.996958 where: bonds (distance) C4'-P energy: -40.222 bonds (distance) P-C4' energy: -40.689 flat angles C4'-P-C4' energy: -36.779 flat angles P-C4'-P energy: -18.365 tors. eta vs tors. theta energy: -35.942 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -401.566573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.566573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.180768 (E_RNA) where: Base-Base interactions energy: -254.397 where: short stacking energy: -113.149 Base-Backbone interact. energy: -0.814 local terms energy: -146.969516 where: bonds (distance) C4'-P energy: -34.670 bonds (distance) P-C4' energy: -30.819 flat angles C4'-P-C4' energy: -43.424 flat angles P-C4'-P energy: -23.806 tors. eta vs tors. theta energy: -14.250 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -736.588879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.588879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.142148 (E_RNA) where: Base-Base interactions energy: -505.058 where: short stacking energy: -207.521 Base-Backbone interact. energy: -0.691 local terms energy: -231.392894 where: bonds (distance) C4'-P energy: -43.891 bonds (distance) P-C4' energy: -39.636 flat angles C4'-P-C4' energy: -50.177 flat angles P-C4'-P energy: -34.845 tors. eta vs tors. theta energy: -62.844 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -671.965379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.965379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.354573 (E_RNA) where: Base-Base interactions energy: -432.806 where: short stacking energy: -212.763 Base-Backbone interact. energy: -2.758 local terms energy: -236.790478 where: bonds (distance) C4'-P energy: -44.612 bonds (distance) P-C4' energy: -47.191 flat angles C4'-P-C4' energy: -51.450 flat angles P-C4'-P energy: -28.396 tors. eta vs tors. theta energy: -65.141 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -603.610858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.610858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.552219 (E_RNA) where: Base-Base interactions energy: -379.832 where: short stacking energy: -181.872 Base-Backbone interact. energy: 4.801 local terms energy: -229.521748 where: bonds (distance) C4'-P energy: -45.334 bonds (distance) P-C4' energy: -49.128 flat angles C4'-P-C4' energy: -46.158 flat angles P-C4'-P energy: -34.066 tors. eta vs tors. theta energy: -54.836 Dist. restrs. and SS energy: 0.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -546.293754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.293754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.601779 (E_RNA) where: Base-Base interactions energy: -350.767 where: short stacking energy: -183.063 Base-Backbone interact. energy: 4.696 local terms energy: -200.530137 where: bonds (distance) C4'-P energy: -38.906 bonds (distance) P-C4' energy: -38.960 flat angles C4'-P-C4' energy: -40.237 flat angles P-C4'-P energy: -34.561 tors. eta vs tors. theta energy: -47.867 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -534.343556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.343556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.776752 (E_RNA) where: Base-Base interactions energy: -337.698 where: short stacking energy: -155.337 Base-Backbone interact. energy: -0.396 local terms energy: -197.682412 where: bonds (distance) C4'-P energy: -33.186 bonds (distance) P-C4' energy: -41.592 flat angles C4'-P-C4' energy: -42.447 flat angles P-C4'-P energy: -35.604 tors. eta vs tors. theta energy: -44.853 Dist. restrs. and SS energy: 1.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -498.870633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.870633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.871687 (E_RNA) where: Base-Base interactions energy: -304.693 where: short stacking energy: -165.943 Base-Backbone interact. energy: -0.975 local terms energy: -194.203665 where: bonds (distance) C4'-P energy: -42.105 bonds (distance) P-C4' energy: -44.902 flat angles C4'-P-C4' energy: -41.416 flat angles P-C4'-P energy: -18.413 tors. eta vs tors. theta energy: -47.369 Dist. restrs. and SS energy: 1.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -480.281233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.281233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.845499 (E_RNA) where: Base-Base interactions energy: -300.055 where: short stacking energy: -143.294 Base-Backbone interact. energy: -0.607 local terms energy: -180.182870 where: bonds (distance) C4'-P energy: -36.092 bonds (distance) P-C4' energy: -37.373 flat angles C4'-P-C4' energy: -38.743 flat angles P-C4'-P energy: -31.583 tors. eta vs tors. theta energy: -36.392 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -448.075996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.075996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.729578 (E_RNA) where: Base-Base interactions energy: -283.495 where: short stacking energy: -112.205 Base-Backbone interact. energy: -0.228 local terms energy: -165.007308 where: bonds (distance) C4'-P energy: -41.545 bonds (distance) P-C4' energy: -46.817 flat angles C4'-P-C4' energy: -41.267 flat angles P-C4'-P energy: -21.368 tors. eta vs tors. theta energy: -14.010 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -455.443588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.443588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.854005 (E_RNA) where: Base-Base interactions energy: -278.381 where: short stacking energy: -125.274 Base-Backbone interact. energy: 1.268 local terms energy: -178.741260 where: bonds (distance) C4'-P energy: -38.511 bonds (distance) P-C4' energy: -41.937 flat angles C4'-P-C4' energy: -31.424 flat angles P-C4'-P energy: -37.381 tors. eta vs tors. theta energy: -29.488 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -430.280667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.280667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.904680 (E_RNA) where: Base-Base interactions energy: -277.191 where: short stacking energy: -127.066 Base-Backbone interact. energy: -1.860 local terms energy: -151.854433 where: bonds (distance) C4'-P energy: -39.686 bonds (distance) P-C4' energy: -31.408 flat angles C4'-P-C4' energy: -37.883 flat angles P-C4'-P energy: -11.094 tors. eta vs tors. theta energy: -31.784 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -765.607637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.607637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.899034 (E_RNA) where: Base-Base interactions energy: -519.093 where: short stacking energy: -220.020 Base-Backbone interact. energy: -3.189 local terms energy: -243.616546 where: bonds (distance) C4'-P energy: -42.435 bonds (distance) P-C4' energy: -46.812 flat angles C4'-P-C4' energy: -54.626 flat angles P-C4'-P energy: -32.601 tors. eta vs tors. theta energy: -67.142 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -665.838899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.838899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.329924 (E_RNA) where: Base-Base interactions energy: -431.457 where: short stacking energy: -210.731 Base-Backbone interact. energy: -0.204 local terms energy: -234.668645 where: bonds (distance) C4'-P energy: -41.360 bonds (distance) P-C4' energy: -43.664 flat angles C4'-P-C4' energy: -53.616 flat angles P-C4'-P energy: -33.792 tors. eta vs tors. theta energy: -62.236 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -610.676468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.676468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.887556 (E_RNA) where: Base-Base interactions energy: -397.498 where: short stacking energy: -202.889 Base-Backbone interact. energy: -1.182 local terms energy: -212.207303 where: bonds (distance) C4'-P energy: -35.761 bonds (distance) P-C4' energy: -37.110 flat angles C4'-P-C4' energy: -51.687 flat angles P-C4'-P energy: -31.722 tors. eta vs tors. theta energy: -55.927 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -573.165172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.165172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.596290 (E_RNA) where: Base-Base interactions energy: -364.806 where: short stacking energy: -190.804 Base-Backbone interact. energy: -0.203 local terms energy: -208.586887 where: bonds (distance) C4'-P energy: -41.063 bonds (distance) P-C4' energy: -43.691 flat angles C4'-P-C4' energy: -39.767 flat angles P-C4'-P energy: -31.823 tors. eta vs tors. theta energy: -52.243 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -532.269121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.269121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.734610 (E_RNA) where: Base-Base interactions energy: -320.858 where: short stacking energy: -157.598 Base-Backbone interact. energy: -0.915 local terms energy: -210.961009 where: bonds (distance) C4'-P energy: -40.441 bonds (distance) P-C4' energy: -46.771 flat angles C4'-P-C4' energy: -47.035 flat angles P-C4'-P energy: -31.937 tors. eta vs tors. theta energy: -44.778 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -502.872065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.872065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.177436 (E_RNA) where: Base-Base interactions energy: -312.628 where: short stacking energy: -139.171 Base-Backbone interact. energy: 0.370 local terms energy: -190.919640 where: bonds (distance) C4'-P energy: -37.483 bonds (distance) P-C4' energy: -49.746 flat angles C4'-P-C4' energy: -38.821 flat angles P-C4'-P energy: -27.932 tors. eta vs tors. theta energy: -36.938 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -495.775877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.775877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.057284 (E_RNA) where: Base-Base interactions energy: -305.009 where: short stacking energy: -137.248 Base-Backbone interact. energy: -0.411 local terms energy: -190.637288 where: bonds (distance) C4'-P energy: -37.518 bonds (distance) P-C4' energy: -46.788 flat angles C4'-P-C4' energy: -36.611 flat angles P-C4'-P energy: -35.510 tors. eta vs tors. theta energy: -34.211 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -451.499911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.499911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.435819 (E_RNA) where: Base-Base interactions energy: -280.768 where: short stacking energy: -132.710 Base-Backbone interact. energy: -0.849 local terms energy: -170.818818 where: bonds (distance) C4'-P energy: -39.221 bonds (distance) P-C4' energy: -37.538 flat angles C4'-P-C4' energy: -39.874 flat angles P-C4'-P energy: -27.035 tors. eta vs tors. theta energy: -27.149 Dist. restrs. and SS energy: 0.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -461.382845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.382845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.049246 (E_RNA) where: Base-Base interactions energy: -297.912 where: short stacking energy: -136.668 Base-Backbone interact. energy: -0.318 local terms energy: -163.818400 where: bonds (distance) C4'-P energy: -33.058 bonds (distance) P-C4' energy: -35.083 flat angles C4'-P-C4' energy: -43.664 flat angles P-C4'-P energy: -25.858 tors. eta vs tors. theta energy: -26.155 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -432.386342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.386342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.122545 (E_RNA) where: Base-Base interactions energy: -272.632 where: short stacking energy: -122.565 Base-Backbone interact. energy: -0.505 local terms energy: -159.985119 where: bonds (distance) C4'-P energy: -39.242 bonds (distance) P-C4' energy: -46.726 flat angles C4'-P-C4' energy: -26.395 flat angles P-C4'-P energy: -24.786 tors. eta vs tors. theta energy: -22.836 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -730.139504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.139504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.139504 (E_RNA) where: Base-Base interactions energy: -496.261 where: short stacking energy: -212.104 Base-Backbone interact. energy: -0.249 local terms energy: -233.630083 where: bonds (distance) C4'-P energy: -45.761 bonds (distance) P-C4' energy: -41.362 flat angles C4'-P-C4' energy: -48.337 flat angles P-C4'-P energy: -36.221 tors. eta vs tors. theta energy: -61.949 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -653.346071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.346071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.524105 (E_RNA) where: Base-Base interactions energy: -418.776 where: short stacking energy: -209.130 Base-Backbone interact. energy: -0.174 local terms energy: -234.573689 where: bonds (distance) C4'-P energy: -41.688 bonds (distance) P-C4' energy: -49.774 flat angles C4'-P-C4' energy: -50.705 flat angles P-C4'-P energy: -35.157 tors. eta vs tors. theta energy: -57.250 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -592.032007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.032007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.243551 (E_RNA) where: Base-Base interactions energy: -358.719 where: short stacking energy: -174.795 Base-Backbone interact. energy: -0.504 local terms energy: -233.019929 where: bonds (distance) C4'-P energy: -51.018 bonds (distance) P-C4' energy: -44.295 flat angles C4'-P-C4' energy: -55.162 flat angles P-C4'-P energy: -32.276 tors. eta vs tors. theta energy: -50.268 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -568.306952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.306952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.292258 (E_RNA) where: Base-Base interactions energy: -348.584 where: short stacking energy: -167.381 Base-Backbone interact. energy: -1.398 local terms energy: -219.310333 where: bonds (distance) C4'-P energy: -48.939 bonds (distance) P-C4' energy: -46.267 flat angles C4'-P-C4' energy: -49.808 flat angles P-C4'-P energy: -30.223 tors. eta vs tors. theta energy: -44.074 Dist. restrs. and SS energy: 0.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -557.112414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.112414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.882375 (E_RNA) where: Base-Base interactions energy: -348.318 where: short stacking energy: -163.618 Base-Backbone interact. energy: 2.562 local terms energy: -213.126314 where: bonds (distance) C4'-P energy: -52.947 bonds (distance) P-C4' energy: -40.639 flat angles C4'-P-C4' energy: -45.070 flat angles P-C4'-P energy: -27.133 tors. eta vs tors. theta energy: -47.338 Dist. restrs. and SS energy: 1.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -511.723945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.723945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.905730 (E_RNA) where: Base-Base interactions energy: -307.834 where: short stacking energy: -150.610 Base-Backbone interact. energy: -0.431 local terms energy: -203.640462 where: bonds (distance) C4'-P energy: -43.731 bonds (distance) P-C4' energy: -43.136 flat angles C4'-P-C4' energy: -47.511 flat angles P-C4'-P energy: -30.749 tors. eta vs tors. theta energy: -38.514 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -480.378145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.378145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.717165 (E_RNA) where: Base-Base interactions energy: -307.658 where: short stacking energy: -152.861 Base-Backbone interact. energy: -0.732 local terms energy: -172.326575 where: bonds (distance) C4'-P energy: -36.673 bonds (distance) P-C4' energy: -38.590 flat angles C4'-P-C4' energy: -36.924 flat angles P-C4'-P energy: -25.864 tors. eta vs tors. theta energy: -34.276 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -463.770020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.770020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.579873 (E_RNA) where: Base-Base interactions energy: -284.686 where: short stacking energy: -125.886 Base-Backbone interact. energy: 0.105 local terms energy: -179.998512 where: bonds (distance) C4'-P energy: -35.650 bonds (distance) P-C4' energy: -41.323 flat angles C4'-P-C4' energy: -41.973 flat angles P-C4'-P energy: -28.787 tors. eta vs tors. theta energy: -32.266 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -418.351806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.351806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.784644 (E_RNA) where: Base-Base interactions energy: -253.704 where: short stacking energy: -113.208 Base-Backbone interact. energy: -0.264 local terms energy: -164.816713 where: bonds (distance) C4'-P energy: -38.542 bonds (distance) P-C4' energy: -30.341 flat angles C4'-P-C4' energy: -46.049 flat angles P-C4'-P energy: -26.980 tors. eta vs tors. theta energy: -22.905 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -436.947536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.947536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.126543 (E_RNA) where: Base-Base interactions energy: -259.189 where: short stacking energy: -124.422 Base-Backbone interact. energy: -1.004 local terms energy: -177.933367 where: bonds (distance) C4'-P energy: -33.126 bonds (distance) P-C4' energy: -43.722 flat angles C4'-P-C4' energy: -42.374 flat angles P-C4'-P energy: -27.418 tors. eta vs tors. theta energy: -31.294 Dist. restrs. and SS energy: 1.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -731.138164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.138164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.556533 (E_RNA) where: Base-Base interactions energy: -484.417 where: short stacking energy: -214.667 Base-Backbone interact. energy: -1.334 local terms energy: -245.805718 where: bonds (distance) C4'-P energy: -51.521 bonds (distance) P-C4' energy: -48.146 flat angles C4'-P-C4' energy: -47.696 flat angles P-C4'-P energy: -33.803 tors. eta vs tors. theta energy: -64.640 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -674.035318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.035318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.468847 (E_RNA) where: Base-Base interactions energy: -439.884 where: short stacking energy: -212.758 Base-Backbone interact. energy: -0.145 local terms energy: -234.440502 where: bonds (distance) C4'-P energy: -40.044 bonds (distance) P-C4' energy: -48.275 flat angles C4'-P-C4' energy: -51.984 flat angles P-C4'-P energy: -29.558 tors. eta vs tors. theta energy: -64.580 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -590.085011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.085011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.301315 (E_RNA) where: Base-Base interactions energy: -379.850 where: short stacking energy: -194.652 Base-Backbone interact. energy: -0.558 local terms energy: -209.893442 where: bonds (distance) C4'-P energy: -33.772 bonds (distance) P-C4' energy: -41.779 flat angles C4'-P-C4' energy: -48.817 flat angles P-C4'-P energy: -33.909 tors. eta vs tors. theta energy: -51.617 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -575.909521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.909521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.181135 (E_RNA) where: Base-Base interactions energy: -353.046 where: short stacking energy: -190.716 Base-Backbone interact. energy: -1.380 local terms energy: -221.755623 where: bonds (distance) C4'-P energy: -39.039 bonds (distance) P-C4' energy: -53.474 flat angles C4'-P-C4' energy: -46.010 flat angles P-C4'-P energy: -27.336 tors. eta vs tors. theta energy: -55.897 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -537.288608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.288608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.129014 (E_RNA) where: Base-Base interactions energy: -343.738 where: short stacking energy: -180.220 Base-Backbone interact. energy: -0.323 local terms energy: -194.067351 where: bonds (distance) C4'-P energy: -42.019 bonds (distance) P-C4' energy: -32.391 flat angles C4'-P-C4' energy: -46.837 flat angles P-C4'-P energy: -24.929 tors. eta vs tors. theta energy: -47.892 Dist. restrs. and SS energy: 0.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -520.812347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.812347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.667072 (E_RNA) where: Base-Base interactions energy: -329.963 where: short stacking energy: -150.159 Base-Backbone interact. energy: 1.412 local terms energy: -194.116172 where: bonds (distance) C4'-P energy: -42.169 bonds (distance) P-C4' energy: -47.742 flat angles C4'-P-C4' energy: -44.756 flat angles P-C4'-P energy: -26.084 tors. eta vs tors. theta energy: -33.365 Dist. restrs. and SS energy: 1.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -514.275140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.275140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.752650 (E_RNA) where: Base-Base interactions energy: -330.081 where: short stacking energy: -154.734 Base-Backbone interact. energy: -2.259 local terms energy: -182.412461 where: bonds (distance) C4'-P energy: -38.654 bonds (distance) P-C4' energy: -38.570 flat angles C4'-P-C4' energy: -43.472 flat angles P-C4'-P energy: -24.491 tors. eta vs tors. theta energy: -37.226 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -469.510093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.510093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.377831 (E_RNA) where: Base-Base interactions energy: -294.504 where: short stacking energy: -136.788 Base-Backbone interact. energy: -1.639 local terms energy: -174.234861 where: bonds (distance) C4'-P energy: -43.948 bonds (distance) P-C4' energy: -42.527 flat angles C4'-P-C4' energy: -35.392 flat angles P-C4'-P energy: -26.790 tors. eta vs tors. theta energy: -25.577 Dist. restrs. and SS energy: 0.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -440.916998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.916998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.090151 (E_RNA) where: Base-Base interactions energy: -269.410 where: short stacking energy: -125.968 Base-Backbone interact. energy: 0.777 local terms energy: -172.456713 where: bonds (distance) C4'-P energy: -49.544 bonds (distance) P-C4' energy: -32.648 flat angles C4'-P-C4' energy: -43.502 flat angles P-C4'-P energy: -26.268 tors. eta vs tors. theta energy: -20.496 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -400.212446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.212446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.714709 (E_RNA) where: Base-Base interactions energy: -236.823 where: short stacking energy: -101.157 Base-Backbone interact. energy: -0.437 local terms energy: -163.454420 where: bonds (distance) C4'-P energy: -38.701 bonds (distance) P-C4' energy: -37.925 flat angles C4'-P-C4' energy: -41.384 flat angles P-C4'-P energy: -26.558 tors. eta vs tors. theta energy: -18.887 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -742.274546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.274546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.928149 (E_RNA) where: Base-Base interactions energy: -498.968 where: short stacking energy: -209.172 Base-Backbone interact. energy: -2.180 local terms energy: -241.780351 where: bonds (distance) C4'-P energy: -43.285 bonds (distance) P-C4' energy: -50.344 flat angles C4'-P-C4' energy: -52.283 flat angles P-C4'-P energy: -36.059 tors. eta vs tors. theta energy: -59.810 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -681.847330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.847330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.457462 (E_RNA) where: Base-Base interactions energy: -446.228 where: short stacking energy: -217.087 Base-Backbone interact. energy: -1.438 local terms energy: -234.791336 where: bonds (distance) C4'-P energy: -44.282 bonds (distance) P-C4' energy: -48.065 flat angles C4'-P-C4' energy: -48.857 flat angles P-C4'-P energy: -28.692 tors. eta vs tors. theta energy: -64.896 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -592.708100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.708100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.903649 (E_RNA) where: Base-Base interactions energy: -376.148 where: short stacking energy: -194.932 Base-Backbone interact. energy: -0.044 local terms energy: -216.711047 where: bonds (distance) C4'-P energy: -41.477 bonds (distance) P-C4' energy: -47.941 flat angles C4'-P-C4' energy: -48.224 flat angles P-C4'-P energy: -29.765 tors. eta vs tors. theta energy: -49.304 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -566.878975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.878975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.018859 (E_RNA) where: Base-Base interactions energy: -356.124 where: short stacking energy: -177.006 Base-Backbone interact. energy: -0.582 local terms energy: -210.312898 where: bonds (distance) C4'-P energy: -48.291 bonds (distance) P-C4' energy: -44.789 flat angles C4'-P-C4' energy: -42.092 flat angles P-C4'-P energy: -27.255 tors. eta vs tors. theta energy: -47.886 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -556.036742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.036742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.463887 (E_RNA) where: Base-Base interactions energy: -352.577 where: short stacking energy: -174.068 Base-Backbone interact. energy: -0.111 local terms energy: -203.775730 where: bonds (distance) C4'-P energy: -37.032 bonds (distance) P-C4' energy: -40.723 flat angles C4'-P-C4' energy: -42.625 flat angles P-C4'-P energy: -35.358 tors. eta vs tors. theta energy: -48.038 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -499.516868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.516868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.980729 (E_RNA) where: Base-Base interactions energy: -312.056 where: short stacking energy: -151.738 Base-Backbone interact. energy: -0.374 local terms energy: -188.551546 where: bonds (distance) C4'-P energy: -42.677 bonds (distance) P-C4' energy: -46.098 flat angles C4'-P-C4' energy: -41.890 flat angles P-C4'-P energy: -19.972 tors. eta vs tors. theta energy: -37.914 Dist. restrs. and SS energy: 1.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -486.269002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.269002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.551180 (E_RNA) where: Base-Base interactions energy: -300.691 where: short stacking energy: -134.921 Base-Backbone interact. energy: -0.663 local terms energy: -186.197691 where: bonds (distance) C4'-P energy: -47.003 bonds (distance) P-C4' energy: -41.411 flat angles C4'-P-C4' energy: -44.754 flat angles P-C4'-P energy: -21.329 tors. eta vs tors. theta energy: -31.701 Dist. restrs. and SS energy: 1.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -470.786831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.786831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.269557 (E_RNA) where: Base-Base interactions energy: -297.123 where: short stacking energy: -153.508 Base-Backbone interact. energy: 0.352 local terms energy: -174.498305 where: bonds (distance) C4'-P energy: -40.520 bonds (distance) P-C4' energy: -40.627 flat angles C4'-P-C4' energy: -31.285 flat angles P-C4'-P energy: -29.921 tors. eta vs tors. theta energy: -32.145 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -433.429636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.429636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.964548 (E_RNA) where: Base-Base interactions energy: -269.605 where: short stacking energy: -127.857 Base-Backbone interact. energy: 1.443 local terms energy: -165.803049 where: bonds (distance) C4'-P energy: -33.439 bonds (distance) P-C4' energy: -40.804 flat angles C4'-P-C4' energy: -39.454 flat angles P-C4'-P energy: -24.425 tors. eta vs tors. theta energy: -27.681 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -416.579929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.579929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.676812 (E_RNA) where: Base-Base interactions energy: -259.819 where: short stacking energy: -127.206 Base-Backbone interact. energy: -0.526 local terms energy: -156.332029 where: bonds (distance) C4'-P energy: -37.763 bonds (distance) P-C4' energy: -26.862 flat angles C4'-P-C4' energy: -35.722 flat angles P-C4'-P energy: -30.327 tors. eta vs tors. theta energy: -25.657 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -746.548707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.548707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.151677 (E_RNA) where: Base-Base interactions energy: -506.453 where: short stacking energy: -229.090 Base-Backbone interact. energy: -0.672 local terms energy: -240.026624 where: bonds (distance) C4'-P energy: -48.366 bonds (distance) P-C4' energy: -31.636 flat angles C4'-P-C4' energy: -57.982 flat angles P-C4'-P energy: -28.535 tors. eta vs tors. theta energy: -73.507 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -661.485673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.485673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.967586 (E_RNA) where: Base-Base interactions energy: -428.277 where: short stacking energy: -196.640 Base-Backbone interact. energy: 0.401 local terms energy: -234.091914 where: bonds (distance) C4'-P energy: -46.411 bonds (distance) P-C4' energy: -43.987 flat angles C4'-P-C4' energy: -51.548 flat angles P-C4'-P energy: -32.505 tors. eta vs tors. theta energy: -59.641 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -581.551814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.551814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.126225 (E_RNA) where: Base-Base interactions energy: -361.781 where: short stacking energy: -186.092 Base-Backbone interact. energy: -0.126 local terms energy: -220.219147 where: bonds (distance) C4'-P energy: -45.329 bonds (distance) P-C4' energy: -49.558 flat angles C4'-P-C4' energy: -45.351 flat angles P-C4'-P energy: -28.299 tors. eta vs tors. theta energy: -51.682 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -583.156779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.156779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.341494 (E_RNA) where: Base-Base interactions energy: -356.642 where: short stacking energy: -179.538 Base-Backbone interact. energy: -0.123 local terms energy: -226.575847 where: bonds (distance) C4'-P energy: -48.891 bonds (distance) P-C4' energy: -46.819 flat angles C4'-P-C4' energy: -46.169 flat angles P-C4'-P energy: -33.569 tors. eta vs tors. theta energy: -51.127 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -536.359798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.359798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.498641 (E_RNA) where: Base-Base interactions energy: -344.858 where: short stacking energy: -160.451 Base-Backbone interact. energy: -0.558 local terms energy: -191.082722 where: bonds (distance) C4'-P energy: -35.715 bonds (distance) P-C4' energy: -43.293 flat angles C4'-P-C4' energy: -40.204 flat angles P-C4'-P energy: -29.943 tors. eta vs tors. theta energy: -41.927 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -515.464417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.464417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.744423 (E_RNA) where: Base-Base interactions energy: -335.127 where: short stacking energy: -148.241 Base-Backbone interact. energy: 0.484 local terms energy: -181.102006 where: bonds (distance) C4'-P energy: -36.221 bonds (distance) P-C4' energy: -47.812 flat angles C4'-P-C4' energy: -31.944 flat angles P-C4'-P energy: -23.352 tors. eta vs tors. theta energy: -41.773 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -493.518723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.518723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.014375 (E_RNA) where: Base-Base interactions energy: -296.497 where: short stacking energy: -146.109 Base-Backbone interact. energy: -0.716 local terms energy: -196.801788 where: bonds (distance) C4'-P energy: -43.285 bonds (distance) P-C4' energy: -42.355 flat angles C4'-P-C4' energy: -42.309 flat angles P-C4'-P energy: -29.099 tors. eta vs tors. theta energy: -39.754 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -479.081284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.081284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.799503 (E_RNA) where: Base-Base interactions energy: -293.238 where: short stacking energy: -135.593 Base-Backbone interact. energy: -0.773 local terms energy: -185.788339 where: bonds (distance) C4'-P energy: -36.233 bonds (distance) P-C4' energy: -41.838 flat angles C4'-P-C4' energy: -47.381 flat angles P-C4'-P energy: -32.464 tors. eta vs tors. theta energy: -27.872 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -438.406299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.406299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.851005 (E_RNA) where: Base-Base interactions energy: -274.697 where: short stacking energy: -119.409 Base-Backbone interact. energy: 1.861 local terms energy: -166.014505 where: bonds (distance) C4'-P energy: -40.531 bonds (distance) P-C4' energy: -35.331 flat angles C4'-P-C4' energy: -40.778 flat angles P-C4'-P energy: -27.940 tors. eta vs tors. theta energy: -21.435 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -400.651829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.651829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.591346 (E_RNA) where: Base-Base interactions energy: -244.726 where: short stacking energy: -110.432 Base-Backbone interact. energy: -1.231 local terms energy: -156.634569 where: bonds (distance) C4'-P energy: -42.920 bonds (distance) P-C4' energy: -40.076 flat angles C4'-P-C4' energy: -41.831 flat angles P-C4'-P energy: -23.728 tors. eta vs tors. theta energy: -8.080 Dist. restrs. and SS energy: 1.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -737.749629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.749629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.976389 (E_RNA) where: Base-Base interactions energy: -487.224 where: short stacking energy: -204.376 Base-Backbone interact. energy: -2.186 local terms energy: -250.566539 where: bonds (distance) C4'-P energy: -52.046 bonds (distance) P-C4' energy: -47.195 flat angles C4'-P-C4' energy: -55.046 flat angles P-C4'-P energy: -32.558 tors. eta vs tors. theta energy: -63.721 Dist. restrs. and SS energy: 2.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -645.202594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.202594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.261376 (E_RNA) where: Base-Base interactions energy: -419.425 where: short stacking energy: -206.460 Base-Backbone interact. energy: -0.386 local terms energy: -226.450971 where: bonds (distance) C4'-P energy: -39.497 bonds (distance) P-C4' energy: -45.658 flat angles C4'-P-C4' energy: -50.142 flat angles P-C4'-P energy: -36.952 tors. eta vs tors. theta energy: -54.203 Dist. restrs. and SS energy: 1.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -573.896202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.896202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.078964 (E_RNA) where: Base-Base interactions energy: -362.769 where: short stacking energy: -179.349 Base-Backbone interact. energy: 1.238 local terms energy: -212.548063 where: bonds (distance) C4'-P energy: -36.150 bonds (distance) P-C4' energy: -52.192 flat angles C4'-P-C4' energy: -45.414 flat angles P-C4'-P energy: -27.406 tors. eta vs tors. theta energy: -51.386 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -558.929688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.929688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.758612 (E_RNA) where: Base-Base interactions energy: -349.237 where: short stacking energy: -187.597 Base-Backbone interact. energy: -0.836 local terms energy: -209.685904 where: bonds (distance) C4'-P energy: -40.026 bonds (distance) P-C4' energy: -41.583 flat angles C4'-P-C4' energy: -49.460 flat angles P-C4'-P energy: -32.551 tors. eta vs tors. theta energy: -46.066 Dist. restrs. and SS energy: 0.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -532.983871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.983871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.034053 (E_RNA) where: Base-Base interactions energy: -336.696 where: short stacking energy: -167.763 Base-Backbone interact. energy: 0.213 local terms energy: -197.551284 where: bonds (distance) C4'-P energy: -44.577 bonds (distance) P-C4' energy: -42.179 flat angles C4'-P-C4' energy: -39.458 flat angles P-C4'-P energy: -26.724 tors. eta vs tors. theta energy: -44.613 Dist. restrs. and SS energy: 1.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -520.103075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.103075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.539343 (E_RNA) where: Base-Base interactions energy: -314.451 where: short stacking energy: -170.346 Base-Backbone interact. energy: 0.426 local terms energy: -206.514178 where: bonds (distance) C4'-P energy: -42.894 bonds (distance) P-C4' energy: -38.656 flat angles C4'-P-C4' energy: -43.403 flat angles P-C4'-P energy: -33.823 tors. eta vs tors. theta energy: -47.739 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -487.947843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.947843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.318070 (E_RNA) where: Base-Base interactions energy: -300.908 where: short stacking energy: -140.974 Base-Backbone interact. energy: 0.320 local terms energy: -187.729316 where: bonds (distance) C4'-P energy: -43.986 bonds (distance) P-C4' energy: -38.257 flat angles C4'-P-C4' energy: -33.639 flat angles P-C4'-P energy: -31.093 tors. eta vs tors. theta energy: -40.753 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -459.183418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.183418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.381150 (E_RNA) where: Base-Base interactions energy: -307.691 where: short stacking energy: -138.771 Base-Backbone interact. energy: 1.134 local terms energy: -152.824540 where: bonds (distance) C4'-P energy: -31.707 bonds (distance) P-C4' energy: -42.149 flat angles C4'-P-C4' energy: -33.569 flat angles P-C4'-P energy: -21.452 tors. eta vs tors. theta energy: -23.949 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -449.800912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.800912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.764036 (E_RNA) where: Base-Base interactions energy: -291.104 where: short stacking energy: -126.731 Base-Backbone interact. energy: 4.769 local terms energy: -164.429088 where: bonds (distance) C4'-P energy: -35.838 bonds (distance) P-C4' energy: -37.856 flat angles C4'-P-C4' energy: -41.131 flat angles P-C4'-P energy: -25.858 tors. eta vs tors. theta energy: -23.746 Dist. restrs. and SS energy: 0.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -430.285538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.285538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.670525 (E_RNA) where: Base-Base interactions energy: -258.280 where: short stacking energy: -119.303 Base-Backbone interact. energy: 0.777 local terms energy: -173.167343 where: bonds (distance) C4'-P energy: -33.573 bonds (distance) P-C4' energy: -48.313 flat angles C4'-P-C4' energy: -41.709 flat angles P-C4'-P energy: -29.104 tors. eta vs tors. theta energy: -20.469 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -747.581002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.581002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.372068 (E_RNA) where: Base-Base interactions energy: -506.429 where: short stacking energy: -224.506 Base-Backbone interact. energy: -1.982 local terms energy: -239.960714 where: bonds (distance) C4'-P energy: -40.888 bonds (distance) P-C4' energy: -48.567 flat angles C4'-P-C4' energy: -51.700 flat angles P-C4'-P energy: -35.299 tors. eta vs tors. theta energy: -63.506 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -653.296825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.296825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.573277 (E_RNA) where: Base-Base interactions energy: -409.456 where: short stacking energy: -211.634 Base-Backbone interact. energy: 0.193 local terms energy: -244.310127 where: bonds (distance) C4'-P energy: -46.677 bonds (distance) P-C4' energy: -49.886 flat angles C4'-P-C4' energy: -44.081 flat angles P-C4'-P energy: -42.499 tors. eta vs tors. theta energy: -61.166 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -601.911413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.911413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.178720 (E_RNA) where: Base-Base interactions energy: -382.692 where: short stacking energy: -206.360 Base-Backbone interact. energy: -0.330 local terms energy: -219.156813 where: bonds (distance) C4'-P energy: -37.485 bonds (distance) P-C4' energy: -44.289 flat angles C4'-P-C4' energy: -46.926 flat angles P-C4'-P energy: -31.825 tors. eta vs tors. theta energy: -58.631 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -567.921687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.921687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.841764 (E_RNA) where: Base-Base interactions energy: -351.094 where: short stacking energy: -185.447 Base-Backbone interact. energy: -0.592 local terms energy: -218.155976 where: bonds (distance) C4'-P energy: -50.959 bonds (distance) P-C4' energy: -48.862 flat angles C4'-P-C4' energy: -46.712 flat angles P-C4'-P energy: -26.293 tors. eta vs tors. theta energy: -45.330 Dist. restrs. and SS energy: 1.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -535.025457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.025457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.454908 (E_RNA) where: Base-Base interactions energy: -334.611 where: short stacking energy: -168.521 Base-Backbone interact. energy: -0.599 local terms energy: -201.245327 where: bonds (distance) C4'-P energy: -43.753 bonds (distance) P-C4' energy: -51.016 flat angles C4'-P-C4' energy: -40.912 flat angles P-C4'-P energy: -28.793 tors. eta vs tors. theta energy: -36.770 Dist. restrs. and SS energy: 1.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -512.291537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.291537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.933240 (E_RNA) where: Base-Base interactions energy: -315.908 where: short stacking energy: -161.455 Base-Backbone interact. energy: 1.439 local terms energy: -198.464251 where: bonds (distance) C4'-P energy: -43.465 bonds (distance) P-C4' energy: -37.680 flat angles C4'-P-C4' energy: -42.249 flat angles P-C4'-P energy: -31.894 tors. eta vs tors. theta energy: -43.176 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -465.497179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.497179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.152826 (E_RNA) where: Base-Base interactions energy: -287.443 where: short stacking energy: -136.635 Base-Backbone interact. energy: -0.639 local terms energy: -178.070541 where: bonds (distance) C4'-P energy: -41.872 bonds (distance) P-C4' energy: -51.211 flat angles C4'-P-C4' energy: -34.845 flat angles P-C4'-P energy: -16.633 tors. eta vs tors. theta energy: -33.510 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -463.504566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.504566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.636355 (E_RNA) where: Base-Base interactions energy: -275.768 where: short stacking energy: -129.889 Base-Backbone interact. energy: -0.204 local terms energy: -188.664958 where: bonds (distance) C4'-P energy: -39.121 bonds (distance) P-C4' energy: -43.822 flat angles C4'-P-C4' energy: -45.883 flat angles P-C4'-P energy: -28.519 tors. eta vs tors. theta energy: -31.320 Dist. restrs. and SS energy: 1.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -435.348395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.348395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.611528 (E_RNA) where: Base-Base interactions energy: -282.491 where: short stacking energy: -124.611 Base-Backbone interact. energy: 1.518 local terms energy: -154.638065 where: bonds (distance) C4'-P energy: -40.946 bonds (distance) P-C4' energy: -37.523 flat angles C4'-P-C4' energy: -33.478 flat angles P-C4'-P energy: -16.497 tors. eta vs tors. theta energy: -26.194 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -433.335836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.335836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.754376 (E_RNA) where: Base-Base interactions energy: -263.124 where: short stacking energy: -109.601 Base-Backbone interact. energy: -2.078 local terms energy: -168.552510 where: bonds (distance) C4'-P energy: -47.147 bonds (distance) P-C4' energy: -36.300 flat angles C4'-P-C4' energy: -34.070 flat angles P-C4'-P energy: -28.156 tors. eta vs tors. theta energy: -22.880 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -732.556525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.556525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.147173 (E_RNA) where: Base-Base interactions energy: -492.422 where: short stacking energy: -217.012 Base-Backbone interact. energy: -2.031 local terms energy: -239.694965 where: bonds (distance) C4'-P energy: -42.938 bonds (distance) P-C4' energy: -48.449 flat angles C4'-P-C4' energy: -50.251 flat angles P-C4'-P energy: -31.729 tors. eta vs tors. theta energy: -66.327 Dist. restrs. and SS energy: 1.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -636.207664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.207664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.567907 (E_RNA) where: Base-Base interactions energy: -399.550 where: short stacking energy: -211.266 Base-Backbone interact. energy: -0.624 local terms energy: -236.394375 where: bonds (distance) C4'-P energy: -45.701 bonds (distance) P-C4' energy: -52.972 flat angles C4'-P-C4' energy: -53.064 flat angles P-C4'-P energy: -27.102 tors. eta vs tors. theta energy: -57.554 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -633.795325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.795325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.147669 (E_RNA) where: Base-Base interactions energy: -405.721 where: short stacking energy: -197.126 Base-Backbone interact. energy: -0.332 local terms energy: -228.094312 where: bonds (distance) C4'-P energy: -40.459 bonds (distance) P-C4' energy: -41.928 flat angles C4'-P-C4' energy: -55.437 flat angles P-C4'-P energy: -36.840 tors. eta vs tors. theta energy: -53.431 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -577.109993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.109993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.272143 (E_RNA) where: Base-Base interactions energy: -370.567 where: short stacking energy: -189.768 Base-Backbone interact. energy: 1.023 local terms energy: -208.728863 where: bonds (distance) C4'-P energy: -41.446 bonds (distance) P-C4' energy: -45.205 flat angles C4'-P-C4' energy: -44.745 flat angles P-C4'-P energy: -24.285 tors. eta vs tors. theta energy: -53.049 Dist. restrs. and SS energy: 1.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -542.970430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.970430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.210330 (E_RNA) where: Base-Base interactions energy: -336.063 where: short stacking energy: -168.634 Base-Backbone interact. energy: -0.187 local terms energy: -206.959987 where: bonds (distance) C4'-P energy: -51.296 bonds (distance) P-C4' energy: -42.484 flat angles C4'-P-C4' energy: -48.241 flat angles P-C4'-P energy: -27.683 tors. eta vs tors. theta energy: -37.256 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -489.466499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.466499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.982904 (E_RNA) where: Base-Base interactions energy: -301.796 where: short stacking energy: -148.336 Base-Backbone interact. energy: -0.811 local terms energy: -187.376044 where: bonds (distance) C4'-P energy: -31.022 bonds (distance) P-C4' energy: -44.990 flat angles C4'-P-C4' energy: -44.150 flat angles P-C4'-P energy: -32.401 tors. eta vs tors. theta energy: -34.813 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -469.205514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.205514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.536657 (E_RNA) where: Base-Base interactions energy: -297.791 where: short stacking energy: -131.657 Base-Backbone interact. energy: -2.016 local terms energy: -169.729697 where: bonds (distance) C4'-P energy: -33.306 bonds (distance) P-C4' energy: -37.542 flat angles C4'-P-C4' energy: -39.315 flat angles P-C4'-P energy: -28.535 tors. eta vs tors. theta energy: -31.032 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -473.597437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.597437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.624917 (E_RNA) where: Base-Base interactions energy: -285.502 where: short stacking energy: -148.344 Base-Backbone interact. energy: -0.319 local terms energy: -188.803482 where: bonds (distance) C4'-P energy: -47.938 bonds (distance) P-C4' energy: -44.291 flat angles C4'-P-C4' energy: -42.370 flat angles P-C4'-P energy: -20.026 tors. eta vs tors. theta energy: -34.179 Dist. restrs. and SS energy: 1.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -448.313959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.313959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.453263 (E_RNA) where: Base-Base interactions energy: -275.446 where: short stacking energy: -120.010 Base-Backbone interact. energy: -2.543 local terms energy: -170.463712 where: bonds (distance) C4'-P energy: -37.679 bonds (distance) P-C4' energy: -36.363 flat angles C4'-P-C4' energy: -38.855 flat angles P-C4'-P energy: -33.148 tors. eta vs tors. theta energy: -24.418 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -411.778440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.778440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.192444 (E_RNA) where: Base-Base interactions energy: -255.185 where: short stacking energy: -110.652 Base-Backbone interact. energy: -0.659 local terms energy: -156.348285 where: bonds (distance) C4'-P energy: -39.690 bonds (distance) P-C4' energy: -41.799 flat angles C4'-P-C4' energy: -35.782 flat angles P-C4'-P energy: -23.567 tors. eta vs tors. theta energy: -15.510 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -731.878330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.878330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.346077 (E_RNA) where: Base-Base interactions energy: -482.123 where: short stacking energy: -225.528 Base-Backbone interact. energy: -3.775 local terms energy: -246.448029 where: bonds (distance) C4'-P energy: -45.488 bonds (distance) P-C4' energy: -49.219 flat angles C4'-P-C4' energy: -50.793 flat angles P-C4'-P energy: -36.834 tors. eta vs tors. theta energy: -64.115 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -627.145896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.145896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.947086 (E_RNA) where: Base-Base interactions energy: -388.818 where: short stacking energy: -197.812 Base-Backbone interact. energy: 0.689 local terms energy: -239.818810 where: bonds (distance) C4'-P energy: -45.328 bonds (distance) P-C4' energy: -47.929 flat angles C4'-P-C4' energy: -58.208 flat angles P-C4'-P energy: -32.532 tors. eta vs tors. theta energy: -55.821 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -625.323688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.323688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.002324 (E_RNA) where: Base-Base interactions energy: -411.864 where: short stacking energy: -193.286 Base-Backbone interact. energy: -0.514 local terms energy: -213.624528 where: bonds (distance) C4'-P energy: -44.345 bonds (distance) P-C4' energy: -37.649 flat angles C4'-P-C4' energy: -46.828 flat angles P-C4'-P energy: -31.954 tors. eta vs tors. theta energy: -52.848 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -579.958416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.958416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.225834 (E_RNA) where: Base-Base interactions energy: -372.882 where: short stacking energy: -189.366 Base-Backbone interact. energy: -0.253 local terms energy: -207.090779 where: bonds (distance) C4'-P energy: -39.189 bonds (distance) P-C4' energy: -37.870 flat angles C4'-P-C4' energy: -41.329 flat angles P-C4'-P energy: -31.280 tors. eta vs tors. theta energy: -57.422 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -560.029191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.029191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.317194 (E_RNA) where: Base-Base interactions energy: -364.622 where: short stacking energy: -163.845 Base-Backbone interact. energy: -0.422 local terms energy: -195.273068 where: bonds (distance) C4'-P energy: -41.530 bonds (distance) P-C4' energy: -38.595 flat angles C4'-P-C4' energy: -38.801 flat angles P-C4'-P energy: -29.768 tors. eta vs tors. theta energy: -46.579 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -525.159491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.159491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.703724 (E_RNA) where: Base-Base interactions energy: -317.238 where: short stacking energy: -147.031 Base-Backbone interact. energy: -0.922 local terms energy: -207.543552 where: bonds (distance) C4'-P energy: -37.540 bonds (distance) P-C4' energy: -50.196 flat angles C4'-P-C4' energy: -47.970 flat angles P-C4'-P energy: -34.274 tors. eta vs tors. theta energy: -37.564 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -472.098762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.098762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.215424 (E_RNA) where: Base-Base interactions energy: -299.571 where: short stacking energy: -138.039 Base-Backbone interact. energy: -0.916 local terms energy: -171.728177 where: bonds (distance) C4'-P energy: -29.102 bonds (distance) P-C4' energy: -45.483 flat angles C4'-P-C4' energy: -39.956 flat angles P-C4'-P energy: -26.968 tors. eta vs tors. theta energy: -30.219 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -464.750818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.750818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.788686 (E_RNA) where: Base-Base interactions energy: -293.112 where: short stacking energy: -145.913 Base-Backbone interact. energy: -0.520 local terms energy: -172.156488 where: bonds (distance) C4'-P energy: -30.844 bonds (distance) P-C4' energy: -35.072 flat angles C4'-P-C4' energy: -43.420 flat angles P-C4'-P energy: -27.122 tors. eta vs tors. theta energy: -35.699 Dist. restrs. and SS energy: 1.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -428.746737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.746737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.283715 (E_RNA) where: Base-Base interactions energy: -271.407 where: short stacking energy: -124.607 Base-Backbone interact. energy: 0.139 local terms energy: -158.015607 where: bonds (distance) C4'-P energy: -32.825 bonds (distance) P-C4' energy: -37.699 flat angles C4'-P-C4' energy: -31.640 flat angles P-C4'-P energy: -30.288 tors. eta vs tors. theta energy: -25.564 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -447.414468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.414468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.646521 (E_RNA) where: Base-Base interactions energy: -287.772 where: short stacking energy: -138.614 Base-Backbone interact. energy: -2.343 local terms energy: -157.531443 where: bonds (distance) C4'-P energy: -45.607 bonds (distance) P-C4' energy: -29.378 flat angles C4'-P-C4' energy: -36.299 flat angles P-C4'-P energy: -23.514 tors. eta vs tors. theta energy: -22.733 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -742.131707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.131707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.775044 (E_RNA) where: Base-Base interactions energy: -474.589 where: short stacking energy: -214.972 Base-Backbone interact. energy: -4.919 local terms energy: -263.266602 where: bonds (distance) C4'-P energy: -52.412 bonds (distance) P-C4' energy: -49.697 flat angles C4'-P-C4' energy: -52.229 flat angles P-C4'-P energy: -35.941 tors. eta vs tors. theta energy: -72.988 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -626.641040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.641040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.950571 (E_RNA) where: Base-Base interactions energy: -399.248 where: short stacking energy: -193.833 Base-Backbone interact. energy: -0.371 local terms energy: -227.331782 where: bonds (distance) C4'-P energy: -51.557 bonds (distance) P-C4' energy: -48.639 flat angles C4'-P-C4' energy: -49.810 flat angles P-C4'-P energy: -29.478 tors. eta vs tors. theta energy: -47.848 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -586.679165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.679165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.796329 (E_RNA) where: Base-Base interactions energy: -371.488 where: short stacking energy: -178.972 Base-Backbone interact. energy: 2.663 local terms energy: -217.970491 where: bonds (distance) C4'-P energy: -42.641 bonds (distance) P-C4' energy: -45.735 flat angles C4'-P-C4' energy: -48.862 flat angles P-C4'-P energy: -30.429 tors. eta vs tors. theta energy: -50.303 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -556.679784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.679784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.201434 (E_RNA) where: Base-Base interactions energy: -349.623 where: short stacking energy: -182.840 Base-Backbone interact. energy: -0.274 local terms energy: -207.304277 where: bonds (distance) C4'-P energy: -36.708 bonds (distance) P-C4' energy: -44.677 flat angles C4'-P-C4' energy: -47.530 flat angles P-C4'-P energy: -31.156 tors. eta vs tors. theta energy: -47.233 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -529.564558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.564558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.991331 (E_RNA) where: Base-Base interactions energy: -343.916 where: short stacking energy: -149.782 Base-Backbone interact. energy: -0.761 local terms energy: -185.313861 where: bonds (distance) C4'-P energy: -42.382 bonds (distance) P-C4' energy: -48.897 flat angles C4'-P-C4' energy: -42.354 flat angles P-C4'-P energy: -16.541 tors. eta vs tors. theta energy: -35.140 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -519.953585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.953585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.373369 (E_RNA) where: Base-Base interactions energy: -329.146 where: short stacking energy: -161.447 Base-Backbone interact. energy: -0.395 local terms energy: -190.833314 where: bonds (distance) C4'-P energy: -35.409 bonds (distance) P-C4' energy: -44.132 flat angles C4'-P-C4' energy: -49.340 flat angles P-C4'-P energy: -25.755 tors. eta vs tors. theta energy: -36.196 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -480.027188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.027188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.385218 (E_RNA) where: Base-Base interactions energy: -301.131 where: short stacking energy: -153.525 Base-Backbone interact. energy: 0.528 local terms energy: -179.782192 where: bonds (distance) C4'-P energy: -47.857 bonds (distance) P-C4' energy: -38.060 flat angles C4'-P-C4' energy: -43.157 flat angles P-C4'-P energy: -20.123 tors. eta vs tors. theta energy: -30.586 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -466.979253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.979253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.608686 (E_RNA) where: Base-Base interactions energy: -279.938 where: short stacking energy: -140.919 Base-Backbone interact. energy: -1.160 local terms energy: -188.510851 where: bonds (distance) C4'-P energy: -44.408 bonds (distance) P-C4' energy: -41.620 flat angles C4'-P-C4' energy: -44.208 flat angles P-C4'-P energy: -23.562 tors. eta vs tors. theta energy: -34.713 Dist. restrs. and SS energy: 2.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -434.540101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.540101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.263981 (E_RNA) where: Base-Base interactions energy: -279.515 where: short stacking energy: -141.134 Base-Backbone interact. energy: 0.016 local terms energy: -155.765049 where: bonds (distance) C4'-P energy: -24.378 bonds (distance) P-C4' energy: -39.947 flat angles C4'-P-C4' energy: -35.332 flat angles P-C4'-P energy: -25.690 tors. eta vs tors. theta energy: -30.418 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -402.566823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.566823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.327694 (E_RNA) where: Base-Base interactions energy: -251.599 where: short stacking energy: -115.617 Base-Backbone interact. energy: 0.029 local terms energy: -154.758366 where: bonds (distance) C4'-P energy: -37.762 bonds (distance) P-C4' energy: -43.084 flat angles C4'-P-C4' energy: -35.501 flat angles P-C4'-P energy: -27.107 tors. eta vs tors. theta energy: -11.303 Dist. restrs. and SS energy: 3.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -737.673660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.673660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.760097 (E_RNA) where: Base-Base interactions energy: -493.245 where: short stacking energy: -210.918 Base-Backbone interact. energy: -3.416 local terms energy: -241.099927 where: bonds (distance) C4'-P energy: -42.822 bonds (distance) P-C4' energy: -53.515 flat angles C4'-P-C4' energy: -46.166 flat angles P-C4'-P energy: -32.329 tors. eta vs tors. theta energy: -66.268 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -647.136046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.136046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.409559 (E_RNA) where: Base-Base interactions energy: -404.250 where: short stacking energy: -204.009 Base-Backbone interact. energy: 0.302 local terms energy: -243.462251 where: bonds (distance) C4'-P energy: -43.950 bonds (distance) P-C4' energy: -48.856 flat angles C4'-P-C4' energy: -53.620 flat angles P-C4'-P energy: -35.665 tors. eta vs tors. theta energy: -61.371 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -573.280465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.280465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.466873 (E_RNA) where: Base-Base interactions energy: -346.319 where: short stacking energy: -158.829 Base-Backbone interact. energy: -1.518 local terms energy: -225.630633 where: bonds (distance) C4'-P energy: -46.771 bonds (distance) P-C4' energy: -48.863 flat angles C4'-P-C4' energy: -55.244 flat angles P-C4'-P energy: -32.979 tors. eta vs tors. theta energy: -41.773 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -577.540034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.540034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.602413 (E_RNA) where: Base-Base interactions energy: -363.024 where: short stacking energy: -180.618 Base-Backbone interact. energy: 0.062 local terms energy: -214.640140 where: bonds (distance) C4'-P energy: -41.917 bonds (distance) P-C4' energy: -47.949 flat angles C4'-P-C4' energy: -44.682 flat angles P-C4'-P energy: -36.527 tors. eta vs tors. theta energy: -43.564 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -535.174883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.174883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.452583 (E_RNA) where: Base-Base interactions energy: -333.042 where: short stacking energy: -162.500 Base-Backbone interact. energy: -0.101 local terms energy: -202.310246 where: bonds (distance) C4'-P energy: -36.238 bonds (distance) P-C4' energy: -45.475 flat angles C4'-P-C4' energy: -51.303 flat angles P-C4'-P energy: -29.210 tors. eta vs tors. theta energy: -40.084 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -498.838623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.838623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.024159 (E_RNA) where: Base-Base interactions energy: -304.078 where: short stacking energy: -139.121 Base-Backbone interact. energy: -1.244 local terms energy: -194.702094 where: bonds (distance) C4'-P energy: -40.035 bonds (distance) P-C4' energy: -45.326 flat angles C4'-P-C4' energy: -49.669 flat angles P-C4'-P energy: -23.989 tors. eta vs tors. theta energy: -35.683 Dist. restrs. and SS energy: 1.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -487.433996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.433996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.815474 (E_RNA) where: Base-Base interactions energy: -304.084 where: short stacking energy: -136.433 Base-Backbone interact. energy: -0.639 local terms energy: -183.092132 where: bonds (distance) C4'-P energy: -37.529 bonds (distance) P-C4' energy: -39.844 flat angles C4'-P-C4' energy: -47.077 flat angles P-C4'-P energy: -31.573 tors. eta vs tors. theta energy: -27.069 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -478.972426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.972426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.332944 (E_RNA) where: Base-Base interactions energy: -292.029 where: short stacking energy: -145.961 Base-Backbone interact. energy: 0.656 local terms energy: -187.960695 where: bonds (distance) C4'-P energy: -40.227 bonds (distance) P-C4' energy: -41.604 flat angles C4'-P-C4' energy: -43.496 flat angles P-C4'-P energy: -28.938 tors. eta vs tors. theta energy: -33.696 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -465.010644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.010644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.308409 (E_RNA) where: Base-Base interactions energy: -272.977 where: short stacking energy: -138.718 Base-Backbone interact. energy: -0.396 local terms energy: -191.935086 where: bonds (distance) C4'-P energy: -49.037 bonds (distance) P-C4' energy: -31.451 flat angles C4'-P-C4' energy: -44.123 flat angles P-C4'-P energy: -24.722 tors. eta vs tors. theta energy: -42.602 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -414.640663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.640663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.900599 (E_RNA) where: Base-Base interactions energy: -241.424 where: short stacking energy: -115.788 Base-Backbone interact. energy: -0.762 local terms energy: -173.714753 where: bonds (distance) C4'-P energy: -36.610 bonds (distance) P-C4' energy: -52.527 flat angles C4'-P-C4' energy: -37.226 flat angles P-C4'-P energy: -25.399 tors. eta vs tors. theta energy: -21.953 Dist. restrs. and SS energy: 1.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -742.488702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.488702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.863725 (E_RNA) where: Base-Base interactions energy: -490.880 where: short stacking energy: -212.147 Base-Backbone interact. energy: -2.322 local terms energy: -249.662199 where: bonds (distance) C4'-P energy: -50.902 bonds (distance) P-C4' energy: -52.588 flat angles C4'-P-C4' energy: -46.754 flat angles P-C4'-P energy: -31.031 tors. eta vs tors. theta energy: -68.387 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -652.644695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.644695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.268947 (E_RNA) where: Base-Base interactions energy: -405.755 where: short stacking energy: -199.977 Base-Backbone interact. energy: -1.402 local terms energy: -246.111177 where: bonds (distance) C4'-P energy: -48.962 bonds (distance) P-C4' energy: -45.628 flat angles C4'-P-C4' energy: -53.108 flat angles P-C4'-P energy: -35.902 tors. eta vs tors. theta energy: -62.512 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -580.397401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.397401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.622364 (E_RNA) where: Base-Base interactions energy: -365.141 where: short stacking energy: -190.763 Base-Backbone interact. energy: -0.503 local terms energy: -214.978046 where: bonds (distance) C4'-P energy: -45.104 bonds (distance) P-C4' energy: -43.660 flat angles C4'-P-C4' energy: -38.709 flat angles P-C4'-P energy: -33.320 tors. eta vs tors. theta energy: -54.186 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -554.065869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.065869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.399986 (E_RNA) where: Base-Base interactions energy: -367.615 where: short stacking energy: -175.746 Base-Backbone interact. energy: 0.530 local terms energy: -187.315180 where: bonds (distance) C4'-P energy: -37.113 bonds (distance) P-C4' energy: -43.033 flat angles C4'-P-C4' energy: -37.936 flat angles P-C4'-P energy: -28.708 tors. eta vs tors. theta energy: -40.525 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -534.598684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.598684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.325618 (E_RNA) where: Base-Base interactions energy: -324.778 where: short stacking energy: -150.264 Base-Backbone interact. energy: -0.739 local terms energy: -209.807972 where: bonds (distance) C4'-P energy: -42.588 bonds (distance) P-C4' energy: -49.536 flat angles C4'-P-C4' energy: -53.474 flat angles P-C4'-P energy: -25.947 tors. eta vs tors. theta energy: -38.262 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -494.370793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.370793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.028942 (E_RNA) where: Base-Base interactions energy: -309.151 where: short stacking energy: -154.124 Base-Backbone interact. energy: -0.948 local terms energy: -184.930245 where: bonds (distance) C4'-P energy: -42.726 bonds (distance) P-C4' energy: -40.897 flat angles C4'-P-C4' energy: -43.589 flat angles P-C4'-P energy: -20.193 tors. eta vs tors. theta energy: -37.525 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -489.155809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.155809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.273021 (E_RNA) where: Base-Base interactions energy: -312.492 where: short stacking energy: -154.642 Base-Backbone interact. energy: -0.414 local terms energy: -177.366649 where: bonds (distance) C4'-P energy: -32.605 bonds (distance) P-C4' energy: -49.234 flat angles C4'-P-C4' energy: -35.058 flat angles P-C4'-P energy: -29.460 tors. eta vs tors. theta energy: -31.010 Dist. restrs. and SS energy: 1.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -469.410297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.410297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.011648 (E_RNA) where: Base-Base interactions energy: -299.399 where: short stacking energy: -136.455 Base-Backbone interact. energy: 2.816 local terms energy: -174.428638 where: bonds (distance) C4'-P energy: -31.733 bonds (distance) P-C4' energy: -40.357 flat angles C4'-P-C4' energy: -39.545 flat angles P-C4'-P energy: -33.361 tors. eta vs tors. theta energy: -29.432 Dist. restrs. and SS energy: 1.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -452.360739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.360739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.797371 (E_RNA) where: Base-Base interactions energy: -282.290 where: short stacking energy: -129.451 Base-Backbone interact. energy: -2.209 local terms energy: -168.298147 where: bonds (distance) C4'-P energy: -31.706 bonds (distance) P-C4' energy: -40.255 flat angles C4'-P-C4' energy: -33.604 flat angles P-C4'-P energy: -29.682 tors. eta vs tors. theta energy: -33.050 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -427.227244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.227244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.960903 (E_RNA) where: Base-Base interactions energy: -269.719 where: short stacking energy: -130.670 Base-Backbone interact. energy: -1.374 local terms energy: -156.867874 where: bonds (distance) C4'-P energy: -44.603 bonds (distance) P-C4' energy: -39.950 flat angles C4'-P-C4' energy: -37.066 flat angles P-C4'-P energy: -19.168 tors. eta vs tors. theta energy: -16.080 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -759.569726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.569726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.128131 (E_RNA) where: Base-Base interactions energy: -513.113 where: short stacking energy: -229.826 Base-Backbone interact. energy: 0.246 local terms energy: -248.261207 where: bonds (distance) C4'-P energy: -48.311 bonds (distance) P-C4' energy: -45.711 flat angles C4'-P-C4' energy: -49.618 flat angles P-C4'-P energy: -32.596 tors. eta vs tors. theta energy: -72.026 Dist. restrs. and SS energy: 1.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -633.899486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.899486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.693125 (E_RNA) where: Base-Base interactions energy: -415.987 where: short stacking energy: -193.183 Base-Backbone interact. energy: -0.175 local terms energy: -219.531218 where: bonds (distance) C4'-P energy: -41.926 bonds (distance) P-C4' energy: -45.668 flat angles C4'-P-C4' energy: -49.582 flat angles P-C4'-P energy: -28.567 tors. eta vs tors. theta energy: -53.790 Dist. restrs. and SS energy: 1.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -555.459477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.459477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.736299 (E_RNA) where: Base-Base interactions energy: -343.812 where: short stacking energy: -161.524 Base-Backbone interact. energy: -0.223 local terms energy: -211.702167 where: bonds (distance) C4'-P energy: -44.314 bonds (distance) P-C4' energy: -51.375 flat angles C4'-P-C4' energy: -42.856 flat angles P-C4'-P energy: -24.437 tors. eta vs tors. theta energy: -48.720 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -560.583344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.583344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.649247 (E_RNA) where: Base-Base interactions energy: -344.130 where: short stacking energy: -170.430 Base-Backbone interact. energy: -0.354 local terms energy: -218.165045 where: bonds (distance) C4'-P energy: -45.885 bonds (distance) P-C4' energy: -48.232 flat angles C4'-P-C4' energy: -49.089 flat angles P-C4'-P energy: -36.090 tors. eta vs tors. theta energy: -38.870 Dist. restrs. and SS energy: 2.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -541.686103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.686103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.995869 (E_RNA) where: Base-Base interactions energy: -337.175 where: short stacking energy: -154.735 Base-Backbone interact. energy: -0.835 local terms energy: -203.986618 where: bonds (distance) C4'-P energy: -36.104 bonds (distance) P-C4' energy: -46.144 flat angles C4'-P-C4' energy: -46.471 flat angles P-C4'-P energy: -38.946 tors. eta vs tors. theta energy: -36.322 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -533.149663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.149663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.279858 (E_RNA) where: Base-Base interactions energy: -330.790 where: short stacking energy: -165.215 Base-Backbone interact. energy: -0.871 local terms energy: -201.618602 where: bonds (distance) C4'-P energy: -41.118 bonds (distance) P-C4' energy: -42.758 flat angles C4'-P-C4' energy: -39.068 flat angles P-C4'-P energy: -33.503 tors. eta vs tors. theta energy: -45.171 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -481.519138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.519138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.663703 (E_RNA) where: Base-Base interactions energy: -288.157 where: short stacking energy: -151.211 Base-Backbone interact. energy: -0.573 local terms energy: -192.933311 where: bonds (distance) C4'-P energy: -39.636 bonds (distance) P-C4' energy: -38.252 flat angles C4'-P-C4' energy: -46.634 flat angles P-C4'-P energy: -24.427 tors. eta vs tors. theta energy: -43.984 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -452.403065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.403065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.051580 (E_RNA) where: Base-Base interactions energy: -272.848 where: short stacking energy: -126.491 Base-Backbone interact. energy: -0.993 local terms energy: -180.209856 where: bonds (distance) C4'-P energy: -42.276 bonds (distance) P-C4' energy: -34.867 flat angles C4'-P-C4' energy: -39.190 flat angles P-C4'-P energy: -28.224 tors. eta vs tors. theta energy: -35.651 Dist. restrs. and SS energy: 1.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -442.123226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.123226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.797303 (E_RNA) where: Base-Base interactions energy: -268.872 where: short stacking energy: -131.825 Base-Backbone interact. energy: 1.184 local terms energy: -175.109804 where: bonds (distance) C4'-P energy: -45.885 bonds (distance) P-C4' energy: -33.881 flat angles C4'-P-C4' energy: -31.940 flat angles P-C4'-P energy: -32.503 tors. eta vs tors. theta energy: -30.901 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -429.421716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.421716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.722756 (E_RNA) where: Base-Base interactions energy: -267.096 where: short stacking energy: -126.070 Base-Backbone interact. energy: -0.872 local terms energy: -161.754852 where: bonds (distance) C4'-P energy: -38.210 bonds (distance) P-C4' energy: -31.857 flat angles C4'-P-C4' energy: -42.952 flat angles P-C4'-P energy: -20.266 tors. eta vs tors. theta energy: -28.470 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -769.498674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.498674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.725291 (E_RNA) where: Base-Base interactions energy: -510.981 where: short stacking energy: -224.548 Base-Backbone interact. energy: -2.770 local terms energy: -255.974372 where: bonds (distance) C4'-P energy: -50.076 bonds (distance) P-C4' energy: -47.615 flat angles C4'-P-C4' energy: -56.672 flat angles P-C4'-P energy: -32.265 tors. eta vs tors. theta energy: -69.345 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -629.819596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.819596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.892822 (E_RNA) where: Base-Base interactions energy: -398.437 where: short stacking energy: -196.087 Base-Backbone interact. energy: -0.988 local terms energy: -230.468073 where: bonds (distance) C4'-P energy: -44.376 bonds (distance) P-C4' energy: -37.899 flat angles C4'-P-C4' energy: -57.315 flat angles P-C4'-P energy: -33.366 tors. eta vs tors. theta energy: -57.513 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -588.502196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.502196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.782197 (E_RNA) where: Base-Base interactions energy: -370.675 where: short stacking energy: -189.957 Base-Backbone interact. energy: -1.800 local terms energy: -217.307248 where: bonds (distance) C4'-P energy: -43.447 bonds (distance) P-C4' energy: -48.450 flat angles C4'-P-C4' energy: -44.175 flat angles P-C4'-P energy: -30.316 tors. eta vs tors. theta energy: -50.919 Dist. restrs. and SS energy: 1.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -560.215049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.215049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.368257 (E_RNA) where: Base-Base interactions energy: -348.017 where: short stacking energy: -172.403 Base-Backbone interact. energy: -1.590 local terms energy: -210.762044 where: bonds (distance) C4'-P energy: -40.607 bonds (distance) P-C4' energy: -47.697 flat angles C4'-P-C4' energy: -50.131 flat angles P-C4'-P energy: -31.827 tors. eta vs tors. theta energy: -40.500 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -522.732292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.732292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.843219 (E_RNA) where: Base-Base interactions energy: -333.158 where: short stacking energy: -159.577 Base-Backbone interact. energy: 4.423 local terms energy: -194.107757 where: bonds (distance) C4'-P energy: -40.074 bonds (distance) P-C4' energy: -42.420 flat angles C4'-P-C4' energy: -47.129 flat angles P-C4'-P energy: -23.010 tors. eta vs tors. theta energy: -41.475 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -515.137784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.137784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.335052 (E_RNA) where: Base-Base interactions energy: -327.582 where: short stacking energy: -163.642 Base-Backbone interact. energy: 0.100 local terms energy: -187.853199 where: bonds (distance) C4'-P energy: -35.608 bonds (distance) P-C4' energy: -41.903 flat angles C4'-P-C4' energy: -46.389 flat angles P-C4'-P energy: -26.679 tors. eta vs tors. theta energy: -37.274 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -456.222448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.222448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.742438 (E_RNA) where: Base-Base interactions energy: -273.938 where: short stacking energy: -122.484 Base-Backbone interact. energy: -0.330 local terms energy: -182.474141 where: bonds (distance) C4'-P energy: -49.965 bonds (distance) P-C4' energy: -39.741 flat angles C4'-P-C4' energy: -46.159 flat angles P-C4'-P energy: -27.975 tors. eta vs tors. theta energy: -18.633 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -467.266810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.266810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.181012 (E_RNA) where: Base-Base interactions energy: -294.539 where: short stacking energy: -144.843 Base-Backbone interact. energy: 2.482 local terms energy: -176.124120 where: bonds (distance) C4'-P energy: -39.521 bonds (distance) P-C4' energy: -40.047 flat angles C4'-P-C4' energy: -43.810 flat angles P-C4'-P energy: -18.602 tors. eta vs tors. theta energy: -34.145 Dist. restrs. and SS energy: 0.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -440.994133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.994133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.912824 (E_RNA) where: Base-Base interactions energy: -266.357 where: short stacking energy: -125.192 Base-Backbone interact. energy: -0.500 local terms energy: -175.056585 where: bonds (distance) C4'-P energy: -38.978 bonds (distance) P-C4' energy: -42.481 flat angles C4'-P-C4' energy: -39.036 flat angles P-C4'-P energy: -27.690 tors. eta vs tors. theta energy: -26.871 Dist. restrs. and SS energy: 0.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -411.508259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.508259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.913542 (E_RNA) where: Base-Base interactions energy: -276.411 where: short stacking energy: -125.566 Base-Backbone interact. energy: 0.512 local terms energy: -136.014589 where: bonds (distance) C4'-P energy: -33.896 bonds (distance) P-C4' energy: -35.184 flat angles C4'-P-C4' energy: -30.025 flat angles P-C4'-P energy: -12.063 tors. eta vs tors. theta energy: -24.846 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -758.796635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.796635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.169403 (E_RNA) where: Base-Base interactions energy: -513.502 where: short stacking energy: -224.229 Base-Backbone interact. energy: -3.363 local terms energy: -242.304260 where: bonds (distance) C4'-P energy: -40.661 bonds (distance) P-C4' energy: -51.102 flat angles C4'-P-C4' energy: -50.776 flat angles P-C4'-P energy: -29.263 tors. eta vs tors. theta energy: -70.503 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -640.680756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.680756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.733355 (E_RNA) where: Base-Base interactions energy: -409.990 where: short stacking energy: -210.777 Base-Backbone interact. energy: -0.988 local terms energy: -229.755133 where: bonds (distance) C4'-P energy: -42.688 bonds (distance) P-C4' energy: -45.533 flat angles C4'-P-C4' energy: -48.686 flat angles P-C4'-P energy: -36.228 tors. eta vs tors. theta energy: -56.620 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -580.991543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.991543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.395731 (E_RNA) where: Base-Base interactions energy: -362.476 where: short stacking energy: -195.866 Base-Backbone interact. energy: -0.808 local terms energy: -218.111424 where: bonds (distance) C4'-P energy: -35.411 bonds (distance) P-C4' energy: -48.263 flat angles C4'-P-C4' energy: -46.653 flat angles P-C4'-P energy: -35.937 tors. eta vs tors. theta energy: -51.847 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -575.149126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.149126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.352364 (E_RNA) where: Base-Base interactions energy: -368.553 where: short stacking energy: -158.079 Base-Backbone interact. energy: -0.972 local terms energy: -206.827010 where: bonds (distance) C4'-P energy: -40.174 bonds (distance) P-C4' energy: -46.707 flat angles C4'-P-C4' energy: -49.773 flat angles P-C4'-P energy: -28.320 tors. eta vs tors. theta energy: -41.852 Dist. restrs. and SS energy: 1.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -541.420181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.420181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.282575 (E_RNA) where: Base-Base interactions energy: -340.708 where: short stacking energy: -168.952 Base-Backbone interact. energy: -0.034 local terms energy: -202.540466 where: bonds (distance) C4'-P energy: -40.533 bonds (distance) P-C4' energy: -44.952 flat angles C4'-P-C4' energy: -41.041 flat angles P-C4'-P energy: -32.229 tors. eta vs tors. theta energy: -43.785 Dist. restrs. and SS energy: 1.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -497.984951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.984951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.284003 (E_RNA) where: Base-Base interactions energy: -325.046 where: short stacking energy: -146.507 Base-Backbone interact. energy: -0.456 local terms energy: -172.782229 where: bonds (distance) C4'-P energy: -36.195 bonds (distance) P-C4' energy: -37.141 flat angles C4'-P-C4' energy: -44.700 flat angles P-C4'-P energy: -26.607 tors. eta vs tors. theta energy: -28.139 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -463.589022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.589022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.300083 (E_RNA) where: Base-Base interactions energy: -280.255 where: short stacking energy: -133.191 Base-Backbone interact. energy: -1.659 local terms energy: -183.385773 where: bonds (distance) C4'-P energy: -41.561 bonds (distance) P-C4' energy: -48.546 flat angles C4'-P-C4' energy: -40.545 flat angles P-C4'-P energy: -28.003 tors. eta vs tors. theta energy: -24.730 Dist. restrs. and SS energy: 1.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -457.279272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.279272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.697688 (E_RNA) where: Base-Base interactions energy: -275.376 where: short stacking energy: -143.911 Base-Backbone interact. energy: -0.486 local terms energy: -181.835964 where: bonds (distance) C4'-P energy: -40.558 bonds (distance) P-C4' energy: -47.518 flat angles C4'-P-C4' energy: -40.778 flat angles P-C4'-P energy: -26.360 tors. eta vs tors. theta energy: -26.622 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -478.771475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.771475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.131809 (E_RNA) where: Base-Base interactions energy: -304.417 where: short stacking energy: -152.457 Base-Backbone interact. energy: -0.193 local terms energy: -174.521342 where: bonds (distance) C4'-P energy: -36.781 bonds (distance) P-C4' energy: -33.934 flat angles C4'-P-C4' energy: -42.590 flat angles P-C4'-P energy: -22.137 tors. eta vs tors. theta energy: -39.079 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -422.327030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.327030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.581061 (E_RNA) where: Base-Base interactions energy: -254.835 where: short stacking energy: -109.648 Base-Backbone interact. energy: -1.385 local terms energy: -167.361414 where: bonds (distance) C4'-P energy: -34.285 bonds (distance) P-C4' energy: -40.748 flat angles C4'-P-C4' energy: -35.018 flat angles P-C4'-P energy: -27.085 tors. eta vs tors. theta energy: -30.225 Dist. restrs. and SS energy: 1.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -750.485205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.485205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.744272 (E_RNA) where: Base-Base interactions energy: -498.874 where: short stacking energy: -223.179 Base-Backbone interact. energy: -2.470 local terms energy: -249.400379 where: bonds (distance) C4'-P energy: -48.404 bonds (distance) P-C4' energy: -44.340 flat angles C4'-P-C4' energy: -52.400 flat angles P-C4'-P energy: -36.829 tors. eta vs tors. theta energy: -67.428 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -651.087811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.087811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.361494 (E_RNA) where: Base-Base interactions energy: -403.465 where: short stacking energy: -188.174 Base-Backbone interact. energy: -0.652 local terms energy: -247.244892 where: bonds (distance) C4'-P energy: -47.885 bonds (distance) P-C4' energy: -49.932 flat angles C4'-P-C4' energy: -51.605 flat angles P-C4'-P energy: -40.831 tors. eta vs tors. theta energy: -56.992 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -579.336291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.336291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.391088 (E_RNA) where: Base-Base interactions energy: -361.427 where: short stacking energy: -183.131 Base-Backbone interact. energy: 1.065 local terms energy: -219.028555 where: bonds (distance) C4'-P energy: -42.868 bonds (distance) P-C4' energy: -42.938 flat angles C4'-P-C4' energy: -47.302 flat angles P-C4'-P energy: -37.211 tors. eta vs tors. theta energy: -48.711 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -568.723791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.723791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.661755 (E_RNA) where: Base-Base interactions energy: -369.872 where: short stacking energy: -172.639 Base-Backbone interact. energy: -0.359 local terms energy: -199.430092 where: bonds (distance) C4'-P energy: -37.609 bonds (distance) P-C4' energy: -46.021 flat angles C4'-P-C4' energy: -45.901 flat angles P-C4'-P energy: -28.259 tors. eta vs tors. theta energy: -41.640 Dist. restrs. and SS energy: 0.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -538.221816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.221816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.540265 (E_RNA) where: Base-Base interactions energy: -335.757 where: short stacking energy: -150.883 Base-Backbone interact. energy: -0.584 local terms energy: -202.199435 where: bonds (distance) C4'-P energy: -39.690 bonds (distance) P-C4' energy: -49.772 flat angles C4'-P-C4' energy: -45.415 flat angles P-C4'-P energy: -26.441 tors. eta vs tors. theta energy: -40.882 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -521.843280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.843280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.084429 (E_RNA) where: Base-Base interactions energy: -318.899 where: short stacking energy: -152.622 Base-Backbone interact. energy: -1.228 local terms energy: -202.957743 where: bonds (distance) C4'-P energy: -44.172 bonds (distance) P-C4' energy: -39.243 flat angles C4'-P-C4' energy: -48.744 flat angles P-C4'-P energy: -30.611 tors. eta vs tors. theta energy: -40.188 Dist. restrs. and SS energy: 1.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -467.728445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.728445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.369690 (E_RNA) where: Base-Base interactions energy: -290.748 where: short stacking energy: -142.043 Base-Backbone interact. energy: -1.071 local terms energy: -176.550811 where: bonds (distance) C4'-P energy: -33.431 bonds (distance) P-C4' energy: -42.095 flat angles C4'-P-C4' energy: -44.385 flat angles P-C4'-P energy: -22.678 tors. eta vs tors. theta energy: -33.963 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -465.247136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.247136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.864276 (E_RNA) where: Base-Base interactions energy: -294.854 where: short stacking energy: -140.667 Base-Backbone interact. energy: 0.199 local terms energy: -171.210012 where: bonds (distance) C4'-P energy: -38.691 bonds (distance) P-C4' energy: -40.609 flat angles C4'-P-C4' energy: -39.038 flat angles P-C4'-P energy: -28.450 tors. eta vs tors. theta energy: -24.422 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -447.865513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.865513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.021411 (E_RNA) where: Base-Base interactions energy: -269.248 where: short stacking energy: -123.960 Base-Backbone interact. energy: 1.661 local terms energy: -181.434392 where: bonds (distance) C4'-P energy: -28.341 bonds (distance) P-C4' energy: -47.575 flat angles C4'-P-C4' energy: -46.332 flat angles P-C4'-P energy: -30.575 tors. eta vs tors. theta energy: -28.611 Dist. restrs. and SS energy: 1.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -442.914264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.914264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.258252 (E_RNA) where: Base-Base interactions energy: -262.939 where: short stacking energy: -126.575 Base-Backbone interact. energy: 1.579 local terms energy: -181.897942 where: bonds (distance) C4'-P energy: -44.651 bonds (distance) P-C4' energy: -48.998 flat angles C4'-P-C4' energy: -44.932 flat angles P-C4'-P energy: -17.521 tors. eta vs tors. theta energy: -25.796 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -741.534300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.534300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.958177 (E_RNA) where: Base-Base interactions energy: -492.627 where: short stacking energy: -222.205 Base-Backbone interact. energy: -2.230 local terms energy: -247.101180 where: bonds (distance) C4'-P energy: -46.631 bonds (distance) P-C4' energy: -47.032 flat angles C4'-P-C4' energy: -43.870 flat angles P-C4'-P energy: -38.820 tors. eta vs tors. theta energy: -70.748 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -652.385652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.385652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.564815 (E_RNA) where: Base-Base interactions energy: -407.943 where: short stacking energy: -195.762 Base-Backbone interact. energy: -0.333 local terms energy: -244.288779 where: bonds (distance) C4'-P energy: -42.421 bonds (distance) P-C4' energy: -50.089 flat angles C4'-P-C4' energy: -50.055 flat angles P-C4'-P energy: -41.937 tors. eta vs tors. theta energy: -59.786 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -584.289934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.289934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.037782 (E_RNA) where: Base-Base interactions energy: -366.390 where: short stacking energy: -185.658 Base-Backbone interact. energy: -0.954 local terms energy: -218.693906 where: bonds (distance) C4'-P energy: -45.819 bonds (distance) P-C4' energy: -44.811 flat angles C4'-P-C4' energy: -47.503 flat angles P-C4'-P energy: -33.138 tors. eta vs tors. theta energy: -47.423 Dist. restrs. and SS energy: 1.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -571.376193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.376193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.667222 (E_RNA) where: Base-Base interactions energy: -367.217 where: short stacking energy: -188.449 Base-Backbone interact. energy: -0.682 local terms energy: -203.767900 where: bonds (distance) C4'-P energy: -27.550 bonds (distance) P-C4' energy: -45.128 flat angles C4'-P-C4' energy: -43.111 flat angles P-C4'-P energy: -29.953 tors. eta vs tors. theta energy: -58.025 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -525.297330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.297330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.801264 (E_RNA) where: Base-Base interactions energy: -328.020 where: short stacking energy: -155.855 Base-Backbone interact. energy: -0.160 local terms energy: -197.621014 where: bonds (distance) C4'-P energy: -41.116 bonds (distance) P-C4' energy: -43.230 flat angles C4'-P-C4' energy: -47.363 flat angles P-C4'-P energy: -26.715 tors. eta vs tors. theta energy: -39.197 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -517.063509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.063509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.333239 (E_RNA) where: Base-Base interactions energy: -338.227 where: short stacking energy: -167.312 Base-Backbone interact. energy: -0.879 local terms energy: -178.226661 where: bonds (distance) C4'-P energy: -37.285 bonds (distance) P-C4' energy: -30.306 flat angles C4'-P-C4' energy: -34.936 flat angles P-C4'-P energy: -29.013 tors. eta vs tors. theta energy: -46.686 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -483.473622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.473622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.052120 (E_RNA) where: Base-Base interactions energy: -295.457 where: short stacking energy: -140.782 Base-Backbone interact. energy: -1.178 local terms energy: -187.417431 where: bonds (distance) C4'-P energy: -42.590 bonds (distance) P-C4' energy: -39.569 flat angles C4'-P-C4' energy: -41.244 flat angles P-C4'-P energy: -28.014 tors. eta vs tors. theta energy: -36.000 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -508.826447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.826447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.483009 (E_RNA) where: Base-Base interactions energy: -317.175 where: short stacking energy: -149.660 Base-Backbone interact. energy: 0.705 local terms energy: -193.012781 where: bonds (distance) C4'-P energy: -38.017 bonds (distance) P-C4' energy: -36.717 flat angles C4'-P-C4' energy: -43.764 flat angles P-C4'-P energy: -37.388 tors. eta vs tors. theta energy: -37.127 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -431.621339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.621339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.006281 (E_RNA) where: Base-Base interactions energy: -265.413 where: short stacking energy: -114.604 Base-Backbone interact. energy: 0.721 local terms energy: -167.314211 where: bonds (distance) C4'-P energy: -36.923 bonds (distance) P-C4' energy: -42.190 flat angles C4'-P-C4' energy: -43.672 flat angles P-C4'-P energy: -19.713 tors. eta vs tors. theta energy: -24.815 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -438.853189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.853189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.118258 (E_RNA) where: Base-Base interactions energy: -269.689 where: short stacking energy: -126.821 Base-Backbone interact. energy: 0.979 local terms energy: -171.408689 where: bonds (distance) C4'-P energy: -39.746 bonds (distance) P-C4' energy: -43.677 flat angles C4'-P-C4' energy: -33.113 flat angles P-C4'-P energy: -27.704 tors. eta vs tors. theta energy: -27.169 Dist. restrs. and SS energy: 1.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -743.585885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.585885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.821641 (E_RNA) where: Base-Base interactions energy: -495.728 where: short stacking energy: -208.592 Base-Backbone interact. energy: -1.869 local terms energy: -246.225009 where: bonds (distance) C4'-P energy: -46.287 bonds (distance) P-C4' energy: -46.069 flat angles C4'-P-C4' energy: -54.939 flat angles P-C4'-P energy: -39.142 tors. eta vs tors. theta energy: -59.789 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -657.657469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.657469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.790585 (E_RNA) where: Base-Base interactions energy: -440.846 where: short stacking energy: -213.176 Base-Backbone interact. energy: -0.256 local terms energy: -216.688936 where: bonds (distance) C4'-P energy: -44.805 bonds (distance) P-C4' energy: -47.412 flat angles C4'-P-C4' energy: -48.870 flat angles P-C4'-P energy: -23.209 tors. eta vs tors. theta energy: -52.393 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -577.393368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.393368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.057380 (E_RNA) where: Base-Base interactions energy: -360.738 where: short stacking energy: -190.104 Base-Backbone interact. energy: -0.426 local terms energy: -216.894152 where: bonds (distance) C4'-P energy: -39.585 bonds (distance) P-C4' energy: -42.618 flat angles C4'-P-C4' energy: -39.740 flat angles P-C4'-P energy: -40.308 tors. eta vs tors. theta energy: -54.644 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -559.170260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.170260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.527786 (E_RNA) where: Base-Base interactions energy: -339.967 where: short stacking energy: -172.811 Base-Backbone interact. energy: -0.254 local terms energy: -219.306718 where: bonds (distance) C4'-P energy: -50.535 bonds (distance) P-C4' energy: -43.713 flat angles C4'-P-C4' energy: -45.688 flat angles P-C4'-P energy: -23.398 tors. eta vs tors. theta energy: -55.972 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -526.157252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.157252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.542779 (E_RNA) where: Base-Base interactions energy: -326.152 where: short stacking energy: -147.002 Base-Backbone interact. energy: -1.257 local terms energy: -199.132942 where: bonds (distance) C4'-P energy: -28.459 bonds (distance) P-C4' energy: -48.003 flat angles C4'-P-C4' energy: -46.852 flat angles P-C4'-P energy: -37.641 tors. eta vs tors. theta energy: -38.178 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -511.590546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.590546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.856764 (E_RNA) where: Base-Base interactions energy: -313.685 where: short stacking energy: -156.725 Base-Backbone interact. energy: 4.504 local terms energy: -202.675622 where: bonds (distance) C4'-P energy: -35.812 bonds (distance) P-C4' energy: -49.804 flat angles C4'-P-C4' energy: -42.618 flat angles P-C4'-P energy: -30.776 tors. eta vs tors. theta energy: -43.665 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -474.403291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.403291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.767793 (E_RNA) where: Base-Base interactions energy: -291.897 where: short stacking energy: -133.604 Base-Backbone interact. energy: -1.521 local terms energy: -181.350075 where: bonds (distance) C4'-P energy: -43.004 bonds (distance) P-C4' energy: -44.220 flat angles C4'-P-C4' energy: -37.828 flat angles P-C4'-P energy: -26.096 tors. eta vs tors. theta energy: -30.201 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -482.620349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.620349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.195903 (E_RNA) where: Base-Base interactions energy: -314.127 where: short stacking energy: -145.278 Base-Backbone interact. energy: 0.825 local terms energy: -169.893527 where: bonds (distance) C4'-P energy: -42.011 bonds (distance) P-C4' energy: -32.223 flat angles C4'-P-C4' energy: -43.994 flat angles P-C4'-P energy: -17.317 tors. eta vs tors. theta energy: -34.348 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -438.003394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.003394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.552939 (E_RNA) where: Base-Base interactions energy: -258.973 where: short stacking energy: -127.957 Base-Backbone interact. energy: -0.127 local terms energy: -180.452707 where: bonds (distance) C4'-P energy: -41.691 bonds (distance) P-C4' energy: -34.100 flat angles C4'-P-C4' energy: -36.493 flat angles P-C4'-P energy: -36.985 tors. eta vs tors. theta energy: -31.184 Dist. restrs. and SS energy: 1.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -408.498761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.498761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.679223 (E_RNA) where: Base-Base interactions energy: -271.089 where: short stacking energy: -118.662 Base-Backbone interact. energy: -0.056 local terms energy: -137.534460 where: bonds (distance) C4'-P energy: -31.693 bonds (distance) P-C4' energy: -38.915 flat angles C4'-P-C4' energy: -39.971 flat angles P-C4'-P energy: -13.192 tors. eta vs tors. theta energy: -13.764 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -747.672041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.672041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.354014 (E_RNA) where: Base-Base interactions energy: -513.906 where: short stacking energy: -218.989 Base-Backbone interact. energy: -1.903 local terms energy: -232.544527 where: bonds (distance) C4'-P energy: -46.943 bonds (distance) P-C4' energy: -41.128 flat angles C4'-P-C4' energy: -46.647 flat angles P-C4'-P energy: -34.729 tors. eta vs tors. theta energy: -63.098 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -669.680859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.680859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.561507 (E_RNA) where: Base-Base interactions energy: -429.139 where: short stacking energy: -205.972 Base-Backbone interact. energy: -0.793 local terms energy: -240.628797 where: bonds (distance) C4'-P energy: -46.632 bonds (distance) P-C4' energy: -49.969 flat angles C4'-P-C4' energy: -49.961 flat angles P-C4'-P energy: -31.631 tors. eta vs tors. theta energy: -62.435 Dist. restrs. and SS energy: 0.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -595.469588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.469588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.455074 (E_RNA) where: Base-Base interactions energy: -364.945 where: short stacking energy: -185.079 Base-Backbone interact. energy: -1.073 local terms energy: -230.436945 where: bonds (distance) C4'-P energy: -41.753 bonds (distance) P-C4' energy: -48.603 flat angles C4'-P-C4' energy: -50.973 flat angles P-C4'-P energy: -34.070 tors. eta vs tors. theta energy: -55.038 Dist. restrs. and SS energy: 0.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -557.850060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.850060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.726242 (E_RNA) where: Base-Base interactions energy: -343.226 where: short stacking energy: -172.783 Base-Backbone interact. energy: -0.409 local terms energy: -215.091803 where: bonds (distance) C4'-P energy: -34.139 bonds (distance) P-C4' energy: -49.329 flat angles C4'-P-C4' energy: -49.875 flat angles P-C4'-P energy: -32.693 tors. eta vs tors. theta energy: -49.056 Dist. restrs. and SS energy: 0.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -542.543220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.543220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.718876 (E_RNA) where: Base-Base interactions energy: -356.012 where: short stacking energy: -185.710 Base-Backbone interact. energy: 0.505 local terms energy: -187.211744 where: bonds (distance) C4'-P energy: -35.682 bonds (distance) P-C4' energy: -37.360 flat angles C4'-P-C4' energy: -43.990 flat angles P-C4'-P energy: -25.129 tors. eta vs tors. theta energy: -45.049 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -513.969706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.969706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.171308 (E_RNA) where: Base-Base interactions energy: -325.568 where: short stacking energy: -154.584 Base-Backbone interact. energy: -0.685 local terms energy: -187.918878 where: bonds (distance) C4'-P energy: -44.352 bonds (distance) P-C4' energy: -33.798 flat angles C4'-P-C4' energy: -42.095 flat angles P-C4'-P energy: -29.271 tors. eta vs tors. theta energy: -38.402 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -500.501370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.501370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.790772 (E_RNA) where: Base-Base interactions energy: -317.369 where: short stacking energy: -151.651 Base-Backbone interact. energy: -0.852 local terms energy: -182.569228 where: bonds (distance) C4'-P energy: -40.185 bonds (distance) P-C4' energy: -35.640 flat angles C4'-P-C4' energy: -41.919 flat angles P-C4'-P energy: -29.399 tors. eta vs tors. theta energy: -35.425 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -485.410858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.410858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.460081 (E_RNA) where: Base-Base interactions energy: -316.907 where: short stacking energy: -138.311 Base-Backbone interact. energy: -0.613 local terms energy: -168.939768 where: bonds (distance) C4'-P energy: -39.087 bonds (distance) P-C4' energy: -38.748 flat angles C4'-P-C4' energy: -43.630 flat angles P-C4'-P energy: -14.724 tors. eta vs tors. theta energy: -32.750 Dist. restrs. and SS energy: 1.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -434.730008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.730008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.732325 (E_RNA) where: Base-Base interactions energy: -252.858 where: short stacking energy: -105.583 Base-Backbone interact. energy: -0.976 local terms energy: -181.898887 where: bonds (distance) C4'-P energy: -48.054 bonds (distance) P-C4' energy: -52.574 flat angles C4'-P-C4' energy: -35.757 flat angles P-C4'-P energy: -29.076 tors. eta vs tors. theta energy: -16.438 Dist. restrs. and SS energy: 1.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -411.826864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.826864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.203746 (E_RNA) where: Base-Base interactions energy: -262.905 where: short stacking energy: -112.594 Base-Backbone interact. energy: -0.664 local terms energy: -148.634485 where: bonds (distance) C4'-P energy: -36.208 bonds (distance) P-C4' energy: -32.625 flat angles C4'-P-C4' energy: -42.814 flat angles P-C4'-P energy: -28.852 tors. eta vs tors. theta energy: -8.136 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -738.975627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.975627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.272906 (E_RNA) where: Base-Base interactions energy: -500.335 where: short stacking energy: -200.629 Base-Backbone interact. energy: -1.878 local terms energy: -237.059911 where: bonds (distance) C4'-P energy: -45.846 bonds (distance) P-C4' energy: -45.127 flat angles C4'-P-C4' energy: -50.852 flat angles P-C4'-P energy: -36.712 tors. eta vs tors. theta energy: -58.522 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -651.162116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.162116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.149777 (E_RNA) where: Base-Base interactions energy: -413.972 where: short stacking energy: -199.360 Base-Backbone interact. energy: -1.858 local terms energy: -236.319664 where: bonds (distance) C4'-P energy: -45.632 bonds (distance) P-C4' energy: -51.712 flat angles C4'-P-C4' energy: -55.377 flat angles P-C4'-P energy: -28.781 tors. eta vs tors. theta energy: -54.817 Dist. restrs. and SS energy: 0.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -594.473724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.473724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.560473 (E_RNA) where: Base-Base interactions energy: -367.580 where: short stacking energy: -171.037 Base-Backbone interact. energy: -0.109 local terms energy: -226.871277 where: bonds (distance) C4'-P energy: -48.640 bonds (distance) P-C4' energy: -46.705 flat angles C4'-P-C4' energy: -49.350 flat angles P-C4'-P energy: -35.828 tors. eta vs tors. theta energy: -46.348 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -583.560418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.560418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.493496 (E_RNA) where: Base-Base interactions energy: -377.393 where: short stacking energy: -175.875 Base-Backbone interact. energy: -1.623 local terms energy: -205.477563 where: bonds (distance) C4'-P energy: -36.729 bonds (distance) P-C4' energy: -53.839 flat angles C4'-P-C4' energy: -37.899 flat angles P-C4'-P energy: -32.372 tors. eta vs tors. theta energy: -44.637 Dist. restrs. and SS energy: 0.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -541.089735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.089735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.791933 (E_RNA) where: Base-Base interactions energy: -332.463 where: short stacking energy: -174.959 Base-Backbone interact. energy: -0.065 local terms energy: -209.263461 where: bonds (distance) C4'-P energy: -40.295 bonds (distance) P-C4' energy: -40.250 flat angles C4'-P-C4' energy: -49.478 flat angles P-C4'-P energy: -33.841 tors. eta vs tors. theta energy: -45.400 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -516.107283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.107283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.877687 (E_RNA) where: Base-Base interactions energy: -313.374 where: short stacking energy: -145.234 Base-Backbone interact. energy: -1.025 local terms energy: -202.478506 where: bonds (distance) C4'-P energy: -41.158 bonds (distance) P-C4' energy: -48.125 flat angles C4'-P-C4' energy: -42.250 flat angles P-C4'-P energy: -32.019 tors. eta vs tors. theta energy: -38.927 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -479.237354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.237354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.927450 (E_RNA) where: Base-Base interactions energy: -308.696 where: short stacking energy: -148.451 Base-Backbone interact. energy: 0.950 local terms energy: -172.181487 where: bonds (distance) C4'-P energy: -35.898 bonds (distance) P-C4' energy: -39.216 flat angles C4'-P-C4' energy: -40.759 flat angles P-C4'-P energy: -19.044 tors. eta vs tors. theta energy: -37.265 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -442.914960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.914960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.130427 (E_RNA) where: Base-Base interactions energy: -268.080 where: short stacking energy: -126.070 Base-Backbone interact. energy: -0.162 local terms energy: -175.888647 where: bonds (distance) C4'-P energy: -47.402 bonds (distance) P-C4' energy: -38.328 flat angles C4'-P-C4' energy: -36.670 flat angles P-C4'-P energy: -25.718 tors. eta vs tors. theta energy: -27.771 Dist. restrs. and SS energy: 1.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -426.323225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.323225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.919084 (E_RNA) where: Base-Base interactions energy: -259.340 where: short stacking energy: -110.448 Base-Backbone interact. energy: -0.514 local terms energy: -167.064207 where: bonds (distance) C4'-P energy: -34.767 bonds (distance) P-C4' energy: -40.976 flat angles C4'-P-C4' energy: -41.636 flat angles P-C4'-P energy: -24.194 tors. eta vs tors. theta energy: -25.491 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -432.491431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.491431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.755000 (E_RNA) where: Base-Base interactions energy: -278.781 where: short stacking energy: -131.167 Base-Backbone interact. energy: 1.372 local terms energy: -155.346084 where: bonds (distance) C4'-P energy: -34.502 bonds (distance) P-C4' energy: -38.735 flat angles C4'-P-C4' energy: -36.317 flat angles P-C4'-P energy: -18.157 tors. eta vs tors. theta energy: -27.635 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -736.002340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.002340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.406069 (E_RNA) where: Base-Base interactions energy: -486.505 where: short stacking energy: -218.569 Base-Backbone interact. energy: -1.929 local terms energy: -247.972059 where: bonds (distance) C4'-P energy: -47.096 bonds (distance) P-C4' energy: -50.953 flat angles C4'-P-C4' energy: -50.822 flat angles P-C4'-P energy: -32.173 tors. eta vs tors. theta energy: -66.928 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -676.816807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.816807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.620379 (E_RNA) where: Base-Base interactions energy: -442.268 where: short stacking energy: -196.120 Base-Backbone interact. energy: -0.425 local terms energy: -234.927428 where: bonds (distance) C4'-P energy: -45.830 bonds (distance) P-C4' energy: -48.501 flat angles C4'-P-C4' energy: -49.449 flat angles P-C4'-P energy: -32.101 tors. eta vs tors. theta energy: -59.046 Dist. restrs. and SS energy: 0.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -574.107076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.107076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.649884 (E_RNA) where: Base-Base interactions energy: -358.964 where: short stacking energy: -182.744 Base-Backbone interact. energy: -0.111 local terms energy: -215.575790 where: bonds (distance) C4'-P energy: -41.761 bonds (distance) P-C4' energy: -45.044 flat angles C4'-P-C4' energy: -44.786 flat angles P-C4'-P energy: -29.890 tors. eta vs tors. theta energy: -54.095 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -573.416246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.416246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.162387 (E_RNA) where: Base-Base interactions energy: -360.868 where: short stacking energy: -178.047 Base-Backbone interact. energy: -0.012 local terms energy: -213.282081 where: bonds (distance) C4'-P energy: -40.463 bonds (distance) P-C4' energy: -48.672 flat angles C4'-P-C4' energy: -47.391 flat angles P-C4'-P energy: -25.972 tors. eta vs tors. theta energy: -50.784 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -535.860036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.860036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.417533 (E_RNA) where: Base-Base interactions energy: -338.450 where: short stacking energy: -150.175 Base-Backbone interact. energy: 0.645 local terms energy: -198.612106 where: bonds (distance) C4'-P energy: -43.886 bonds (distance) P-C4' energy: -34.883 flat angles C4'-P-C4' energy: -44.476 flat angles P-C4'-P energy: -29.644 tors. eta vs tors. theta energy: -45.723 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -524.777354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.777354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.516558 (E_RNA) where: Base-Base interactions energy: -333.864 where: short stacking energy: -160.554 Base-Backbone interact. energy: -0.374 local terms energy: -191.278691 where: bonds (distance) C4'-P energy: -39.004 bonds (distance) P-C4' energy: -45.308 flat angles C4'-P-C4' energy: -30.128 flat angles P-C4'-P energy: -33.475 tors. eta vs tors. theta energy: -43.364 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -510.907742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.907742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.575264 (E_RNA) where: Base-Base interactions energy: -322.402 where: short stacking energy: -156.261 Base-Backbone interact. energy: -1.129 local terms energy: -189.044631 where: bonds (distance) C4'-P energy: -38.509 bonds (distance) P-C4' energy: -47.717 flat angles C4'-P-C4' energy: -45.734 flat angles P-C4'-P energy: -26.280 tors. eta vs tors. theta energy: -30.806 Dist. restrs. and SS energy: 1.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -454.669923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.669923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.736229 (E_RNA) where: Base-Base interactions energy: -292.596 where: short stacking energy: -140.489 Base-Backbone interact. energy: 0.127 local terms energy: -163.267105 where: bonds (distance) C4'-P energy: -38.800 bonds (distance) P-C4' energy: -41.180 flat angles C4'-P-C4' energy: -31.421 flat angles P-C4'-P energy: -25.753 tors. eta vs tors. theta energy: -26.113 Dist. restrs. and SS energy: 1.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -450.901214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.901214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.665719 (E_RNA) where: Base-Base interactions energy: -279.561 where: short stacking energy: -120.705 Base-Backbone interact. energy: -0.654 local terms energy: -171.450605 where: bonds (distance) C4'-P energy: -34.928 bonds (distance) P-C4' energy: -43.268 flat angles C4'-P-C4' energy: -46.108 flat angles P-C4'-P energy: -27.232 tors. eta vs tors. theta energy: -19.915 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -418.140503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.140503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.108947 (E_RNA) where: Base-Base interactions energy: -264.917 where: short stacking energy: -120.407 Base-Backbone interact. energy: -0.898 local terms energy: -153.293956 where: bonds (distance) C4'-P energy: -22.292 bonds (distance) P-C4' energy: -41.323 flat angles C4'-P-C4' energy: -44.102 flat angles P-C4'-P energy: -23.839 tors. eta vs tors. theta energy: -21.738 Dist. restrs. and SS energy: 0.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -749.995386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.995386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.186223 (E_RNA) where: Base-Base interactions energy: -498.806 where: short stacking energy: -233.149 Base-Backbone interact. energy: -2.271 local terms energy: -249.109302 where: bonds (distance) C4'-P energy: -46.490 bonds (distance) P-C4' energy: -46.678 flat angles C4'-P-C4' energy: -54.812 flat angles P-C4'-P energy: -33.350 tors. eta vs tors. theta energy: -67.780 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -676.033101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.033101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.334765 (E_RNA) where: Base-Base interactions energy: -440.314 where: short stacking energy: -203.628 Base-Backbone interact. energy: -1.226 local terms energy: -234.795159 where: bonds (distance) C4'-P energy: -47.554 bonds (distance) P-C4' energy: -45.351 flat angles C4'-P-C4' energy: -52.873 flat angles P-C4'-P energy: -34.581 tors. eta vs tors. theta energy: -54.436 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -578.643415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.643415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.220822 (E_RNA) where: Base-Base interactions energy: -366.403 where: short stacking energy: -186.399 Base-Backbone interact. energy: -0.629 local terms energy: -212.189076 where: bonds (distance) C4'-P energy: -41.137 bonds (distance) P-C4' energy: -42.984 flat angles C4'-P-C4' energy: -53.121 flat angles P-C4'-P energy: -25.422 tors. eta vs tors. theta energy: -49.525 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -564.263374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.263374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.125287 (E_RNA) where: Base-Base interactions energy: -345.274 where: short stacking energy: -186.263 Base-Backbone interact. energy: 0.721 local terms energy: -220.572308 where: bonds (distance) C4'-P energy: -43.724 bonds (distance) P-C4' energy: -43.531 flat angles C4'-P-C4' energy: -44.425 flat angles P-C4'-P energy: -32.303 tors. eta vs tors. theta energy: -56.589 Dist. restrs. and SS energy: 0.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -549.433472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.433472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.314303 (E_RNA) where: Base-Base interactions energy: -346.298 where: short stacking energy: -182.443 Base-Backbone interact. energy: 0.155 local terms energy: -204.171480 where: bonds (distance) C4'-P energy: -39.015 bonds (distance) P-C4' energy: -50.592 flat angles C4'-P-C4' energy: -43.495 flat angles P-C4'-P energy: -23.616 tors. eta vs tors. theta energy: -47.454 Dist. restrs. and SS energy: 0.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -517.129703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.129703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.290308 (E_RNA) where: Base-Base interactions energy: -335.083 where: short stacking energy: -156.311 Base-Backbone interact. energy: -0.437 local terms energy: -183.769867 where: bonds (distance) C4'-P energy: -42.487 bonds (distance) P-C4' energy: -35.454 flat angles C4'-P-C4' energy: -36.897 flat angles P-C4'-P energy: -27.416 tors. eta vs tors. theta energy: -41.515 Dist. restrs. and SS energy: 2.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -465.035896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.035896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.369066 (E_RNA) where: Base-Base interactions energy: -279.471 where: short stacking energy: -131.449 Base-Backbone interact. energy: 2.935 local terms energy: -188.832553 where: bonds (distance) C4'-P energy: -47.485 bonds (distance) P-C4' energy: -39.524 flat angles C4'-P-C4' energy: -39.039 flat angles P-C4'-P energy: -27.912 tors. eta vs tors. theta energy: -34.872 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -471.445312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.445312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.415175 (E_RNA) where: Base-Base interactions energy: -304.352 where: short stacking energy: -133.475 Base-Backbone interact. energy: -1.168 local terms energy: -167.894411 where: bonds (distance) C4'-P energy: -31.596 bonds (distance) P-C4' energy: -46.770 flat angles C4'-P-C4' energy: -35.593 flat angles P-C4'-P energy: -25.470 tors. eta vs tors. theta energy: -28.464 Dist. restrs. and SS energy: 1.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -455.573479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.573479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.151223 (E_RNA) where: Base-Base interactions energy: -296.753 where: short stacking energy: -139.262 Base-Backbone interact. energy: 0.839 local terms energy: -160.237181 where: bonds (distance) C4'-P energy: -36.501 bonds (distance) P-C4' energy: -40.910 flat angles C4'-P-C4' energy: -31.286 flat angles P-C4'-P energy: -20.725 tors. eta vs tors. theta energy: -30.815 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -436.260118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.260118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.302144 (E_RNA) where: Base-Base interactions energy: -273.938 where: short stacking energy: -113.493 Base-Backbone interact. energy: -0.531 local terms energy: -163.833717 where: bonds (distance) C4'-P energy: -30.346 bonds (distance) P-C4' energy: -44.140 flat angles C4'-P-C4' energy: -39.687 flat angles P-C4'-P energy: -30.757 tors. eta vs tors. theta energy: -18.904 Dist. restrs. and SS energy: 2.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -693.137130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.137130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.187585 (E_RNA) where: Base-Base interactions energy: -460.257 where: short stacking energy: -215.753 Base-Backbone interact. energy: -0.371 local terms energy: -234.559176 where: bonds (distance) C4'-P energy: -41.739 bonds (distance) P-C4' energy: -50.559 flat angles C4'-P-C4' energy: -51.556 flat angles P-C4'-P energy: -34.356 tors. eta vs tors. theta energy: -56.348 Dist. restrs. and SS energy: 2.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -717.116688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.116688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.671465 (E_RNA) where: Base-Base interactions energy: -489.774 where: short stacking energy: -227.212 Base-Backbone interact. energy: -1.061 local terms energy: -226.836071 where: bonds (distance) C4'-P energy: -38.034 bonds (distance) P-C4' energy: -36.848 flat angles C4'-P-C4' energy: -46.345 flat angles P-C4'-P energy: -35.788 tors. eta vs tors. theta energy: -69.821 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -600.011345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.011345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.442527 (E_RNA) where: Base-Base interactions energy: -384.625 where: short stacking energy: -180.048 Base-Backbone interact. energy: 0.276 local terms energy: -216.093491 where: bonds (distance) C4'-P energy: -37.442 bonds (distance) P-C4' energy: -46.762 flat angles C4'-P-C4' energy: -52.972 flat angles P-C4'-P energy: -27.959 tors. eta vs tors. theta energy: -50.959 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -547.625477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.625477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.006865 (E_RNA) where: Base-Base interactions energy: -333.747 where: short stacking energy: -176.467 Base-Backbone interact. energy: -1.605 local terms energy: -212.654539 where: bonds (distance) C4'-P energy: -43.543 bonds (distance) P-C4' energy: -41.633 flat angles C4'-P-C4' energy: -45.217 flat angles P-C4'-P energy: -32.707 tors. eta vs tors. theta energy: -49.554 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -530.683219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.683219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.255585 (E_RNA) where: Base-Base interactions energy: -329.401 where: short stacking energy: -156.997 Base-Backbone interact. energy: 0.370 local terms energy: -202.224501 where: bonds (distance) C4'-P energy: -39.357 bonds (distance) P-C4' energy: -47.265 flat angles C4'-P-C4' energy: -40.378 flat angles P-C4'-P energy: -29.232 tors. eta vs tors. theta energy: -45.994 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -530.294840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.294840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.054557 (E_RNA) where: Base-Base interactions energy: -326.729 where: short stacking energy: -165.600 Base-Backbone interact. energy: -2.651 local terms energy: -201.674298 where: bonds (distance) C4'-P energy: -36.939 bonds (distance) P-C4' energy: -34.746 flat angles C4'-P-C4' energy: -49.292 flat angles P-C4'-P energy: -27.856 tors. eta vs tors. theta energy: -52.842 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -488.569062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.569062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.294897 (E_RNA) where: Base-Base interactions energy: -295.898 where: short stacking energy: -141.334 Base-Backbone interact. energy: -0.467 local terms energy: -192.930697 where: bonds (distance) C4'-P energy: -42.411 bonds (distance) P-C4' energy: -34.015 flat angles C4'-P-C4' energy: -48.557 flat angles P-C4'-P energy: -30.486 tors. eta vs tors. theta energy: -37.463 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -472.838092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.838092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.871323 (E_RNA) where: Base-Base interactions energy: -292.413 where: short stacking energy: -131.715 Base-Backbone interact. energy: -0.145 local terms energy: -182.313511 where: bonds (distance) C4'-P energy: -39.022 bonds (distance) P-C4' energy: -40.429 flat angles C4'-P-C4' energy: -46.956 flat angles P-C4'-P energy: -32.209 tors. eta vs tors. theta energy: -23.697 Dist. restrs. and SS energy: 2.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -430.062016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.062016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.662973 (E_RNA) where: Base-Base interactions energy: -259.760 where: short stacking energy: -127.281 Base-Backbone interact. energy: -1.227 local terms energy: -169.676058 where: bonds (distance) C4'-P energy: -47.331 bonds (distance) P-C4' energy: -39.662 flat angles C4'-P-C4' energy: -32.467 flat angles P-C4'-P energy: -31.603 tors. eta vs tors. theta energy: -18.613 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -433.938486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.938486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.412278 (E_RNA) where: Base-Base interactions energy: -273.715 where: short stacking energy: -122.913 Base-Backbone interact. energy: -0.930 local terms energy: -159.767180 where: bonds (distance) C4'-P energy: -34.134 bonds (distance) P-C4' energy: -37.241 flat angles C4'-P-C4' energy: -34.970 flat angles P-C4'-P energy: -25.279 tors. eta vs tors. theta energy: -28.145 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -697.260133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.260133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.951216 (E_RNA) where: Base-Base interactions energy: -448.949 where: short stacking energy: -217.361 Base-Backbone interact. energy: -0.285 local terms energy: -248.716783 where: bonds (distance) C4'-P energy: -51.554 bonds (distance) P-C4' energy: -48.280 flat angles C4'-P-C4' energy: -48.796 flat angles P-C4'-P energy: -38.836 tors. eta vs tors. theta energy: -61.251 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -747.054923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.054923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.648475 (E_RNA) where: Base-Base interactions energy: -503.229 where: short stacking energy: -220.433 Base-Backbone interact. energy: -1.696 local terms energy: -243.723425 where: bonds (distance) C4'-P energy: -45.584 bonds (distance) P-C4' energy: -43.077 flat angles C4'-P-C4' energy: -47.451 flat angles P-C4'-P energy: -36.482 tors. eta vs tors. theta energy: -71.130 Dist. restrs. and SS energy: 1.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -601.730590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.730590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.997341 (E_RNA) where: Base-Base interactions energy: -386.444 where: short stacking energy: -202.463 Base-Backbone interact. energy: -0.114 local terms energy: -215.439257 where: bonds (distance) C4'-P energy: -40.208 bonds (distance) P-C4' energy: -46.891 flat angles C4'-P-C4' energy: -38.503 flat angles P-C4'-P energy: -31.347 tors. eta vs tors. theta energy: -58.490 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -566.860181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.860181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.079284 (E_RNA) where: Base-Base interactions energy: -343.993 where: short stacking energy: -171.827 Base-Backbone interact. energy: -0.719 local terms energy: -222.367101 where: bonds (distance) C4'-P energy: -45.497 bonds (distance) P-C4' energy: -49.268 flat angles C4'-P-C4' energy: -50.717 flat angles P-C4'-P energy: -33.505 tors. eta vs tors. theta energy: -43.381 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -559.644156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.644156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.595507 (E_RNA) where: Base-Base interactions energy: -350.050 where: short stacking energy: -166.193 Base-Backbone interact. energy: 1.118 local terms energy: -211.663754 where: bonds (distance) C4'-P energy: -49.746 bonds (distance) P-C4' energy: -44.807 flat angles C4'-P-C4' energy: -46.778 flat angles P-C4'-P energy: -29.085 tors. eta vs tors. theta energy: -41.248 Dist. restrs. and SS energy: 0.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -522.722284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.722284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.377535 (E_RNA) where: Base-Base interactions energy: -329.780 where: short stacking energy: -156.476 Base-Backbone interact. energy: -1.184 local terms energy: -192.413116 where: bonds (distance) C4'-P energy: -40.819 bonds (distance) P-C4' energy: -39.775 flat angles C4'-P-C4' energy: -41.966 flat angles P-C4'-P energy: -23.730 tors. eta vs tors. theta energy: -46.123 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -506.420154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.420154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.802910 (E_RNA) where: Base-Base interactions energy: -327.718 where: short stacking energy: -156.000 Base-Backbone interact. energy: -1.807 local terms energy: -177.277895 where: bonds (distance) C4'-P energy: -47.923 bonds (distance) P-C4' energy: -36.858 flat angles C4'-P-C4' energy: -30.590 flat angles P-C4'-P energy: -25.867 tors. eta vs tors. theta energy: -36.040 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -467.309779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.309779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.315161 (E_RNA) where: Base-Base interactions energy: -299.334 where: short stacking energy: -133.269 Base-Backbone interact. energy: -1.284 local terms energy: -166.697396 where: bonds (distance) C4'-P energy: -36.342 bonds (distance) P-C4' energy: -34.415 flat angles C4'-P-C4' energy: -39.543 flat angles P-C4'-P energy: -23.848 tors. eta vs tors. theta energy: -32.549 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -446.447947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.447947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.918605 (E_RNA) where: Base-Base interactions energy: -268.666 where: short stacking energy: -130.074 Base-Backbone interact. energy: -1.997 local terms energy: -176.255617 where: bonds (distance) C4'-P energy: -39.055 bonds (distance) P-C4' energy: -31.853 flat angles C4'-P-C4' energy: -44.318 flat angles P-C4'-P energy: -32.868 tors. eta vs tors. theta energy: -28.161 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -440.242989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.242989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.729232 (E_RNA) where: Base-Base interactions energy: -273.938 where: short stacking energy: -131.171 Base-Backbone interact. energy: -0.110 local terms energy: -166.682124 where: bonds (distance) C4'-P energy: -36.151 bonds (distance) P-C4' energy: -43.866 flat angles C4'-P-C4' energy: -30.550 flat angles P-C4'-P energy: -26.483 tors. eta vs tors. theta energy: -29.632 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -755.004480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.004480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.231767 (E_RNA) where: Base-Base interactions energy: -494.771 where: short stacking energy: -222.906 Base-Backbone interact. energy: 0.427 local terms energy: -260.886965 where: bonds (distance) C4'-P energy: -51.609 bonds (distance) P-C4' energy: -51.240 flat angles C4'-P-C4' energy: -55.782 flat angles P-C4'-P energy: -30.081 tors. eta vs tors. theta energy: -72.176 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -649.614125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.614125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.648401 (E_RNA) where: Base-Base interactions energy: -423.614 where: short stacking energy: -209.385 Base-Backbone interact. energy: -0.369 local terms energy: -225.666070 where: bonds (distance) C4'-P energy: -46.630 bonds (distance) P-C4' energy: -47.403 flat angles C4'-P-C4' energy: -45.320 flat angles P-C4'-P energy: -26.964 tors. eta vs tors. theta energy: -59.349 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -578.335237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.335237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.907243 (E_RNA) where: Base-Base interactions energy: -363.862 where: short stacking energy: -190.183 Base-Backbone interact. energy: -0.161 local terms energy: -214.885072 where: bonds (distance) C4'-P energy: -33.759 bonds (distance) P-C4' energy: -52.456 flat angles C4'-P-C4' energy: -47.128 flat angles P-C4'-P energy: -31.630 tors. eta vs tors. theta energy: -49.912 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -576.341657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.341657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.566110 (E_RNA) where: Base-Base interactions energy: -361.541 where: short stacking energy: -172.820 Base-Backbone interact. energy: -2.119 local terms energy: -212.905738 where: bonds (distance) C4'-P energy: -40.146 bonds (distance) P-C4' energy: -46.149 flat angles C4'-P-C4' energy: -49.817 flat angles P-C4'-P energy: -31.164 tors. eta vs tors. theta energy: -45.630 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -530.050232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.050232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.695871 (E_RNA) where: Base-Base interactions energy: -325.091 where: short stacking energy: -162.032 Base-Backbone interact. energy: -1.165 local terms energy: -205.440215 where: bonds (distance) C4'-P energy: -41.965 bonds (distance) P-C4' energy: -47.612 flat angles C4'-P-C4' energy: -48.615 flat angles P-C4'-P energy: -21.377 tors. eta vs tors. theta energy: -45.872 Dist. restrs. and SS energy: 1.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -509.782005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.782005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.482942 (E_RNA) where: Base-Base interactions energy: -311.687 where: short stacking energy: -149.433 Base-Backbone interact. energy: -0.326 local terms energy: -198.469846 where: bonds (distance) C4'-P energy: -40.513 bonds (distance) P-C4' energy: -47.371 flat angles C4'-P-C4' energy: -43.685 flat angles P-C4'-P energy: -30.566 tors. eta vs tors. theta energy: -36.335 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -499.715994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.715994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.999511 (E_RNA) where: Base-Base interactions energy: -307.857 where: short stacking energy: -138.863 Base-Backbone interact. energy: -0.403 local terms energy: -191.739624 where: bonds (distance) C4'-P energy: -43.948 bonds (distance) P-C4' energy: -42.769 flat angles C4'-P-C4' energy: -40.072 flat angles P-C4'-P energy: -28.441 tors. eta vs tors. theta energy: -36.510 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -477.792733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.792733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.340541 (E_RNA) where: Base-Base interactions energy: -293.409 where: short stacking energy: -140.838 Base-Backbone interact. energy: -1.858 local terms energy: -183.073419 where: bonds (distance) C4'-P energy: -40.994 bonds (distance) P-C4' energy: -43.916 flat angles C4'-P-C4' energy: -44.156 flat angles P-C4'-P energy: -25.518 tors. eta vs tors. theta energy: -28.489 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -445.244781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.244781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.491661 (E_RNA) where: Base-Base interactions energy: -282.771 where: short stacking energy: -133.308 Base-Backbone interact. energy: -0.474 local terms energy: -162.246542 where: bonds (distance) C4'-P energy: -25.511 bonds (distance) P-C4' energy: -35.660 flat angles C4'-P-C4' energy: -46.663 flat angles P-C4'-P energy: -29.290 tors. eta vs tors. theta energy: -25.123 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -443.347756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.347756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.983824 (E_RNA) where: Base-Base interactions energy: -271.100 where: short stacking energy: -117.286 Base-Backbone interact. energy: -0.713 local terms energy: -172.171420 where: bonds (distance) C4'-P energy: -33.841 bonds (distance) P-C4' energy: -41.737 flat angles C4'-P-C4' energy: -45.042 flat angles P-C4'-P energy: -20.700 tors. eta vs tors. theta energy: -30.852 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -764.956207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.956207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.214784 (E_RNA) where: Base-Base interactions energy: -518.404 where: short stacking energy: -227.736 Base-Backbone interact. energy: -3.048 local terms energy: -243.763068 where: bonds (distance) C4'-P energy: -46.692 bonds (distance) P-C4' energy: -45.118 flat angles C4'-P-C4' energy: -47.489 flat angles P-C4'-P energy: -41.834 tors. eta vs tors. theta energy: -62.630 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -655.346717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.346717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.818726 (E_RNA) where: Base-Base interactions energy: -429.575 where: short stacking energy: -211.554 Base-Backbone interact. energy: -0.473 local terms energy: -225.770786 where: bonds (distance) C4'-P energy: -39.088 bonds (distance) P-C4' energy: -43.802 flat angles C4'-P-C4' energy: -55.246 flat angles P-C4'-P energy: -34.012 tors. eta vs tors. theta energy: -53.624 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -576.780493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.780493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.839738 (E_RNA) where: Base-Base interactions energy: -345.662 where: short stacking energy: -172.910 Base-Backbone interact. energy: -0.541 local terms energy: -231.636871 where: bonds (distance) C4'-P energy: -53.791 bonds (distance) P-C4' energy: -45.993 flat angles C4'-P-C4' energy: -46.694 flat angles P-C4'-P energy: -38.987 tors. eta vs tors. theta energy: -46.172 Dist. restrs. and SS energy: 1.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -591.308557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.308557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.104008 (E_RNA) where: Base-Base interactions energy: -384.365 where: short stacking energy: -192.669 Base-Backbone interact. energy: 0.463 local terms energy: -209.202098 where: bonds (distance) C4'-P energy: -35.755 bonds (distance) P-C4' energy: -43.797 flat angles C4'-P-C4' energy: -46.851 flat angles P-C4'-P energy: -26.794 tors. eta vs tors. theta energy: -56.005 Dist. restrs. and SS energy: 1.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -520.702737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.702737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.942081 (E_RNA) where: Base-Base interactions energy: -329.580 where: short stacking energy: -156.215 Base-Backbone interact. energy: -0.707 local terms energy: -193.654906 where: bonds (distance) C4'-P energy: -45.455 bonds (distance) P-C4' energy: -50.602 flat angles C4'-P-C4' energy: -40.093 flat angles P-C4'-P energy: -23.718 tors. eta vs tors. theta energy: -33.786 Dist. restrs. and SS energy: 3.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -528.049791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.049791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.199884 (E_RNA) where: Base-Base interactions energy: -332.751 where: short stacking energy: -152.898 Base-Backbone interact. energy: -0.167 local terms energy: -195.281521 where: bonds (distance) C4'-P energy: -32.900 bonds (distance) P-C4' energy: -39.887 flat angles C4'-P-C4' energy: -44.669 flat angles P-C4'-P energy: -33.630 tors. eta vs tors. theta energy: -44.195 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -505.485703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.485703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.728576 (E_RNA) where: Base-Base interactions energy: -319.604 where: short stacking energy: -149.197 Base-Backbone interact. energy: 1.497 local terms energy: -187.621587 where: bonds (distance) C4'-P energy: -43.434 bonds (distance) P-C4' energy: -41.448 flat angles C4'-P-C4' energy: -35.650 flat angles P-C4'-P energy: -28.506 tors. eta vs tors. theta energy: -38.584 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -465.720662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.720662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.570253 (E_RNA) where: Base-Base interactions energy: -287.005 where: short stacking energy: -132.220 Base-Backbone interact. energy: 0.883 local terms energy: -180.448013 where: bonds (distance) C4'-P energy: -33.620 bonds (distance) P-C4' energy: -41.974 flat angles C4'-P-C4' energy: -50.838 flat angles P-C4'-P energy: -25.354 tors. eta vs tors. theta energy: -28.662 Dist. restrs. and SS energy: 0.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -445.150087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.150087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.782662 (E_RNA) where: Base-Base interactions energy: -281.433 where: short stacking energy: -124.417 Base-Backbone interact. energy: -0.049 local terms energy: -164.301305 where: bonds (distance) C4'-P energy: -28.892 bonds (distance) P-C4' energy: -36.442 flat angles C4'-P-C4' energy: -45.166 flat angles P-C4'-P energy: -24.118 tors. eta vs tors. theta energy: -29.683 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -445.437224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.437224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.568884 (E_RNA) where: Base-Base interactions energy: -280.784 where: short stacking energy: -127.857 Base-Backbone interact. energy: -0.446 local terms energy: -164.339204 where: bonds (distance) C4'-P energy: -40.220 bonds (distance) P-C4' energy: -36.562 flat angles C4'-P-C4' energy: -43.528 flat angles P-C4'-P energy: -21.549 tors. eta vs tors. theta energy: -22.480 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -768.183842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.183842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.849799 (E_RNA) where: Base-Base interactions energy: -524.785 where: short stacking energy: -224.111 Base-Backbone interact. energy: -1.556 local terms energy: -242.508352 where: bonds (distance) C4'-P energy: -42.441 bonds (distance) P-C4' energy: -44.203 flat angles C4'-P-C4' energy: -55.108 flat angles P-C4'-P energy: -32.830 tors. eta vs tors. theta energy: -67.927 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -645.846565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.846565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.467344 (E_RNA) where: Base-Base interactions energy: -417.901 where: short stacking energy: -195.648 Base-Backbone interact. energy: -0.452 local terms energy: -228.114189 where: bonds (distance) C4'-P energy: -45.324 bonds (distance) P-C4' energy: -49.852 flat angles C4'-P-C4' energy: -49.413 flat angles P-C4'-P energy: -33.148 tors. eta vs tors. theta energy: -50.378 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -603.761534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.761534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.902643 (E_RNA) where: Base-Base interactions energy: -375.425 where: short stacking energy: -185.906 Base-Backbone interact. energy: -0.481 local terms energy: -228.996017 where: bonds (distance) C4'-P energy: -47.865 bonds (distance) P-C4' energy: -42.652 flat angles C4'-P-C4' energy: -52.224 flat angles P-C4'-P energy: -34.503 tors. eta vs tors. theta energy: -51.751 Dist. restrs. and SS energy: 1.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -578.245860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.245860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.347388 (E_RNA) where: Base-Base interactions energy: -343.985 where: short stacking energy: -185.596 Base-Backbone interact. energy: 0.507 local terms energy: -234.869754 where: bonds (distance) C4'-P energy: -48.510 bonds (distance) P-C4' energy: -50.077 flat angles C4'-P-C4' energy: -54.750 flat angles P-C4'-P energy: -29.614 tors. eta vs tors. theta energy: -51.918 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -555.341336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.341336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.814148 (E_RNA) where: Base-Base interactions energy: -358.590 where: short stacking energy: -177.537 Base-Backbone interact. energy: -0.174 local terms energy: -197.050633 where: bonds (distance) C4'-P energy: -37.770 bonds (distance) P-C4' energy: -45.735 flat angles C4'-P-C4' energy: -42.987 flat angles P-C4'-P energy: -24.131 tors. eta vs tors. theta energy: -46.427 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -495.086708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.086708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.039919 (E_RNA) where: Base-Base interactions energy: -303.638 where: short stacking energy: -143.625 Base-Backbone interact. energy: -0.287 local terms energy: -192.114991 where: bonds (distance) C4'-P energy: -38.420 bonds (distance) P-C4' energy: -43.956 flat angles C4'-P-C4' energy: -42.262 flat angles P-C4'-P energy: -32.186 tors. eta vs tors. theta energy: -35.292 Dist. restrs. and SS energy: 0.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -492.013066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.013066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.492617 (E_RNA) where: Base-Base interactions energy: -299.493 where: short stacking energy: -145.720 Base-Backbone interact. energy: 1.015 local terms energy: -195.014386 where: bonds (distance) C4'-P energy: -46.824 bonds (distance) P-C4' energy: -42.862 flat angles C4'-P-C4' energy: -40.230 flat angles P-C4'-P energy: -27.915 tors. eta vs tors. theta energy: -37.183 Dist. restrs. and SS energy: 1.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -483.330733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.330733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.616262 (E_RNA) where: Base-Base interactions energy: -292.843 where: short stacking energy: -147.252 Base-Backbone interact. energy: -0.219 local terms energy: -190.553760 where: bonds (distance) C4'-P energy: -46.522 bonds (distance) P-C4' energy: -38.974 flat angles C4'-P-C4' energy: -38.156 flat angles P-C4'-P energy: -34.142 tors. eta vs tors. theta energy: -32.760 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -425.369746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.369746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.821604 (E_RNA) where: Base-Base interactions energy: -263.720 where: short stacking energy: -120.379 Base-Backbone interact. energy: -0.539 local terms energy: -161.562864 where: bonds (distance) C4'-P energy: -35.013 bonds (distance) P-C4' energy: -46.407 flat angles C4'-P-C4' energy: -35.787 flat angles P-C4'-P energy: -23.371 tors. eta vs tors. theta energy: -20.985 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -426.450743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.450743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.480105 (E_RNA) where: Base-Base interactions energy: -256.189 where: short stacking energy: -120.473 Base-Backbone interact. energy: 2.429 local terms energy: -173.720057 where: bonds (distance) C4'-P energy: -37.950 bonds (distance) P-C4' energy: -43.387 flat angles C4'-P-C4' energy: -45.411 flat angles P-C4'-P energy: -22.893 tors. eta vs tors. theta energy: -24.079 Dist. restrs. and SS energy: 1.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -740.998862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.998862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.309351 (E_RNA) where: Base-Base interactions energy: -504.684 where: short stacking energy: -222.287 Base-Backbone interact. energy: -1.694 local terms energy: -234.931027 where: bonds (distance) C4'-P energy: -46.646 bonds (distance) P-C4' energy: -44.601 flat angles C4'-P-C4' energy: -46.582 flat angles P-C4'-P energy: -31.179 tors. eta vs tors. theta energy: -65.923 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -658.674203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.674203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.190151 (E_RNA) where: Base-Base interactions energy: -441.960 where: short stacking energy: -211.783 Base-Backbone interact. energy: -1.271 local terms energy: -215.958959 where: bonds (distance) C4'-P energy: -37.561 bonds (distance) P-C4' energy: -45.617 flat angles C4'-P-C4' energy: -48.641 flat angles P-C4'-P energy: -26.396 tors. eta vs tors. theta energy: -57.744 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -577.561221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.561221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.611865 (E_RNA) where: Base-Base interactions energy: -364.144 where: short stacking energy: -182.731 Base-Backbone interact. energy: 0.656 local terms energy: -214.123856 where: bonds (distance) C4'-P energy: -47.471 bonds (distance) P-C4' energy: -41.985 flat angles C4'-P-C4' energy: -50.641 flat angles P-C4'-P energy: -28.507 tors. eta vs tors. theta energy: -45.520 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -543.053469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.053469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.608070 (E_RNA) where: Base-Base interactions energy: -330.602 where: short stacking energy: -173.326 Base-Backbone interact. energy: -0.783 local terms energy: -212.223282 where: bonds (distance) C4'-P energy: -40.138 bonds (distance) P-C4' energy: -50.283 flat angles C4'-P-C4' energy: -48.003 flat angles P-C4'-P energy: -31.894 tors. eta vs tors. theta energy: -41.905 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -551.538747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.538747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.625755 (E_RNA) where: Base-Base interactions energy: -338.830 where: short stacking energy: -168.837 Base-Backbone interact. energy: -0.331 local terms energy: -212.465002 where: bonds (distance) C4'-P energy: -39.610 bonds (distance) P-C4' energy: -44.616 flat angles C4'-P-C4' energy: -50.941 flat angles P-C4'-P energy: -36.255 tors. eta vs tors. theta energy: -41.044 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -518.302507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.302507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.157263 (E_RNA) where: Base-Base interactions energy: -314.484 where: short stacking energy: -145.931 Base-Backbone interact. energy: -0.802 local terms energy: -203.870713 where: bonds (distance) C4'-P energy: -37.536 bonds (distance) P-C4' energy: -41.245 flat angles C4'-P-C4' energy: -48.129 flat angles P-C4'-P energy: -35.911 tors. eta vs tors. theta energy: -41.049 Dist. restrs. and SS energy: 0.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -498.242087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.242087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.201554 (E_RNA) where: Base-Base interactions energy: -305.879 where: short stacking energy: -142.761 Base-Backbone interact. energy: -0.404 local terms energy: -192.918209 where: bonds (distance) C4'-P energy: -40.085 bonds (distance) P-C4' energy: -39.635 flat angles C4'-P-C4' energy: -43.598 flat angles P-C4'-P energy: -29.045 tors. eta vs tors. theta energy: -40.555 Dist. restrs. and SS energy: 0.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -472.603783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.603783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.610751 (E_RNA) where: Base-Base interactions energy: -295.426 where: short stacking energy: -131.316 Base-Backbone interact. energy: -1.628 local terms energy: -176.556773 where: bonds (distance) C4'-P energy: -35.527 bonds (distance) P-C4' energy: -41.847 flat angles C4'-P-C4' energy: -36.549 flat angles P-C4'-P energy: -24.876 tors. eta vs tors. theta energy: -37.758 Dist. restrs. and SS energy: 1.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -443.938431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.938431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.787007 (E_RNA) where: Base-Base interactions energy: -263.291 where: short stacking energy: -122.133 Base-Backbone interact. energy: -0.250 local terms energy: -181.246174 where: bonds (distance) C4'-P energy: -42.135 bonds (distance) P-C4' energy: -48.140 flat angles C4'-P-C4' energy: -44.244 flat angles P-C4'-P energy: -14.748 tors. eta vs tors. theta energy: -31.979 Dist. restrs. and SS energy: 0.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -441.556183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.556183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.677859 (E_RNA) where: Base-Base interactions energy: -284.561 where: short stacking energy: -122.113 Base-Backbone interact. energy: -0.729 local terms energy: -156.388447 where: bonds (distance) C4'-P energy: -37.862 bonds (distance) P-C4' energy: -35.604 flat angles C4'-P-C4' energy: -35.637 flat angles P-C4'-P energy: -18.644 tors. eta vs tors. theta energy: -28.641 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -739.157197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.157197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.532606 (E_RNA) where: Base-Base interactions energy: -487.703 where: short stacking energy: -211.784 Base-Backbone interact. energy: -1.282 local terms energy: -250.548112 where: bonds (distance) C4'-P energy: -48.166 bonds (distance) P-C4' energy: -50.299 flat angles C4'-P-C4' energy: -49.291 flat angles P-C4'-P energy: -37.554 tors. eta vs tors. theta energy: -65.238 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -660.297753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.297753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.520368 (E_RNA) where: Base-Base interactions energy: -419.691 where: short stacking energy: -226.822 Base-Backbone interact. energy: -0.176 local terms energy: -241.653641 where: bonds (distance) C4'-P energy: -37.998 bonds (distance) P-C4' energy: -40.724 flat angles C4'-P-C4' energy: -52.444 flat angles P-C4'-P energy: -43.810 tors. eta vs tors. theta energy: -66.678 Dist. restrs. and SS energy: 1.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -581.500709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.500709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.252415 (E_RNA) where: Base-Base interactions energy: -346.369 where: short stacking energy: -180.707 Base-Backbone interact. energy: -0.183 local terms energy: -236.700278 where: bonds (distance) C4'-P energy: -40.255 bonds (distance) P-C4' energy: -50.847 flat angles C4'-P-C4' energy: -55.074 flat angles P-C4'-P energy: -38.628 tors. eta vs tors. theta energy: -51.895 Dist. restrs. and SS energy: 1.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -573.430042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.430042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.307048 (E_RNA) where: Base-Base interactions energy: -350.836 where: short stacking energy: -186.138 Base-Backbone interact. energy: -0.242 local terms energy: -223.229121 where: bonds (distance) C4'-P energy: -42.434 bonds (distance) P-C4' energy: -44.691 flat angles C4'-P-C4' energy: -43.187 flat angles P-C4'-P energy: -28.217 tors. eta vs tors. theta energy: -64.701 Dist. restrs. and SS energy: 0.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -546.254221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.254221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.767623 (E_RNA) where: Base-Base interactions energy: -338.240 where: short stacking energy: -166.472 Base-Backbone interact. energy: 0.732 local terms energy: -209.259950 where: bonds (distance) C4'-P energy: -40.064 bonds (distance) P-C4' energy: -47.352 flat angles C4'-P-C4' energy: -43.220 flat angles P-C4'-P energy: -38.213 tors. eta vs tors. theta energy: -40.412 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -539.545156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.545156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.042741 (E_RNA) where: Base-Base interactions energy: -362.558 where: short stacking energy: -166.010 Base-Backbone interact. energy: 0.912 local terms energy: -178.396149 where: bonds (distance) C4'-P energy: -38.959 bonds (distance) P-C4' energy: -36.294 flat angles C4'-P-C4' energy: -35.594 flat angles P-C4'-P energy: -24.341 tors. eta vs tors. theta energy: -43.208 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -500.724189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.724189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.675089 (E_RNA) where: Base-Base interactions energy: -321.376 where: short stacking energy: -165.416 Base-Backbone interact. energy: -0.775 local terms energy: -179.524149 where: bonds (distance) C4'-P energy: -39.183 bonds (distance) P-C4' energy: -34.645 flat angles C4'-P-C4' energy: -37.193 flat angles P-C4'-P energy: -28.144 tors. eta vs tors. theta energy: -40.359 Dist. restrs. and SS energy: 0.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -470.966474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.966474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.371629 (E_RNA) where: Base-Base interactions energy: -307.198 where: short stacking energy: -148.555 Base-Backbone interact. energy: -1.301 local terms energy: -162.872401 where: bonds (distance) C4'-P energy: -25.891 bonds (distance) P-C4' energy: -38.442 flat angles C4'-P-C4' energy: -40.563 flat angles P-C4'-P energy: -19.895 tors. eta vs tors. theta energy: -38.082 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -428.663502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.663502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.183464 (E_RNA) where: Base-Base interactions energy: -248.607 where: short stacking energy: -114.955 Base-Backbone interact. energy: -1.159 local terms energy: -179.418108 where: bonds (distance) C4'-P energy: -39.198 bonds (distance) P-C4' energy: -39.914 flat angles C4'-P-C4' energy: -44.719 flat angles P-C4'-P energy: -31.143 tors. eta vs tors. theta energy: -24.445 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -419.030002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.030002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.828898 (E_RNA) where: Base-Base interactions energy: -274.581 where: short stacking energy: -122.869 Base-Backbone interact. energy: -0.268 local terms energy: -144.980308 where: bonds (distance) C4'-P energy: -27.031 bonds (distance) P-C4' energy: -33.242 flat angles C4'-P-C4' energy: -30.634 flat angles P-C4'-P energy: -28.082 tors. eta vs tors. theta energy: -25.991 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -744.278806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.278806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.332865 (E_RNA) where: Base-Base interactions energy: -503.996 where: short stacking energy: -213.509 Base-Backbone interact. energy: -1.911 local terms energy: -238.425667 where: bonds (distance) C4'-P energy: -48.594 bonds (distance) P-C4' energy: -48.202 flat angles C4'-P-C4' energy: -41.641 flat angles P-C4'-P energy: -36.357 tors. eta vs tors. theta energy: -63.632 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -605.909669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.909669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.317957 (E_RNA) where: Base-Base interactions energy: -377.304 where: short stacking energy: -188.756 Base-Backbone interact. energy: -0.604 local terms energy: -229.410144 where: bonds (distance) C4'-P energy: -44.333 bonds (distance) P-C4' energy: -48.941 flat angles C4'-P-C4' energy: -47.430 flat angles P-C4'-P energy: -41.813 tors. eta vs tors. theta energy: -46.894 Dist. restrs. and SS energy: 1.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -636.099902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.099902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.545916 (E_RNA) where: Base-Base interactions energy: -397.539 where: short stacking energy: -182.970 Base-Backbone interact. energy: -1.531 local terms energy: -237.475453 where: bonds (distance) C4'-P energy: -52.431 bonds (distance) P-C4' energy: -48.774 flat angles C4'-P-C4' energy: -47.522 flat angles P-C4'-P energy: -36.262 tors. eta vs tors. theta energy: -52.487 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -559.112525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.112525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.484588 (E_RNA) where: Base-Base interactions energy: -343.784 where: short stacking energy: -175.213 Base-Backbone interact. energy: -0.351 local terms energy: -215.349902 where: bonds (distance) C4'-P energy: -45.611 bonds (distance) P-C4' energy: -41.247 flat angles C4'-P-C4' energy: -45.888 flat angles P-C4'-P energy: -26.451 tors. eta vs tors. theta energy: -56.153 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -547.519989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.519989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.850841 (E_RNA) where: Base-Base interactions energy: -354.521 where: short stacking energy: -165.707 Base-Backbone interact. energy: -1.029 local terms energy: -192.301080 where: bonds (distance) C4'-P energy: -34.082 bonds (distance) P-C4' energy: -46.666 flat angles C4'-P-C4' energy: -44.306 flat angles P-C4'-P energy: -31.329 tors. eta vs tors. theta energy: -35.919 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -529.010758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.010758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.570612 (E_RNA) where: Base-Base interactions energy: -326.723 where: short stacking energy: -174.370 Base-Backbone interact. energy: -0.273 local terms energy: -202.574886 where: bonds (distance) C4'-P energy: -46.679 bonds (distance) P-C4' energy: -39.219 flat angles C4'-P-C4' energy: -43.503 flat angles P-C4'-P energy: -24.946 tors. eta vs tors. theta energy: -48.228 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -515.416801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.416801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.784721 (E_RNA) where: Base-Base interactions energy: -319.115 where: short stacking energy: -160.527 Base-Backbone interact. energy: -0.256 local terms energy: -196.413283 where: bonds (distance) C4'-P energy: -39.115 bonds (distance) P-C4' energy: -32.622 flat angles C4'-P-C4' energy: -45.336 flat angles P-C4'-P energy: -25.265 tors. eta vs tors. theta energy: -54.075 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -430.404930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.404930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.897458 (E_RNA) where: Base-Base interactions energy: -265.196 where: short stacking energy: -118.475 Base-Backbone interact. energy: -0.527 local terms energy: -165.175117 where: bonds (distance) C4'-P energy: -39.362 bonds (distance) P-C4' energy: -40.197 flat angles C4'-P-C4' energy: -34.096 flat angles P-C4'-P energy: -26.440 tors. eta vs tors. theta energy: -25.080 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -459.553665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.553665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.205919 (E_RNA) where: Base-Base interactions energy: -289.180 where: short stacking energy: -133.334 Base-Backbone interact. energy: -0.484 local terms energy: -171.542511 where: bonds (distance) C4'-P energy: -44.776 bonds (distance) P-C4' energy: -37.924 flat angles C4'-P-C4' energy: -40.052 flat angles P-C4'-P energy: -20.322 tors. eta vs tors. theta energy: -28.468 Dist. restrs. and SS energy: 1.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -436.928299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.928299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.645508 (E_RNA) where: Base-Base interactions energy: -269.184 where: short stacking energy: -126.688 Base-Backbone interact. energy: 0.387 local terms energy: -168.847604 where: bonds (distance) C4'-P energy: -39.836 bonds (distance) P-C4' energy: -28.403 flat angles C4'-P-C4' energy: -51.003 flat angles P-C4'-P energy: -23.874 tors. eta vs tors. theta energy: -25.731 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -750.392021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.392021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.902440 (E_RNA) where: Base-Base interactions energy: -508.767 where: short stacking energy: -221.876 Base-Backbone interact. energy: -3.182 local terms energy: -238.953404 where: bonds (distance) C4'-P energy: -46.558 bonds (distance) P-C4' energy: -45.115 flat angles C4'-P-C4' energy: -45.557 flat angles P-C4'-P energy: -33.649 tors. eta vs tors. theta energy: -68.075 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -629.527228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.527228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.102243 (E_RNA) where: Base-Base interactions energy: -400.907 where: short stacking energy: -203.443 Base-Backbone interact. energy: -1.422 local terms energy: -227.773369 where: bonds (distance) C4'-P energy: -46.809 bonds (distance) P-C4' energy: -39.647 flat angles C4'-P-C4' energy: -49.182 flat angles P-C4'-P energy: -36.570 tors. eta vs tors. theta energy: -55.564 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -647.536213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.536213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.613040 (E_RNA) where: Base-Base interactions energy: -415.690 where: short stacking energy: -195.389 Base-Backbone interact. energy: -0.939 local terms energy: -231.983968 where: bonds (distance) C4'-P energy: -38.289 bonds (distance) P-C4' energy: -51.304 flat angles C4'-P-C4' energy: -48.148 flat angles P-C4'-P energy: -30.407 tors. eta vs tors. theta energy: -63.836 Dist. restrs. and SS energy: 1.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -560.656146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.656146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.001986 (E_RNA) where: Base-Base interactions energy: -352.212 where: short stacking energy: -174.701 Base-Backbone interact. energy: -0.401 local terms energy: -208.388590 where: bonds (distance) C4'-P energy: -43.512 bonds (distance) P-C4' energy: -38.664 flat angles C4'-P-C4' energy: -48.373 flat angles P-C4'-P energy: -31.677 tors. eta vs tors. theta energy: -46.163 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -536.609487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.609487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.820718 (E_RNA) where: Base-Base interactions energy: -340.982 where: short stacking energy: -157.036 Base-Backbone interact. energy: -1.276 local terms energy: -194.563245 where: bonds (distance) C4'-P energy: -35.802 bonds (distance) P-C4' energy: -46.325 flat angles C4'-P-C4' energy: -42.945 flat angles P-C4'-P energy: -25.619 tors. eta vs tors. theta energy: -43.873 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -484.336032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.336032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.160137 (E_RNA) where: Base-Base interactions energy: -319.698 where: short stacking energy: -150.541 Base-Backbone interact. energy: -0.839 local terms energy: -164.622918 where: bonds (distance) C4'-P energy: -35.101 bonds (distance) P-C4' energy: -34.178 flat angles C4'-P-C4' energy: -47.009 flat angles P-C4'-P energy: -19.216 tors. eta vs tors. theta energy: -29.118 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -503.057953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.057953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.100654 (E_RNA) where: Base-Base interactions energy: -326.832 where: short stacking energy: -154.274 Base-Backbone interact. energy: 2.276 local terms energy: -178.544487 where: bonds (distance) C4'-P energy: -44.646 bonds (distance) P-C4' energy: -45.089 flat angles C4'-P-C4' energy: -32.129 flat angles P-C4'-P energy: -28.155 tors. eta vs tors. theta energy: -28.525 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -435.151648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.151648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.037100 (E_RNA) where: Base-Base interactions energy: -268.448 where: short stacking energy: -127.813 Base-Backbone interact. energy: 1.769 local terms energy: -169.357654 where: bonds (distance) C4'-P energy: -44.619 bonds (distance) P-C4' energy: -45.139 flat angles C4'-P-C4' energy: -32.949 flat angles P-C4'-P energy: -25.231 tors. eta vs tors. theta energy: -21.420 Dist. restrs. and SS energy: 0.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -443.625321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.625321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.910330 (E_RNA) where: Base-Base interactions energy: -277.381 where: short stacking energy: -128.948 Base-Backbone interact. energy: -0.712 local terms energy: -165.817008 where: bonds (distance) C4'-P energy: -33.330 bonds (distance) P-C4' energy: -48.287 flat angles C4'-P-C4' energy: -23.978 flat angles P-C4'-P energy: -33.932 tors. eta vs tors. theta energy: -26.291 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -417.696998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.696998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.960918 (E_RNA) where: Base-Base interactions energy: -259.128 where: short stacking energy: -115.591 Base-Backbone interact. energy: 0.177 local terms energy: -159.010016 where: bonds (distance) C4'-P energy: -45.807 bonds (distance) P-C4' energy: -41.303 flat angles C4'-P-C4' energy: -31.988 flat angles P-C4'-P energy: -20.838 tors. eta vs tors. theta energy: -19.075 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -746.802323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.802323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.992224 (E_RNA) where: Base-Base interactions energy: -500.644 where: short stacking energy: -219.272 Base-Backbone interact. energy: -2.700 local terms energy: -243.647725 where: bonds (distance) C4'-P energy: -44.498 bonds (distance) P-C4' energy: -42.430 flat angles C4'-P-C4' energy: -53.541 flat angles P-C4'-P energy: -38.459 tors. eta vs tors. theta energy: -64.720 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -652.263899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.263899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.955651 (E_RNA) where: Base-Base interactions energy: -412.369 where: short stacking energy: -202.672 Base-Backbone interact. energy: 0.266 local terms energy: -241.852106 where: bonds (distance) C4'-P energy: -44.392 bonds (distance) P-C4' energy: -46.634 flat angles C4'-P-C4' energy: -52.692 flat angles P-C4'-P energy: -37.026 tors. eta vs tors. theta energy: -61.108 Dist. restrs. and SS energy: 1.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -603.237160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.237160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.124980 (E_RNA) where: Base-Base interactions energy: -386.927 where: short stacking energy: -199.779 Base-Backbone interact. energy: -3.028 local terms energy: -214.169967 where: bonds (distance) C4'-P energy: -44.171 bonds (distance) P-C4' energy: -40.752 flat angles C4'-P-C4' energy: -47.923 flat angles P-C4'-P energy: -36.252 tors. eta vs tors. theta energy: -45.072 Dist. restrs. and SS energy: 0.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -541.322102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.322102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.858588 (E_RNA) where: Base-Base interactions energy: -327.517 where: short stacking energy: -171.920 Base-Backbone interact. energy: 2.002 local terms energy: -216.343068 where: bonds (distance) C4'-P energy: -42.669 bonds (distance) P-C4' energy: -41.332 flat angles C4'-P-C4' energy: -50.652 flat angles P-C4'-P energy: -31.856 tors. eta vs tors. theta energy: -49.834 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -529.872485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.872485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.831640 (E_RNA) where: Base-Base interactions energy: -325.412 where: short stacking energy: -155.720 Base-Backbone interact. energy: -1.816 local terms energy: -203.603651 where: bonds (distance) C4'-P energy: -31.501 bonds (distance) P-C4' energy: -47.493 flat angles C4'-P-C4' energy: -48.736 flat angles P-C4'-P energy: -33.113 tors. eta vs tors. theta energy: -42.760 Dist. restrs. and SS energy: 0.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -514.158839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.158839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.246135 (E_RNA) where: Base-Base interactions energy: -326.344 where: short stacking energy: -159.257 Base-Backbone interact. energy: -0.367 local terms energy: -187.534822 where: bonds (distance) C4'-P energy: -36.594 bonds (distance) P-C4' energy: -39.294 flat angles C4'-P-C4' energy: -36.124 flat angles P-C4'-P energy: -30.685 tors. eta vs tors. theta energy: -44.837 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -479.409540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.409540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.164766 (E_RNA) where: Base-Base interactions energy: -289.012 where: short stacking energy: -141.508 Base-Backbone interact. energy: -1.052 local terms energy: -190.101084 where: bonds (distance) C4'-P energy: -31.922 bonds (distance) P-C4' energy: -38.508 flat angles C4'-P-C4' energy: -47.817 flat angles P-C4'-P energy: -36.798 tors. eta vs tors. theta energy: -35.055 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -439.706401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.706401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.268951 (E_RNA) where: Base-Base interactions energy: -275.352 where: short stacking energy: -126.404 Base-Backbone interact. energy: -0.426 local terms energy: -164.490794 where: bonds (distance) C4'-P energy: -37.862 bonds (distance) P-C4' energy: -38.361 flat angles C4'-P-C4' energy: -37.924 flat angles P-C4'-P energy: -26.372 tors. eta vs tors. theta energy: -23.972 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -436.762251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.762251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.841725 (E_RNA) where: Base-Base interactions energy: -276.406 where: short stacking energy: -125.888 Base-Backbone interact. energy: -0.474 local terms energy: -159.961439 where: bonds (distance) C4'-P energy: -44.060 bonds (distance) P-C4' energy: -37.467 flat angles C4'-P-C4' energy: -42.211 flat angles P-C4'-P energy: -15.018 tors. eta vs tors. theta energy: -21.205 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -423.966923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.966923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.407750 (E_RNA) where: Base-Base interactions energy: -271.151 where: short stacking energy: -138.041 Base-Backbone interact. energy: -1.375 local terms energy: -153.881264 where: bonds (distance) C4'-P energy: -38.195 bonds (distance) P-C4' energy: -33.449 flat angles C4'-P-C4' energy: -33.369 flat angles P-C4'-P energy: -20.885 tors. eta vs tors. theta energy: -27.984 Dist. restrs. and SS energy: 2.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -750.792216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.792216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.389706 (E_RNA) where: Base-Base interactions energy: -505.185 where: short stacking energy: -226.158 Base-Backbone interact. energy: -2.550 local terms energy: -243.654357 where: bonds (distance) C4'-P energy: -38.678 bonds (distance) P-C4' energy: -41.778 flat angles C4'-P-C4' energy: -48.935 flat angles P-C4'-P energy: -40.555 tors. eta vs tors. theta energy: -73.709 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -653.024649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.024649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.354690 (E_RNA) where: Base-Base interactions energy: -427.323 where: short stacking energy: -189.338 Base-Backbone interact. energy: -1.288 local terms energy: -224.743518 where: bonds (distance) C4'-P energy: -43.824 bonds (distance) P-C4' energy: -47.804 flat angles C4'-P-C4' energy: -50.855 flat angles P-C4'-P energy: -29.995 tors. eta vs tors. theta energy: -52.265 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -580.350374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.350374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.413637 (E_RNA) where: Base-Base interactions energy: -369.628 where: short stacking energy: -174.262 Base-Backbone interact. energy: -1.930 local terms energy: -208.855957 where: bonds (distance) C4'-P energy: -38.252 bonds (distance) P-C4' energy: -48.619 flat angles C4'-P-C4' energy: -43.330 flat angles P-C4'-P energy: -32.956 tors. eta vs tors. theta energy: -45.698 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -556.481045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.481045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.777572 (E_RNA) where: Base-Base interactions energy: -358.594 where: short stacking energy: -161.777 Base-Backbone interact. energy: 0.001 local terms energy: -198.184290 where: bonds (distance) C4'-P energy: -40.258 bonds (distance) P-C4' energy: -30.660 flat angles C4'-P-C4' energy: -52.745 flat angles P-C4'-P energy: -30.007 tors. eta vs tors. theta energy: -44.514 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -535.788326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.788326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.121745 (E_RNA) where: Base-Base interactions energy: -333.083 where: short stacking energy: -158.099 Base-Backbone interact. energy: -0.738 local terms energy: -202.300710 where: bonds (distance) C4'-P energy: -38.840 bonds (distance) P-C4' energy: -50.030 flat angles C4'-P-C4' energy: -35.953 flat angles P-C4'-P energy: -34.003 tors. eta vs tors. theta energy: -43.476 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -520.058669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.058669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.580652 (E_RNA) where: Base-Base interactions energy: -329.413 where: short stacking energy: -162.686 Base-Backbone interact. energy: 0.175 local terms energy: -192.343126 where: bonds (distance) C4'-P energy: -47.754 bonds (distance) P-C4' energy: -42.948 flat angles C4'-P-C4' energy: -44.241 flat angles P-C4'-P energy: -28.076 tors. eta vs tors. theta energy: -29.324 Dist. restrs. and SS energy: 1.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -490.704234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.704234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.038335 (E_RNA) where: Base-Base interactions energy: -306.578 where: short stacking energy: -135.239 Base-Backbone interact. energy: -0.084 local terms energy: -184.376763 where: bonds (distance) C4'-P energy: -42.000 bonds (distance) P-C4' energy: -40.426 flat angles C4'-P-C4' energy: -39.546 flat angles P-C4'-P energy: -28.596 tors. eta vs tors. theta energy: -33.809 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -472.239128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.239128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.464540 (E_RNA) where: Base-Base interactions energy: -290.480 where: short stacking energy: -130.988 Base-Backbone interact. energy: -0.443 local terms energy: -181.541579 where: bonds (distance) C4'-P energy: -37.066 bonds (distance) P-C4' energy: -44.684 flat angles C4'-P-C4' energy: -38.885 flat angles P-C4'-P energy: -28.119 tors. eta vs tors. theta energy: -32.788 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -462.723748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.723748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.100593 (E_RNA) where: Base-Base interactions energy: -295.168 where: short stacking energy: -155.195 Base-Backbone interact. energy: 1.173 local terms energy: -169.105739 where: bonds (distance) C4'-P energy: -39.319 bonds (distance) P-C4' energy: -28.242 flat angles C4'-P-C4' energy: -46.569 flat angles P-C4'-P energy: -15.128 tors. eta vs tors. theta energy: -39.848 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -410.823983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.823983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.225361 (E_RNA) where: Base-Base interactions energy: -227.229 where: short stacking energy: -90.080 Base-Backbone interact. energy: -1.874 local terms energy: -182.122078 where: bonds (distance) C4'-P energy: -42.877 bonds (distance) P-C4' energy: -47.339 flat angles C4'-P-C4' energy: -37.549 flat angles P-C4'-P energy: -32.191 tors. eta vs tors. theta energy: -22.166 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -745.465599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.465599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.635929 (E_RNA) where: Base-Base interactions energy: -500.097 where: short stacking energy: -221.164 Base-Backbone interact. energy: -1.792 local terms energy: -243.747052 where: bonds (distance) C4'-P energy: -42.219 bonds (distance) P-C4' energy: -45.986 flat angles C4'-P-C4' energy: -51.976 flat angles P-C4'-P energy: -33.344 tors. eta vs tors. theta energy: -70.223 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -638.588682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.588682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.875393 (E_RNA) where: Base-Base interactions energy: -411.496 where: short stacking energy: -200.186 Base-Backbone interact. energy: -0.161 local terms energy: -227.218394 where: bonds (distance) C4'-P energy: -48.244 bonds (distance) P-C4' energy: -38.839 flat angles C4'-P-C4' energy: -51.347 flat angles P-C4'-P energy: -33.541 tors. eta vs tors. theta energy: -55.247 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -586.859652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.859652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.259438 (E_RNA) where: Base-Base interactions energy: -368.393 where: short stacking energy: -180.376 Base-Backbone interact. energy: -2.110 local terms energy: -216.757081 where: bonds (distance) C4'-P energy: -38.367 bonds (distance) P-C4' energy: -46.401 flat angles C4'-P-C4' energy: -43.683 flat angles P-C4'-P energy: -37.350 tors. eta vs tors. theta energy: -50.955 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -578.759051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.759051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.213874 (E_RNA) where: Base-Base interactions energy: -365.885 where: short stacking energy: -175.655 Base-Backbone interact. energy: -0.226 local terms energy: -213.102358 where: bonds (distance) C4'-P energy: -42.318 bonds (distance) P-C4' energy: -44.516 flat angles C4'-P-C4' energy: -47.190 flat angles P-C4'-P energy: -30.681 tors. eta vs tors. theta energy: -48.396 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -534.016272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.016272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.910200 (E_RNA) where: Base-Base interactions energy: -341.597 where: short stacking energy: -173.029 Base-Backbone interact. energy: -2.487 local terms energy: -190.825394 where: bonds (distance) C4'-P energy: -37.295 bonds (distance) P-C4' energy: -42.242 flat angles C4'-P-C4' energy: -46.779 flat angles P-C4'-P energy: -27.996 tors. eta vs tors. theta energy: -36.515 Dist. restrs. and SS energy: 0.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -482.876728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.876728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.736712 (E_RNA) where: Base-Base interactions energy: -291.266 where: short stacking energy: -152.187 Base-Backbone interact. energy: -1.816 local terms energy: -190.654802 where: bonds (distance) C4'-P energy: -43.024 bonds (distance) P-C4' energy: -42.569 flat angles C4'-P-C4' energy: -46.644 flat angles P-C4'-P energy: -19.582 tors. eta vs tors. theta energy: -38.836 Dist. restrs. and SS energy: 0.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -488.708937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.708937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.866687 (E_RNA) where: Base-Base interactions energy: -319.511 where: short stacking energy: -148.109 Base-Backbone interact. energy: -0.358 local terms energy: -168.997770 where: bonds (distance) C4'-P energy: -33.311 bonds (distance) P-C4' energy: -40.074 flat angles C4'-P-C4' energy: -40.640 flat angles P-C4'-P energy: -22.012 tors. eta vs tors. theta energy: -32.962 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -461.161930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.161930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.372940 (E_RNA) where: Base-Base interactions energy: -279.854 where: short stacking energy: -145.000 Base-Backbone interact. energy: 1.013 local terms energy: -182.531327 where: bonds (distance) C4'-P energy: -46.771 bonds (distance) P-C4' energy: -47.050 flat angles C4'-P-C4' energy: -40.281 flat angles P-C4'-P energy: -13.008 tors. eta vs tors. theta energy: -35.422 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -470.658530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.658530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.232493 (E_RNA) where: Base-Base interactions energy: -300.989 where: short stacking energy: -143.169 Base-Backbone interact. energy: -1.476 local terms energy: -169.768047 where: bonds (distance) C4'-P energy: -38.589 bonds (distance) P-C4' energy: -37.315 flat angles C4'-P-C4' energy: -33.759 flat angles P-C4'-P energy: -27.752 tors. eta vs tors. theta energy: -32.354 Dist. restrs. and SS energy: 1.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -412.246540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.246540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.010497 (E_RNA) where: Base-Base interactions energy: -263.522 where: short stacking energy: -116.327 Base-Backbone interact. energy: -0.113 local terms energy: -149.376033 where: bonds (distance) C4'-P energy: -25.369 bonds (distance) P-C4' energy: -45.250 flat angles C4'-P-C4' energy: -37.263 flat angles P-C4'-P energy: -25.297 tors. eta vs tors. theta energy: -16.197 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -739.967406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.967406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.498783 (E_RNA) where: Base-Base interactions energy: -491.073 where: short stacking energy: -225.075 Base-Backbone interact. energy: -3.188 local terms energy: -246.238496 where: bonds (distance) C4'-P energy: -44.503 bonds (distance) P-C4' energy: -47.508 flat angles C4'-P-C4' energy: -51.727 flat angles P-C4'-P energy: -36.709 tors. eta vs tors. theta energy: -65.791 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -639.352381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.352381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.740758 (E_RNA) where: Base-Base interactions energy: -402.729 where: short stacking energy: -199.535 Base-Backbone interact. energy: -0.295 local terms energy: -236.716793 where: bonds (distance) C4'-P energy: -51.286 bonds (distance) P-C4' energy: -45.296 flat angles C4'-P-C4' energy: -52.980 flat angles P-C4'-P energy: -31.305 tors. eta vs tors. theta energy: -55.850 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -590.941183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.941183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.499864 (E_RNA) where: Base-Base interactions energy: -369.363 where: short stacking energy: -173.628 Base-Backbone interact. energy: -2.463 local terms energy: -219.673819 where: bonds (distance) C4'-P energy: -46.475 bonds (distance) P-C4' energy: -46.102 flat angles C4'-P-C4' energy: -52.226 flat angles P-C4'-P energy: -33.060 tors. eta vs tors. theta energy: -41.811 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -568.247442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.247442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.424651 (E_RNA) where: Base-Base interactions energy: -344.962 where: short stacking energy: -170.837 Base-Backbone interact. energy: -1.172 local terms energy: -222.290616 where: bonds (distance) C4'-P energy: -44.908 bonds (distance) P-C4' energy: -49.307 flat angles C4'-P-C4' energy: -45.691 flat angles P-C4'-P energy: -31.252 tors. eta vs tors. theta energy: -51.133 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -533.776257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.776257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.381877 (E_RNA) where: Base-Base interactions energy: -311.550 where: short stacking energy: -153.151 Base-Backbone interact. energy: -0.427 local terms energy: -222.405040 where: bonds (distance) C4'-P energy: -50.300 bonds (distance) P-C4' energy: -49.010 flat angles C4'-P-C4' energy: -46.381 flat angles P-C4'-P energy: -31.898 tors. eta vs tors. theta energy: -44.816 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -520.319815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.319815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.391194 (E_RNA) where: Base-Base interactions energy: -323.023 where: short stacking energy: -159.130 Base-Backbone interact. energy: -2.276 local terms energy: -195.092068 where: bonds (distance) C4'-P energy: -47.936 bonds (distance) P-C4' energy: -46.078 flat angles C4'-P-C4' energy: -47.259 flat angles P-C4'-P energy: -20.374 tors. eta vs tors. theta energy: -33.445 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -488.662544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.662544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.245436 (E_RNA) where: Base-Base interactions energy: -297.284 where: short stacking energy: -146.141 Base-Backbone interact. energy: -0.101 local terms energy: -191.860500 where: bonds (distance) C4'-P energy: -47.831 bonds (distance) P-C4' energy: -45.248 flat angles C4'-P-C4' energy: -46.980 flat angles P-C4'-P energy: -28.515 tors. eta vs tors. theta energy: -23.286 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -461.606951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.606951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.077982 (E_RNA) where: Base-Base interactions energy: -282.922 where: short stacking energy: -141.278 Base-Backbone interact. energy: -0.819 local terms energy: -178.337885 where: bonds (distance) C4'-P energy: -38.220 bonds (distance) P-C4' energy: -41.125 flat angles C4'-P-C4' energy: -42.375 flat angles P-C4'-P energy: -21.854 tors. eta vs tors. theta energy: -34.764 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -462.186896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.186896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.935258 (E_RNA) where: Base-Base interactions energy: -278.687 where: short stacking energy: -130.677 Base-Backbone interact. energy: -0.966 local terms energy: -183.281875 where: bonds (distance) C4'-P energy: -40.647 bonds (distance) P-C4' energy: -51.210 flat angles C4'-P-C4' energy: -32.265 flat angles P-C4'-P energy: -28.588 tors. eta vs tors. theta energy: -30.571 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -435.573938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.573938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.296302 (E_RNA) where: Base-Base interactions energy: -251.733 where: short stacking energy: -124.785 Base-Backbone interact. energy: 0.472 local terms energy: -185.035242 where: bonds (distance) C4'-P energy: -41.170 bonds (distance) P-C4' energy: -43.590 flat angles C4'-P-C4' energy: -39.155 flat angles P-C4'-P energy: -28.727 tors. eta vs tors. theta energy: -32.393 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -761.676997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.676997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.215092 (E_RNA) where: Base-Base interactions energy: -514.654 where: short stacking energy: -234.474 Base-Backbone interact. energy: -3.326 local terms energy: -244.235280 where: bonds (distance) C4'-P energy: -44.349 bonds (distance) P-C4' energy: -45.506 flat angles C4'-P-C4' energy: -50.144 flat angles P-C4'-P energy: -36.590 tors. eta vs tors. theta energy: -67.647 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -627.800120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.800120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.067939 (E_RNA) where: Base-Base interactions energy: -404.578 where: short stacking energy: -195.713 Base-Backbone interact. energy: -2.208 local terms energy: -222.281875 where: bonds (distance) C4'-P energy: -42.034 bonds (distance) P-C4' energy: -50.816 flat angles C4'-P-C4' energy: -51.941 flat angles P-C4'-P energy: -25.399 tors. eta vs tors. theta energy: -52.092 Dist. restrs. and SS energy: 1.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -614.603212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.603212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.886490 (E_RNA) where: Base-Base interactions energy: -400.736 where: short stacking energy: -180.573 Base-Backbone interact. energy: -0.276 local terms energy: -213.874602 where: bonds (distance) C4'-P energy: -39.372 bonds (distance) P-C4' energy: -46.184 flat angles C4'-P-C4' energy: -42.443 flat angles P-C4'-P energy: -28.776 tors. eta vs tors. theta energy: -57.100 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -561.581100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.581100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.010429 (E_RNA) where: Base-Base interactions energy: -361.865 where: short stacking energy: -170.694 Base-Backbone interact. energy: -1.284 local terms energy: -198.861197 where: bonds (distance) C4'-P energy: -26.222 bonds (distance) P-C4' energy: -43.120 flat angles C4'-P-C4' energy: -51.050 flat angles P-C4'-P energy: -31.268 tors. eta vs tors. theta energy: -47.201 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -508.303063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.303063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.361965 (E_RNA) where: Base-Base interactions energy: -317.236 where: short stacking energy: -169.062 Base-Backbone interact. energy: 0.420 local terms energy: -192.545668 where: bonds (distance) C4'-P energy: -41.274 bonds (distance) P-C4' energy: -45.826 flat angles C4'-P-C4' energy: -45.848 flat angles P-C4'-P energy: -26.843 tors. eta vs tors. theta energy: -32.755 Dist. restrs. and SS energy: 1.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -495.948114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.948114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.165204 (E_RNA) where: Base-Base interactions energy: -316.396 where: short stacking energy: -135.012 Base-Backbone interact. energy: -0.112 local terms energy: -181.657965 where: bonds (distance) C4'-P energy: -45.375 bonds (distance) P-C4' energy: -48.272 flat angles C4'-P-C4' energy: -36.049 flat angles P-C4'-P energy: -22.206 tors. eta vs tors. theta energy: -29.755 Dist. restrs. and SS energy: 2.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -475.816117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.816117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.726638 (E_RNA) where: Base-Base interactions energy: -286.092 where: short stacking energy: -141.338 Base-Backbone interact. energy: -1.008 local terms energy: -190.626637 where: bonds (distance) C4'-P energy: -38.933 bonds (distance) P-C4' energy: -39.754 flat angles C4'-P-C4' energy: -44.280 flat angles P-C4'-P energy: -31.113 tors. eta vs tors. theta energy: -36.546 Dist. restrs. and SS energy: 1.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -465.847238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.847238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.895611 (E_RNA) where: Base-Base interactions energy: -275.377 where: short stacking energy: -138.394 Base-Backbone interact. energy: 0.004 local terms energy: -191.522008 where: bonds (distance) C4'-P energy: -38.237 bonds (distance) P-C4' energy: -46.641 flat angles C4'-P-C4' energy: -41.958 flat angles P-C4'-P energy: -36.724 tors. eta vs tors. theta energy: -27.962 Dist. restrs. and SS energy: 1.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -423.266020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.266020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.251876 (E_RNA) where: Base-Base interactions energy: -264.636 where: short stacking energy: -124.319 Base-Backbone interact. energy: -1.009 local terms energy: -158.606817 where: bonds (distance) C4'-P energy: -36.290 bonds (distance) P-C4' energy: -39.615 flat angles C4'-P-C4' energy: -36.248 flat angles P-C4'-P energy: -24.339 tors. eta vs tors. theta energy: -22.115 Dist. restrs. and SS energy: 0.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -442.073254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.073254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.503135 (E_RNA) where: Base-Base interactions energy: -260.275 where: short stacking energy: -118.429 Base-Backbone interact. energy: -1.223 local terms energy: -181.005483 where: bonds (distance) C4'-P energy: -42.500 bonds (distance) P-C4' energy: -42.085 flat angles C4'-P-C4' energy: -42.847 flat angles P-C4'-P energy: -29.265 tors. eta vs tors. theta energy: -24.308 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -752.688847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.688847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.045301 (E_RNA) where: Base-Base interactions energy: -503.018 where: short stacking energy: -214.125 Base-Backbone interact. energy: -2.386 local terms energy: -247.641383 where: bonds (distance) C4'-P energy: -48.837 bonds (distance) P-C4' energy: -41.036 flat angles C4'-P-C4' energy: -48.060 flat angles P-C4'-P energy: -37.089 tors. eta vs tors. theta energy: -72.620 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -628.399258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.399258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.757699 (E_RNA) where: Base-Base interactions energy: -407.307 where: short stacking energy: -189.455 Base-Backbone interact. energy: -0.218 local terms energy: -221.232618 where: bonds (distance) C4'-P energy: -47.403 bonds (distance) P-C4' energy: -42.617 flat angles C4'-P-C4' energy: -48.517 flat angles P-C4'-P energy: -30.820 tors. eta vs tors. theta energy: -51.876 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -638.215277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.215277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.179131 (E_RNA) where: Base-Base interactions energy: -402.501 where: short stacking energy: -188.496 Base-Backbone interact. energy: -0.704 local terms energy: -235.974078 where: bonds (distance) C4'-P energy: -46.641 bonds (distance) P-C4' energy: -50.606 flat angles C4'-P-C4' energy: -44.528 flat angles P-C4'-P energy: -34.096 tors. eta vs tors. theta energy: -60.103 Dist. restrs. and SS energy: 0.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -552.762990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.762990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.814721 (E_RNA) where: Base-Base interactions energy: -348.850 where: short stacking energy: -175.305 Base-Backbone interact. energy: -0.044 local terms energy: -203.920806 where: bonds (distance) C4'-P energy: -37.407 bonds (distance) P-C4' energy: -44.790 flat angles C4'-P-C4' energy: -44.645 flat angles P-C4'-P energy: -31.016 tors. eta vs tors. theta energy: -46.062 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -538.127896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.127896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.490369 (E_RNA) where: Base-Base interactions energy: -340.188 where: short stacking energy: -169.353 Base-Backbone interact. energy: -1.452 local terms energy: -196.850456 where: bonds (distance) C4'-P energy: -48.317 bonds (distance) P-C4' energy: -46.596 flat angles C4'-P-C4' energy: -48.979 flat angles P-C4'-P energy: -10.344 tors. eta vs tors. theta energy: -42.614 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -511.381761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.381761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.463612 (E_RNA) where: Base-Base interactions energy: -322.074 where: short stacking energy: -152.579 Base-Backbone interact. energy: 2.192 local terms energy: -192.581537 where: bonds (distance) C4'-P energy: -37.341 bonds (distance) P-C4' energy: -46.191 flat angles C4'-P-C4' energy: -39.586 flat angles P-C4'-P energy: -32.602 tors. eta vs tors. theta energy: -36.861 Dist. restrs. and SS energy: 1.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -496.096165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.096165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.489222 (E_RNA) where: Base-Base interactions energy: -307.871 where: short stacking energy: -158.489 Base-Backbone interact. energy: -0.029 local terms energy: -188.589375 where: bonds (distance) C4'-P energy: -47.723 bonds (distance) P-C4' energy: -41.190 flat angles C4'-P-C4' energy: -36.331 flat angles P-C4'-P energy: -30.867 tors. eta vs tors. theta energy: -32.479 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -462.119024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.119024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.399055 (E_RNA) where: Base-Base interactions energy: -273.588 where: short stacking energy: -128.673 Base-Backbone interact. energy: -1.342 local terms energy: -187.468994 where: bonds (distance) C4'-P energy: -36.102 bonds (distance) P-C4' energy: -40.200 flat angles C4'-P-C4' energy: -42.973 flat angles P-C4'-P energy: -40.064 tors. eta vs tors. theta energy: -28.130 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -420.334511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.334511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.924573 (E_RNA) where: Base-Base interactions energy: -261.646 where: short stacking energy: -116.016 Base-Backbone interact. energy: -0.796 local terms energy: -158.482501 where: bonds (distance) C4'-P energy: -37.659 bonds (distance) P-C4' energy: -43.000 flat angles C4'-P-C4' energy: -37.207 flat angles P-C4'-P energy: -20.355 tors. eta vs tors. theta energy: -20.261 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -423.852008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.852008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.066617 (E_RNA) where: Base-Base interactions energy: -283.474 where: short stacking energy: -125.939 Base-Backbone interact. energy: -1.428 local terms energy: -139.164528 where: bonds (distance) C4'-P energy: -30.070 bonds (distance) P-C4' energy: -37.798 flat angles C4'-P-C4' energy: -39.794 flat angles P-C4'-P energy: -15.331 tors. eta vs tors. theta energy: -16.172 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -754.145755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.145755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.271865 (E_RNA) where: Base-Base interactions energy: -504.057 where: short stacking energy: -216.111 Base-Backbone interact. energy: -2.541 local terms energy: -249.673755 where: bonds (distance) C4'-P energy: -47.074 bonds (distance) P-C4' energy: -51.402 flat angles C4'-P-C4' energy: -52.362 flat angles P-C4'-P energy: -35.103 tors. eta vs tors. theta energy: -63.733 Dist. restrs. and SS energy: 2.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -655.344890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.344890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.587476 (E_RNA) where: Base-Base interactions energy: -420.100 where: short stacking energy: -184.778 Base-Backbone interact. energy: -2.260 local terms energy: -234.227502 where: bonds (distance) C4'-P energy: -46.324 bonds (distance) P-C4' energy: -49.549 flat angles C4'-P-C4' energy: -54.629 flat angles P-C4'-P energy: -28.963 tors. eta vs tors. theta energy: -54.762 Dist. restrs. and SS energy: 1.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -614.608537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.608537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.431733 (E_RNA) where: Base-Base interactions energy: -398.146 where: short stacking energy: -184.078 Base-Backbone interact. energy: 0.652 local terms energy: -217.937274 where: bonds (distance) C4'-P energy: -44.700 bonds (distance) P-C4' energy: -43.010 flat angles C4'-P-C4' energy: -47.677 flat angles P-C4'-P energy: -31.209 tors. eta vs tors. theta energy: -51.341 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -556.375790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.375790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.901457 (E_RNA) where: Base-Base interactions energy: -343.842 where: short stacking energy: -181.995 Base-Backbone interact. energy: 0.130 local terms energy: -213.189927 where: bonds (distance) C4'-P energy: -41.150 bonds (distance) P-C4' energy: -44.334 flat angles C4'-P-C4' energy: -51.593 flat angles P-C4'-P energy: -30.295 tors. eta vs tors. theta energy: -45.817 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -507.147438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.147438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.789401 (E_RNA) where: Base-Base interactions energy: -307.539 where: short stacking energy: -141.470 Base-Backbone interact. energy: -0.352 local terms energy: -199.898655 where: bonds (distance) C4'-P energy: -43.500 bonds (distance) P-C4' energy: -46.128 flat angles C4'-P-C4' energy: -42.467 flat angles P-C4'-P energy: -28.940 tors. eta vs tors. theta energy: -38.863 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -526.546714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.546714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.387477 (E_RNA) where: Base-Base interactions energy: -333.606 where: short stacking energy: -159.479 Base-Backbone interact. energy: 0.490 local terms energy: -194.271130 where: bonds (distance) C4'-P energy: -38.168 bonds (distance) P-C4' energy: -46.837 flat angles C4'-P-C4' energy: -38.847 flat angles P-C4'-P energy: -24.153 tors. eta vs tors. theta energy: -46.266 Dist. restrs. and SS energy: 0.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -485.028319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.028319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.453057 (E_RNA) where: Base-Base interactions energy: -299.338 where: short stacking energy: -145.215 Base-Backbone interact. energy: -0.865 local terms energy: -185.249909 where: bonds (distance) C4'-P energy: -41.657 bonds (distance) P-C4' energy: -42.644 flat angles C4'-P-C4' energy: -45.113 flat angles P-C4'-P energy: -24.792 tors. eta vs tors. theta energy: -31.044 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -486.179687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.179687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.712675 (E_RNA) where: Base-Base interactions energy: -311.059 where: short stacking energy: -146.290 Base-Backbone interact. energy: -0.611 local terms energy: -176.042191 where: bonds (distance) C4'-P energy: -38.869 bonds (distance) P-C4' energy: -39.119 flat angles C4'-P-C4' energy: -36.259 flat angles P-C4'-P energy: -25.700 tors. eta vs tors. theta energy: -36.096 Dist. restrs. and SS energy: 1.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -442.541730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.541730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.920640 (E_RNA) where: Base-Base interactions energy: -271.952 where: short stacking energy: -122.924 Base-Backbone interact. energy: -1.702 local terms energy: -171.266509 where: bonds (distance) C4'-P energy: -37.034 bonds (distance) P-C4' energy: -42.884 flat angles C4'-P-C4' energy: -31.857 flat angles P-C4'-P energy: -38.428 tors. eta vs tors. theta energy: -21.063 Dist. restrs. and SS energy: 2.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -398.407923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.407923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.224431 (E_RNA) where: Base-Base interactions energy: -253.508 where: short stacking energy: -124.389 Base-Backbone interact. energy: 1.329 local terms energy: -147.045946 where: bonds (distance) C4'-P energy: -27.550 bonds (distance) P-C4' energy: -31.702 flat angles C4'-P-C4' energy: -33.835 flat angles P-C4'-P energy: -33.830 tors. eta vs tors. theta energy: -20.129 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -740.051702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.051702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.072341 (E_RNA) where: Base-Base interactions energy: -492.598 where: short stacking energy: -223.025 Base-Backbone interact. energy: -1.987 local terms energy: -246.486783 where: bonds (distance) C4'-P energy: -47.406 bonds (distance) P-C4' energy: -50.895 flat angles C4'-P-C4' energy: -50.924 flat angles P-C4'-P energy: -37.376 tors. eta vs tors. theta energy: -59.885 Dist. restrs. and SS energy: 1.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -639.572417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.572417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.900074 (E_RNA) where: Base-Base interactions energy: -399.235 where: short stacking energy: -197.671 Base-Backbone interact. energy: 0.554 local terms energy: -241.219806 where: bonds (distance) C4'-P energy: -49.139 bonds (distance) P-C4' energy: -41.741 flat angles C4'-P-C4' energy: -50.245 flat angles P-C4'-P energy: -35.835 tors. eta vs tors. theta energy: -64.261 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -614.429253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.429253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.600488 (E_RNA) where: Base-Base interactions energy: -393.859 where: short stacking energy: -191.483 Base-Backbone interact. energy: 1.171 local terms energy: -221.912478 where: bonds (distance) C4'-P energy: -47.454 bonds (distance) P-C4' energy: -46.766 flat angles C4'-P-C4' energy: -49.768 flat angles P-C4'-P energy: -26.694 tors. eta vs tors. theta energy: -51.231 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -546.766868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.766868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.039340 (E_RNA) where: Base-Base interactions energy: -355.562 where: short stacking energy: -167.373 Base-Backbone interact. energy: 0.416 local terms energy: -191.893446 where: bonds (distance) C4'-P energy: -41.552 bonds (distance) P-C4' energy: -45.950 flat angles C4'-P-C4' energy: -42.857 flat angles P-C4'-P energy: -22.666 tors. eta vs tors. theta energy: -38.869 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -561.294469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.294469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.389937 (E_RNA) where: Base-Base interactions energy: -357.996 where: short stacking energy: -201.335 Base-Backbone interact. energy: 1.403 local terms energy: -204.797569 where: bonds (distance) C4'-P energy: -41.808 bonds (distance) P-C4' energy: -38.139 flat angles C4'-P-C4' energy: -45.591 flat angles P-C4'-P energy: -29.513 tors. eta vs tors. theta energy: -49.746 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -499.421750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.421750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.510190 (E_RNA) where: Base-Base interactions energy: -300.689 where: short stacking energy: -156.416 Base-Backbone interact. energy: -0.844 local terms energy: -197.976593 where: bonds (distance) C4'-P energy: -46.959 bonds (distance) P-C4' energy: -47.043 flat angles C4'-P-C4' energy: -40.366 flat angles P-C4'-P energy: -34.434 tors. eta vs tors. theta energy: -29.175 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -519.389833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.389833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.710257 (E_RNA) where: Base-Base interactions energy: -328.055 where: short stacking energy: -159.606 Base-Backbone interact. energy: -1.610 local terms energy: -190.044995 where: bonds (distance) C4'-P energy: -39.749 bonds (distance) P-C4' energy: -44.739 flat angles C4'-P-C4' energy: -39.992 flat angles P-C4'-P energy: -23.019 tors. eta vs tors. theta energy: -42.546 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -485.775640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.775640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.121777 (E_RNA) where: Base-Base interactions energy: -316.278 where: short stacking energy: -150.305 Base-Backbone interact. energy: -0.226 local terms energy: -169.617033 where: bonds (distance) C4'-P energy: -37.321 bonds (distance) P-C4' energy: -30.901 flat angles C4'-P-C4' energy: -33.404 flat angles P-C4'-P energy: -22.655 tors. eta vs tors. theta energy: -45.336 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -445.747165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.747165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.276574 (E_RNA) where: Base-Base interactions energy: -273.300 where: short stacking energy: -117.706 Base-Backbone interact. energy: -0.956 local terms energy: -173.020660 where: bonds (distance) C4'-P energy: -43.227 bonds (distance) P-C4' energy: -43.162 flat angles C4'-P-C4' energy: -33.145 flat angles P-C4'-P energy: -28.854 tors. eta vs tors. theta energy: -24.633 Dist. restrs. and SS energy: 1.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -421.779794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.779794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.918115 (E_RNA) where: Base-Base interactions energy: -279.530 where: short stacking energy: -124.626 Base-Backbone interact. energy: -0.862 local terms energy: -141.526507 where: bonds (distance) C4'-P energy: -34.656 bonds (distance) P-C4' energy: -39.630 flat angles C4'-P-C4' energy: -37.801 flat angles P-C4'-P energy: -11.723 tors. eta vs tors. theta energy: -17.717 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -746.833736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.833736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.217676 (E_RNA) where: Base-Base interactions energy: -512.140 where: short stacking energy: -218.194 Base-Backbone interact. energy: -2.537 local terms energy: -232.541079 where: bonds (distance) C4'-P energy: -43.201 bonds (distance) P-C4' energy: -38.880 flat angles C4'-P-C4' energy: -52.917 flat angles P-C4'-P energy: -34.570 tors. eta vs tors. theta energy: -62.973 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -631.146255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.146255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.218785 (E_RNA) where: Base-Base interactions energy: -401.947 where: short stacking energy: -185.186 Base-Backbone interact. energy: -0.354 local terms energy: -229.918608 where: bonds (distance) C4'-P energy: -34.355 bonds (distance) P-C4' energy: -48.896 flat angles C4'-P-C4' energy: -57.108 flat angles P-C4'-P energy: -34.183 tors. eta vs tors. theta energy: -55.377 Dist. restrs. and SS energy: 1.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -616.283819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.283819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.898886 (E_RNA) where: Base-Base interactions energy: -397.372 where: short stacking energy: -192.921 Base-Backbone interact. energy: -1.312 local terms energy: -218.214582 where: bonds (distance) C4'-P energy: -44.456 bonds (distance) P-C4' energy: -45.228 flat angles C4'-P-C4' energy: -42.658 flat angles P-C4'-P energy: -29.072 tors. eta vs tors. theta energy: -56.800 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -566.734563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.734563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.948869 (E_RNA) where: Base-Base interactions energy: -361.283 where: short stacking energy: -183.727 Base-Backbone interact. energy: -0.354 local terms energy: -205.311480 where: bonds (distance) C4'-P energy: -37.469 bonds (distance) P-C4' energy: -39.923 flat angles C4'-P-C4' energy: -47.432 flat angles P-C4'-P energy: -31.190 tors. eta vs tors. theta energy: -49.297 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -549.403962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.403962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.155441 (E_RNA) where: Base-Base interactions energy: -342.150 where: short stacking energy: -169.954 Base-Backbone interact. energy: 1.918 local terms energy: -209.923498 where: bonds (distance) C4'-P energy: -42.025 bonds (distance) P-C4' energy: -55.112 flat angles C4'-P-C4' energy: -50.054 flat angles P-C4'-P energy: -25.068 tors. eta vs tors. theta energy: -37.664 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -515.549883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.549883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.379263 (E_RNA) where: Base-Base interactions energy: -318.400 where: short stacking energy: -149.343 Base-Backbone interact. energy: -1.772 local terms energy: -196.207071 where: bonds (distance) C4'-P energy: -40.986 bonds (distance) P-C4' energy: -39.792 flat angles C4'-P-C4' energy: -47.622 flat angles P-C4'-P energy: -29.910 tors. eta vs tors. theta energy: -37.897 Dist. restrs. and SS energy: 0.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -498.820907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.820907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.137935 (E_RNA) where: Base-Base interactions energy: -316.617 where: short stacking energy: -144.223 Base-Backbone interact. energy: -0.381 local terms energy: -182.139883 where: bonds (distance) C4'-P energy: -45.580 bonds (distance) P-C4' energy: -39.614 flat angles C4'-P-C4' energy: -43.684 flat angles P-C4'-P energy: -24.150 tors. eta vs tors. theta energy: -29.111 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -459.348856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.348856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.921411 (E_RNA) where: Base-Base interactions energy: -285.224 where: short stacking energy: -130.321 Base-Backbone interact. energy: -0.941 local terms energy: -173.755901 where: bonds (distance) C4'-P energy: -37.290 bonds (distance) P-C4' energy: -36.918 flat angles C4'-P-C4' energy: -38.049 flat angles P-C4'-P energy: -27.206 tors. eta vs tors. theta energy: -34.293 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -452.491687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.491687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.917848 (E_RNA) where: Base-Base interactions energy: -291.339 where: short stacking energy: -135.563 Base-Backbone interact. energy: 0.861 local terms energy: -162.439800 where: bonds (distance) C4'-P energy: -30.692 bonds (distance) P-C4' energy: -39.490 flat angles C4'-P-C4' energy: -37.031 flat angles P-C4'-P energy: -27.559 tors. eta vs tors. theta energy: -27.668 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -444.791993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.791993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.246345 (E_RNA) where: Base-Base interactions energy: -281.550 where: short stacking energy: -124.771 Base-Backbone interact. energy: -0.302 local terms energy: -163.394855 where: bonds (distance) C4'-P energy: -43.303 bonds (distance) P-C4' energy: -35.384 flat angles C4'-P-C4' energy: -31.468 flat angles P-C4'-P energy: -24.516 tors. eta vs tors. theta energy: -28.724 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -741.237445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.237445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.791956 (E_RNA) where: Base-Base interactions energy: -503.719 where: short stacking energy: -209.910 Base-Backbone interact. energy: -3.911 local terms energy: -234.161974 where: bonds (distance) C4'-P energy: -45.418 bonds (distance) P-C4' energy: -45.611 flat angles C4'-P-C4' energy: -50.311 flat angles P-C4'-P energy: -32.807 tors. eta vs tors. theta energy: -60.015 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -632.081024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.081024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.734543 (E_RNA) where: Base-Base interactions energy: -414.265 where: short stacking energy: -196.715 Base-Backbone interact. energy: -1.651 local terms energy: -216.818715 where: bonds (distance) C4'-P energy: -40.746 bonds (distance) P-C4' energy: -44.998 flat angles C4'-P-C4' energy: -49.836 flat angles P-C4'-P energy: -22.502 tors. eta vs tors. theta energy: -58.736 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -633.573753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.573753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.210128 (E_RNA) where: Base-Base interactions energy: -413.275 where: short stacking energy: -186.127 Base-Backbone interact. energy: -1.487 local terms energy: -219.448313 where: bonds (distance) C4'-P energy: -41.509 bonds (distance) P-C4' energy: -47.721 flat angles C4'-P-C4' energy: -45.715 flat angles P-C4'-P energy: -33.688 tors. eta vs tors. theta energy: -50.816 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -564.053250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.053250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.284779 (E_RNA) where: Base-Base interactions energy: -353.665 where: short stacking energy: -183.004 Base-Backbone interact. energy: 0.022 local terms energy: -210.640989 where: bonds (distance) C4'-P energy: -40.559 bonds (distance) P-C4' energy: -45.579 flat angles C4'-P-C4' energy: -47.305 flat angles P-C4'-P energy: -36.459 tors. eta vs tors. theta energy: -40.740 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -528.111500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.111500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.524465 (E_RNA) where: Base-Base interactions energy: -324.914 where: short stacking energy: -154.255 Base-Backbone interact. energy: -0.872 local terms energy: -202.738424 where: bonds (distance) C4'-P energy: -41.980 bonds (distance) P-C4' energy: -43.511 flat angles C4'-P-C4' energy: -49.127 flat angles P-C4'-P energy: -29.530 tors. eta vs tors. theta energy: -38.590 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -517.684014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.684014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.191861 (E_RNA) where: Base-Base interactions energy: -314.438 where: short stacking energy: -146.167 Base-Backbone interact. energy: -0.354 local terms energy: -203.399334 where: bonds (distance) C4'-P energy: -42.407 bonds (distance) P-C4' energy: -44.916 flat angles C4'-P-C4' energy: -44.462 flat angles P-C4'-P energy: -32.320 tors. eta vs tors. theta energy: -39.295 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -490.194068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.194068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.346915 (E_RNA) where: Base-Base interactions energy: -303.698 where: short stacking energy: -143.128 Base-Backbone interact. energy: 0.778 local terms energy: -187.427365 where: bonds (distance) C4'-P energy: -39.671 bonds (distance) P-C4' energy: -42.544 flat angles C4'-P-C4' energy: -41.367 flat angles P-C4'-P energy: -30.153 tors. eta vs tors. theta energy: -33.693 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -466.878504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.878504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.853742 (E_RNA) where: Base-Base interactions energy: -293.002 where: short stacking energy: -138.481 Base-Backbone interact. energy: -0.329 local terms energy: -175.522146 where: bonds (distance) C4'-P energy: -30.241 bonds (distance) P-C4' energy: -44.990 flat angles C4'-P-C4' energy: -40.714 flat angles P-C4'-P energy: -24.075 tors. eta vs tors. theta energy: -35.502 Dist. restrs. and SS energy: 1.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -432.747586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.747586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.982610 (E_RNA) where: Base-Base interactions energy: -263.590 where: short stacking energy: -121.528 Base-Backbone interact. energy: -1.341 local terms energy: -168.051655 where: bonds (distance) C4'-P energy: -40.086 bonds (distance) P-C4' energy: -45.448 flat angles C4'-P-C4' energy: -36.021 flat angles P-C4'-P energy: -30.207 tors. eta vs tors. theta energy: -16.289 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -430.229002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.229002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.023644 (E_RNA) where: Base-Base interactions energy: -268.392 where: short stacking energy: -127.024 Base-Backbone interact. energy: -0.037 local terms energy: -162.594429 where: bonds (distance) C4'-P energy: -31.250 bonds (distance) P-C4' energy: -29.210 flat angles C4'-P-C4' energy: -45.795 flat angles P-C4'-P energy: -28.390 tors. eta vs tors. theta energy: -27.949 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -755.445426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.445426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.761530 (E_RNA) where: Base-Base interactions energy: -489.939 where: short stacking energy: -226.008 Base-Backbone interact. energy: -1.309 local terms energy: -264.512812 where: bonds (distance) C4'-P energy: -47.177 bonds (distance) P-C4' energy: -49.102 flat angles C4'-P-C4' energy: -56.345 flat angles P-C4'-P energy: -40.368 tors. eta vs tors. theta energy: -71.521 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -651.745953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.745953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.116667 (E_RNA) where: Base-Base interactions energy: -425.088 where: short stacking energy: -192.934 Base-Backbone interact. energy: -1.177 local terms energy: -225.851538 where: bonds (distance) C4'-P energy: -45.348 bonds (distance) P-C4' energy: -46.199 flat angles C4'-P-C4' energy: -49.681 flat angles P-C4'-P energy: -36.240 tors. eta vs tors. theta energy: -48.384 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -625.777146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.777146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.975910 (E_RNA) where: Base-Base interactions energy: -408.912 where: short stacking energy: -195.004 Base-Backbone interact. energy: -1.689 local terms energy: -215.374486 where: bonds (distance) C4'-P energy: -42.137 bonds (distance) P-C4' energy: -43.144 flat angles C4'-P-C4' energy: -52.067 flat angles P-C4'-P energy: -27.015 tors. eta vs tors. theta energy: -51.011 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -566.148786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.148786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.439898 (E_RNA) where: Base-Base interactions energy: -345.344 where: short stacking energy: -179.788 Base-Backbone interact. energy: -0.860 local terms energy: -220.236188 where: bonds (distance) C4'-P energy: -46.544 bonds (distance) P-C4' energy: -45.010 flat angles C4'-P-C4' energy: -45.288 flat angles P-C4'-P energy: -27.543 tors. eta vs tors. theta energy: -55.851 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -534.473583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.473583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.017505 (E_RNA) where: Base-Base interactions energy: -351.300 where: short stacking energy: -167.577 Base-Backbone interact. energy: -0.552 local terms energy: -183.165593 where: bonds (distance) C4'-P energy: -35.232 bonds (distance) P-C4' energy: -41.014 flat angles C4'-P-C4' energy: -39.167 flat angles P-C4'-P energy: -23.760 tors. eta vs tors. theta energy: -43.994 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -517.264780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.264780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.606221 (E_RNA) where: Base-Base interactions energy: -330.071 where: short stacking energy: -154.900 Base-Backbone interact. energy: -0.723 local terms energy: -186.812454 where: bonds (distance) C4'-P energy: -35.607 bonds (distance) P-C4' energy: -49.934 flat angles C4'-P-C4' energy: -40.076 flat angles P-C4'-P energy: -29.804 tors. eta vs tors. theta energy: -31.391 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -481.747541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.747541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.137588 (E_RNA) where: Base-Base interactions energy: -302.940 where: short stacking energy: -146.862 Base-Backbone interact. energy: 1.910 local terms energy: -181.106754 where: bonds (distance) C4'-P energy: -38.530 bonds (distance) P-C4' energy: -33.047 flat angles C4'-P-C4' energy: -49.638 flat angles P-C4'-P energy: -22.236 tors. eta vs tors. theta energy: -37.655 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -467.754892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.754892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.625613 (E_RNA) where: Base-Base interactions energy: -301.000 where: short stacking energy: -125.783 Base-Backbone interact. energy: 1.166 local terms energy: -168.792115 where: bonds (distance) C4'-P energy: -33.363 bonds (distance) P-C4' energy: -35.984 flat angles C4'-P-C4' energy: -41.364 flat angles P-C4'-P energy: -23.950 tors. eta vs tors. theta energy: -34.132 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -436.048952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.048952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.665842 (E_RNA) where: Base-Base interactions energy: -268.965 where: short stacking energy: -126.015 Base-Backbone interact. energy: 2.520 local terms energy: -170.220799 where: bonds (distance) C4'-P energy: -41.627 bonds (distance) P-C4' energy: -42.030 flat angles C4'-P-C4' energy: -34.863 flat angles P-C4'-P energy: -20.737 tors. eta vs tors. theta energy: -30.963 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -439.071765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.071765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.536091 (E_RNA) where: Base-Base interactions energy: -272.636 where: short stacking energy: -126.805 Base-Backbone interact. energy: 2.994 local terms energy: -169.893890 where: bonds (distance) C4'-P energy: -39.027 bonds (distance) P-C4' energy: -46.528 flat angles C4'-P-C4' energy: -33.906 flat angles P-C4'-P energy: -27.877 tors. eta vs tors. theta energy: -22.555 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -743.523525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.523525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.712036 (E_RNA) where: Base-Base interactions energy: -489.356 where: short stacking energy: -212.933 Base-Backbone interact. energy: -1.352 local terms energy: -253.003994 where: bonds (distance) C4'-P energy: -43.821 bonds (distance) P-C4' energy: -51.242 flat angles C4'-P-C4' energy: -51.584 flat angles P-C4'-P energy: -43.255 tors. eta vs tors. theta energy: -63.101 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -639.573560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.573560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.679745 (E_RNA) where: Base-Base interactions energy: -419.545 where: short stacking energy: -203.566 Base-Backbone interact. energy: 0.249 local terms energy: -220.383619 where: bonds (distance) C4'-P energy: -42.647 bonds (distance) P-C4' energy: -51.015 flat angles C4'-P-C4' energy: -44.561 flat angles P-C4'-P energy: -30.042 tors. eta vs tors. theta energy: -52.118 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -620.407618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.407618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.557649 (E_RNA) where: Base-Base interactions energy: -410.450 where: short stacking energy: -186.923 Base-Backbone interact. energy: -1.198 local terms energy: -208.910317 where: bonds (distance) C4'-P energy: -37.793 bonds (distance) P-C4' energy: -50.459 flat angles C4'-P-C4' energy: -39.758 flat angles P-C4'-P energy: -36.324 tors. eta vs tors. theta energy: -44.577 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -569.046147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.046147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.401820 (E_RNA) where: Base-Base interactions energy: -365.367 where: short stacking energy: -185.450 Base-Backbone interact. energy: -0.452 local terms energy: -203.582728 where: bonds (distance) C4'-P energy: -40.143 bonds (distance) P-C4' energy: -42.203 flat angles C4'-P-C4' energy: -42.236 flat angles P-C4'-P energy: -31.821 tors. eta vs tors. theta energy: -47.179 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -540.141114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.141114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.257353 (E_RNA) where: Base-Base interactions energy: -338.687 where: short stacking energy: -176.084 Base-Backbone interact. energy: -0.388 local terms energy: -201.182544 where: bonds (distance) C4'-P energy: -42.346 bonds (distance) P-C4' energy: -41.595 flat angles C4'-P-C4' energy: -40.239 flat angles P-C4'-P energy: -25.907 tors. eta vs tors. theta energy: -51.095 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -532.787170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.787170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.539358 (E_RNA) where: Base-Base interactions energy: -312.735 where: short stacking energy: -153.574 Base-Backbone interact. energy: 0.181 local terms energy: -220.985829 where: bonds (distance) C4'-P energy: -54.463 bonds (distance) P-C4' energy: -39.089 flat angles C4'-P-C4' energy: -44.831 flat angles P-C4'-P energy: -37.609 tors. eta vs tors. theta energy: -44.993 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -524.380679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.380679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.552054 (E_RNA) where: Base-Base interactions energy: -315.666 where: short stacking energy: -150.209 Base-Backbone interact. energy: -1.142 local terms energy: -207.744051 where: bonds (distance) C4'-P energy: -46.375 bonds (distance) P-C4' energy: -44.306 flat angles C4'-P-C4' energy: -42.946 flat angles P-C4'-P energy: -34.883 tors. eta vs tors. theta energy: -39.234 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -476.533246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.533246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.707546 (E_RNA) where: Base-Base interactions energy: -290.736 where: short stacking energy: -148.663 Base-Backbone interact. energy: 0.451 local terms energy: -186.422365 where: bonds (distance) C4'-P energy: -42.532 bonds (distance) P-C4' energy: -38.298 flat angles C4'-P-C4' energy: -42.699 flat angles P-C4'-P energy: -25.993 tors. eta vs tors. theta energy: -36.901 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -444.451094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.451094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.586456 (E_RNA) where: Base-Base interactions energy: -289.108 where: short stacking energy: -135.862 Base-Backbone interact. energy: 2.557 local terms energy: -158.035167 where: bonds (distance) C4'-P energy: -38.393 bonds (distance) P-C4' energy: -37.231 flat angles C4'-P-C4' energy: -37.705 flat angles P-C4'-P energy: -19.433 tors. eta vs tors. theta energy: -25.272 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -442.969989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.969989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.403927 (E_RNA) where: Base-Base interactions energy: -273.700 where: short stacking energy: -120.742 Base-Backbone interact. energy: 0.179 local terms energy: -169.883593 where: bonds (distance) C4'-P energy: -41.009 bonds (distance) P-C4' energy: -34.726 flat angles C4'-P-C4' energy: -45.291 flat angles P-C4'-P energy: -28.469 tors. eta vs tors. theta energy: -20.389 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -753.183415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.183415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.574696 (E_RNA) where: Base-Base interactions energy: -513.591 where: short stacking energy: -229.487 Base-Backbone interact. energy: -1.353 local terms energy: -239.630635 where: bonds (distance) C4'-P energy: -39.993 bonds (distance) P-C4' energy: -47.835 flat angles C4'-P-C4' energy: -52.936 flat angles P-C4'-P energy: -30.862 tors. eta vs tors. theta energy: -68.004 Dist. restrs. and SS energy: 1.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -639.187459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.187459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.377181 (E_RNA) where: Base-Base interactions energy: -402.255 where: short stacking energy: -194.268 Base-Backbone interact. energy: -0.284 local terms energy: -237.837791 where: bonds (distance) C4'-P energy: -47.264 bonds (distance) P-C4' energy: -49.238 flat angles C4'-P-C4' energy: -48.942 flat angles P-C4'-P energy: -39.498 tors. eta vs tors. theta energy: -52.896 Dist. restrs. and SS energy: 1.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -630.831594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.831594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.559224 (E_RNA) where: Base-Base interactions energy: -411.932 where: short stacking energy: -190.904 Base-Backbone interact. energy: -0.926 local terms energy: -219.700941 where: bonds (distance) C4'-P energy: -45.285 bonds (distance) P-C4' energy: -53.253 flat angles C4'-P-C4' energy: -44.544 flat angles P-C4'-P energy: -26.314 tors. eta vs tors. theta energy: -50.305 Dist. restrs. and SS energy: 1.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -564.569211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.569211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.871900 (E_RNA) where: Base-Base interactions energy: -340.715 where: short stacking energy: -179.594 Base-Backbone interact. energy: -0.182 local terms energy: -223.975246 where: bonds (distance) C4'-P energy: -45.579 bonds (distance) P-C4' energy: -51.247 flat angles C4'-P-C4' energy: -46.761 flat angles P-C4'-P energy: -31.481 tors. eta vs tors. theta energy: -48.907 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -547.823457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.823457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.103044 (E_RNA) where: Base-Base interactions energy: -334.141 where: short stacking energy: -164.203 Base-Backbone interact. energy: -1.950 local terms energy: -212.011845 where: bonds (distance) C4'-P energy: -42.348 bonds (distance) P-C4' energy: -44.758 flat angles C4'-P-C4' energy: -46.087 flat angles P-C4'-P energy: -39.315 tors. eta vs tors. theta energy: -39.505 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -507.287754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.287754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.619551 (E_RNA) where: Base-Base interactions energy: -308.577 where: short stacking energy: -146.482 Base-Backbone interact. energy: -1.527 local terms energy: -198.515123 where: bonds (distance) C4'-P energy: -45.661 bonds (distance) P-C4' energy: -45.079 flat angles C4'-P-C4' energy: -47.954 flat angles P-C4'-P energy: -27.308 tors. eta vs tors. theta energy: -32.513 Dist. restrs. and SS energy: 1.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -518.072035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.072035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.639860 (E_RNA) where: Base-Base interactions energy: -333.722 where: short stacking energy: -166.276 Base-Backbone interact. energy: -0.426 local terms energy: -184.491672 where: bonds (distance) C4'-P energy: -34.470 bonds (distance) P-C4' energy: -38.318 flat angles C4'-P-C4' energy: -44.608 flat angles P-C4'-P energy: -19.953 tors. eta vs tors. theta energy: -47.142 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -488.226442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.226442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.688830 (E_RNA) where: Base-Base interactions energy: -292.257 where: short stacking energy: -128.904 Base-Backbone interact. energy: -0.461 local terms energy: -195.970990 where: bonds (distance) C4'-P energy: -41.978 bonds (distance) P-C4' energy: -42.998 flat angles C4'-P-C4' energy: -43.615 flat angles P-C4'-P energy: -34.236 tors. eta vs tors. theta energy: -33.144 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -453.933082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.933082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.307134 (E_RNA) where: Base-Base interactions energy: -270.014 where: short stacking energy: -124.660 Base-Backbone interact. energy: -0.537 local terms energy: -183.756240 where: bonds (distance) C4'-P energy: -40.914 bonds (distance) P-C4' energy: -37.252 flat angles C4'-P-C4' energy: -42.254 flat angles P-C4'-P energy: -32.729 tors. eta vs tors. theta energy: -30.607 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -439.630711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.630711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.251737 (E_RNA) where: Base-Base interactions energy: -261.571 where: short stacking energy: -121.390 Base-Backbone interact. energy: -0.458 local terms energy: -178.222469 where: bonds (distance) C4'-P energy: -36.115 bonds (distance) P-C4' energy: -44.112 flat angles C4'-P-C4' energy: -47.659 flat angles P-C4'-P energy: -21.237 tors. eta vs tors. theta energy: -29.099 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -739.908605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.908605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.952768 (E_RNA) where: Base-Base interactions energy: -502.259 where: short stacking energy: -216.591 Base-Backbone interact. energy: -0.704 local terms energy: -237.989538 where: bonds (distance) C4'-P energy: -48.855 bonds (distance) P-C4' energy: -41.153 flat angles C4'-P-C4' energy: -43.288 flat angles P-C4'-P energy: -40.281 tors. eta vs tors. theta energy: -64.413 Dist. restrs. and SS energy: 1.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -638.679034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.679034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.081864 (E_RNA) where: Base-Base interactions energy: -407.006 where: short stacking energy: -193.654 Base-Backbone interact. energy: -0.274 local terms energy: -231.801494 where: bonds (distance) C4'-P energy: -47.271 bonds (distance) P-C4' energy: -45.961 flat angles C4'-P-C4' energy: -54.634 flat angles P-C4'-P energy: -32.826 tors. eta vs tors. theta energy: -51.109 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -582.887690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.887690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.170013 (E_RNA) where: Base-Base interactions energy: -354.704 where: short stacking energy: -184.105 Base-Backbone interact. energy: -0.584 local terms energy: -227.882060 where: bonds (distance) C4'-P energy: -45.211 bonds (distance) P-C4' energy: -51.717 flat angles C4'-P-C4' energy: -50.167 flat angles P-C4'-P energy: -35.059 tors. eta vs tors. theta energy: -45.727 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -601.982066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.982066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.035724 (E_RNA) where: Base-Base interactions energy: -393.715 where: short stacking energy: -186.717 Base-Backbone interact. energy: -1.461 local terms energy: -207.859383 where: bonds (distance) C4'-P energy: -38.272 bonds (distance) P-C4' energy: -41.890 flat angles C4'-P-C4' energy: -45.313 flat angles P-C4'-P energy: -33.255 tors. eta vs tors. theta energy: -49.128 Dist. restrs. and SS energy: 1.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -514.941360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.941360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.473123 (E_RNA) where: Base-Base interactions energy: -334.274 where: short stacking energy: -149.186 Base-Backbone interact. energy: 0.595 local terms energy: -181.794719 where: bonds (distance) C4'-P energy: -37.399 bonds (distance) P-C4' energy: -44.484 flat angles C4'-P-C4' energy: -45.812 flat angles P-C4'-P energy: -19.854 tors. eta vs tors. theta energy: -34.246 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -497.276798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.276798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.489530 (E_RNA) where: Base-Base interactions energy: -312.966 where: short stacking energy: -152.101 Base-Backbone interact. energy: -0.442 local terms energy: -184.080953 where: bonds (distance) C4'-P energy: -38.658 bonds (distance) P-C4' energy: -46.247 flat angles C4'-P-C4' energy: -47.110 flat angles P-C4'-P energy: -15.895 tors. eta vs tors. theta energy: -36.171 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -487.003084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.003084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.154862 (E_RNA) where: Base-Base interactions energy: -296.782 where: short stacking energy: -153.252 Base-Backbone interact. energy: 1.059 local terms energy: -191.432088 where: bonds (distance) C4'-P energy: -30.401 bonds (distance) P-C4' energy: -42.740 flat angles C4'-P-C4' energy: -48.593 flat angles P-C4'-P energy: -34.228 tors. eta vs tors. theta energy: -35.470 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -466.569234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.569234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.601796 (E_RNA) where: Base-Base interactions energy: -284.406 where: short stacking energy: -138.315 Base-Backbone interact. energy: -0.486 local terms energy: -182.709665 where: bonds (distance) C4'-P energy: -40.363 bonds (distance) P-C4' energy: -36.662 flat angles C4'-P-C4' energy: -42.106 flat angles P-C4'-P energy: -27.469 tors. eta vs tors. theta energy: -36.109 Dist. restrs. and SS energy: 1.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -452.123958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.123958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.785842 (E_RNA) where: Base-Base interactions energy: -273.870 where: short stacking energy: -136.461 Base-Backbone interact. energy: 1.504 local terms energy: -180.419545 where: bonds (distance) C4'-P energy: -37.604 bonds (distance) P-C4' energy: -39.252 flat angles C4'-P-C4' energy: -39.589 flat angles P-C4'-P energy: -33.568 tors. eta vs tors. theta energy: -30.406 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -412.190523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.190523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.452464 (E_RNA) where: Base-Base interactions energy: -252.126 where: short stacking energy: -113.856 Base-Backbone interact. energy: -1.328 local terms energy: -158.998951 where: bonds (distance) C4'-P energy: -41.484 bonds (distance) P-C4' energy: -28.878 flat angles C4'-P-C4' energy: -43.222 flat angles P-C4'-P energy: -25.547 tors. eta vs tors. theta energy: -19.869 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -745.888081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.888081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.126562 (E_RNA) where: Base-Base interactions energy: -485.455 where: short stacking energy: -216.953 Base-Backbone interact. energy: -1.588 local terms energy: -259.083566 where: bonds (distance) C4'-P energy: -46.188 bonds (distance) P-C4' energy: -45.516 flat angles C4'-P-C4' energy: -55.029 flat angles P-C4'-P energy: -40.363 tors. eta vs tors. theta energy: -71.988 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -645.234193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.234193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.831662 (E_RNA) where: Base-Base interactions energy: -419.786 where: short stacking energy: -205.304 Base-Backbone interact. energy: -0.363 local terms energy: -225.682042 where: bonds (distance) C4'-P energy: -47.962 bonds (distance) P-C4' energy: -40.177 flat angles C4'-P-C4' energy: -54.959 flat angles P-C4'-P energy: -32.282 tors. eta vs tors. theta energy: -50.301 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -599.708501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.708501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.497263 (E_RNA) where: Base-Base interactions energy: -374.468 where: short stacking energy: -195.098 Base-Backbone interact. energy: -1.356 local terms energy: -224.673174 where: bonds (distance) C4'-P energy: -42.242 bonds (distance) P-C4' energy: -46.852 flat angles C4'-P-C4' energy: -47.508 flat angles P-C4'-P energy: -33.392 tors. eta vs tors. theta energy: -54.679 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -617.972134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.972134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.495987 (E_RNA) where: Base-Base interactions energy: -404.342 where: short stacking energy: -176.634 Base-Backbone interact. energy: -3.217 local terms energy: -210.937258 where: bonds (distance) C4'-P energy: -43.416 bonds (distance) P-C4' energy: -42.256 flat angles C4'-P-C4' energy: -44.951 flat angles P-C4'-P energy: -34.468 tors. eta vs tors. theta energy: -45.846 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -525.370229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.370229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.173844 (E_RNA) where: Base-Base interactions energy: -317.840 where: short stacking energy: -158.834 Base-Backbone interact. energy: -1.449 local terms energy: -206.884669 where: bonds (distance) C4'-P energy: -44.430 bonds (distance) P-C4' energy: -47.058 flat angles C4'-P-C4' energy: -43.066 flat angles P-C4'-P energy: -31.243 tors. eta vs tors. theta energy: -41.088 Dist. restrs. and SS energy: 0.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -530.851311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.851311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.274325 (E_RNA) where: Base-Base interactions energy: -329.033 where: short stacking energy: -168.321 Base-Backbone interact. energy: -0.725 local terms energy: -201.516278 where: bonds (distance) C4'-P energy: -45.654 bonds (distance) P-C4' energy: -43.072 flat angles C4'-P-C4' energy: -40.997 flat angles P-C4'-P energy: -29.681 tors. eta vs tors. theta energy: -42.113 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -484.963846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.963846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.305861 (E_RNA) where: Base-Base interactions energy: -299.991 where: short stacking energy: -151.547 Base-Backbone interact. energy: -0.438 local terms energy: -184.876561 where: bonds (distance) C4'-P energy: -37.470 bonds (distance) P-C4' energy: -46.915 flat angles C4'-P-C4' energy: -41.476 flat angles P-C4'-P energy: -22.320 tors. eta vs tors. theta energy: -36.695 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -451.073169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.073169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.963383 (E_RNA) where: Base-Base interactions energy: -266.093 where: short stacking energy: -131.958 Base-Backbone interact. energy: -0.615 local terms energy: -185.255623 where: bonds (distance) C4'-P energy: -42.481 bonds (distance) P-C4' energy: -36.099 flat angles C4'-P-C4' energy: -44.586 flat angles P-C4'-P energy: -29.393 tors. eta vs tors. theta energy: -32.696 Dist. restrs. and SS energy: 0.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -438.767242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.767242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.877968 (E_RNA) where: Base-Base interactions energy: -264.630 where: short stacking energy: -114.686 Base-Backbone interact. energy: -1.869 local terms energy: -172.379451 where: bonds (distance) C4'-P energy: -43.995 bonds (distance) P-C4' energy: -31.415 flat angles C4'-P-C4' energy: -42.081 flat angles P-C4'-P energy: -30.047 tors. eta vs tors. theta energy: -24.842 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -415.897880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.897880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.775370 (E_RNA) where: Base-Base interactions energy: -254.402 where: short stacking energy: -104.717 Base-Backbone interact. energy: -1.986 local terms energy: -161.387550 where: bonds (distance) C4'-P energy: -35.890 bonds (distance) P-C4' energy: -31.621 flat angles C4'-P-C4' energy: -31.299 flat angles P-C4'-P energy: -32.639 tors. eta vs tors. theta energy: -29.938 Dist. restrs. and SS energy: 1.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -727.239918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.239918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.425191 (E_RNA) where: Base-Base interactions energy: -490.156 where: short stacking energy: -220.895 Base-Backbone interact. energy: -0.379 local terms energy: -236.890285 where: bonds (distance) C4'-P energy: -42.801 bonds (distance) P-C4' energy: -45.332 flat angles C4'-P-C4' energy: -49.449 flat angles P-C4'-P energy: -36.020 tors. eta vs tors. theta energy: -63.289 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -643.639591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.639591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.131874 (E_RNA) where: Base-Base interactions energy: -411.312 where: short stacking energy: -202.417 Base-Backbone interact. energy: -0.720 local terms energy: -232.099727 where: bonds (distance) C4'-P energy: -46.603 bonds (distance) P-C4' energy: -50.923 flat angles C4'-P-C4' energy: -46.273 flat angles P-C4'-P energy: -32.220 tors. eta vs tors. theta energy: -56.081 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -645.300360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.300360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.339240 (E_RNA) where: Base-Base interactions energy: -419.558 where: short stacking energy: -197.412 Base-Backbone interact. energy: -1.955 local terms energy: -224.826523 where: bonds (distance) C4'-P energy: -45.426 bonds (distance) P-C4' energy: -46.482 flat angles C4'-P-C4' energy: -52.485 flat angles P-C4'-P energy: -31.348 tors. eta vs tors. theta energy: -49.085 Dist. restrs. and SS energy: 1.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -573.881393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.881393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.194866 (E_RNA) where: Base-Base interactions energy: -368.947 where: short stacking energy: -184.426 Base-Backbone interact. energy: -0.298 local terms energy: -204.949425 where: bonds (distance) C4'-P energy: -43.335 bonds (distance) P-C4' energy: -43.194 flat angles C4'-P-C4' energy: -42.461 flat angles P-C4'-P energy: -22.297 tors. eta vs tors. theta energy: -53.662 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -564.125223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.125223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.646084 (E_RNA) where: Base-Base interactions energy: -347.827 where: short stacking energy: -181.808 Base-Backbone interact. energy: -0.311 local terms energy: -216.508059 where: bonds (distance) C4'-P energy: -46.782 bonds (distance) P-C4' energy: -42.128 flat angles C4'-P-C4' energy: -46.854 flat angles P-C4'-P energy: -34.671 tors. eta vs tors. theta energy: -46.074 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -496.688722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.688722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.576115 (E_RNA) where: Base-Base interactions energy: -289.883 where: short stacking energy: -148.506 Base-Backbone interact. energy: 0.734 local terms energy: -208.427066 where: bonds (distance) C4'-P energy: -47.035 bonds (distance) P-C4' energy: -55.215 flat angles C4'-P-C4' energy: -41.377 flat angles P-C4'-P energy: -24.928 tors. eta vs tors. theta energy: -39.871 Dist. restrs. and SS energy: 0.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -472.023763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.023763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.212725 (E_RNA) where: Base-Base interactions energy: -294.784 where: short stacking energy: -124.012 Base-Backbone interact. energy: 1.367 local terms energy: -178.796070 where: bonds (distance) C4'-P energy: -42.790 bonds (distance) P-C4' energy: -51.771 flat angles C4'-P-C4' energy: -40.298 flat angles P-C4'-P energy: -15.965 tors. eta vs tors. theta energy: -27.973 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -434.908085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.908085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.120655 (E_RNA) where: Base-Base interactions energy: -263.723 where: short stacking energy: -126.636 Base-Backbone interact. energy: -0.868 local terms energy: -170.529523 where: bonds (distance) C4'-P energy: -32.442 bonds (distance) P-C4' energy: -41.046 flat angles C4'-P-C4' energy: -50.201 flat angles P-C4'-P energy: -19.514 tors. eta vs tors. theta energy: -27.327 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -439.863858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.863858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.243608 (E_RNA) where: Base-Base interactions energy: -276.588 where: short stacking energy: -137.013 Base-Backbone interact. energy: -0.328 local terms energy: -163.327140 where: bonds (distance) C4'-P energy: -38.393 bonds (distance) P-C4' energy: -37.072 flat angles C4'-P-C4' energy: -42.003 flat angles P-C4'-P energy: -18.311 tors. eta vs tors. theta energy: -27.547 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -409.705780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.705780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.905473 (E_RNA) where: Base-Base interactions energy: -254.727 where: short stacking energy: -110.129 Base-Backbone interact. energy: -1.791 local terms energy: -154.387976 where: bonds (distance) C4'-P energy: -33.888 bonds (distance) P-C4' energy: -39.456 flat angles C4'-P-C4' energy: -37.261 flat angles P-C4'-P energy: -16.022 tors. eta vs tors. theta energy: -27.761 Dist. restrs. and SS energy: 1.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -714.753887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.753887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.195514 (E_RNA) where: Base-Base interactions energy: -481.909 where: short stacking energy: -213.198 Base-Backbone interact. energy: -2.683 local terms energy: -230.603735 where: bonds (distance) C4'-P energy: -46.707 bonds (distance) P-C4' energy: -47.505 flat angles C4'-P-C4' energy: -46.278 flat angles P-C4'-P energy: -29.964 tors. eta vs tors. theta energy: -60.150 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -639.222850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.222850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.038872 (E_RNA) where: Base-Base interactions energy: -409.830 where: short stacking energy: -196.172 Base-Backbone interact. energy: -1.864 local terms energy: -228.344804 where: bonds (distance) C4'-P energy: -43.887 bonds (distance) P-C4' energy: -46.647 flat angles C4'-P-C4' energy: -46.961 flat angles P-C4'-P energy: -32.839 tors. eta vs tors. theta energy: -58.011 Dist. restrs. and SS energy: 0.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -635.203484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.203484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.344952 (E_RNA) where: Base-Base interactions energy: -399.986 where: short stacking energy: -206.207 Base-Backbone interact. energy: 0.264 local terms energy: -235.622049 where: bonds (distance) C4'-P energy: -45.588 bonds (distance) P-C4' energy: -47.579 flat angles C4'-P-C4' energy: -52.351 flat angles P-C4'-P energy: -30.708 tors. eta vs tors. theta energy: -59.396 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -587.738241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.738241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.466756 (E_RNA) where: Base-Base interactions energy: -370.972 where: short stacking energy: -188.616 Base-Backbone interact. energy: 1.520 local terms energy: -219.014709 where: bonds (distance) C4'-P energy: -44.133 bonds (distance) P-C4' energy: -45.933 flat angles C4'-P-C4' energy: -42.140 flat angles P-C4'-P energy: -35.904 tors. eta vs tors. theta energy: -50.905 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -532.944420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.944420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.655193 (E_RNA) where: Base-Base interactions energy: -333.913 where: short stacking energy: -143.590 Base-Backbone interact. energy: -1.148 local terms energy: -198.594633 where: bonds (distance) C4'-P energy: -41.238 bonds (distance) P-C4' energy: -44.294 flat angles C4'-P-C4' energy: -43.001 flat angles P-C4'-P energy: -32.990 tors. eta vs tors. theta energy: -37.072 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -496.073044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.073044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.931553 (E_RNA) where: Base-Base interactions energy: -294.250 where: short stacking energy: -139.275 Base-Backbone interact. energy: -1.159 local terms energy: -201.522596 where: bonds (distance) C4'-P energy: -49.939 bonds (distance) P-C4' energy: -42.450 flat angles C4'-P-C4' energy: -46.849 flat angles P-C4'-P energy: -27.636 tors. eta vs tors. theta energy: -34.649 Dist. restrs. and SS energy: 0.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -455.523780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.523780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.137959 (E_RNA) where: Base-Base interactions energy: -285.700 where: short stacking energy: -124.244 Base-Backbone interact. energy: -2.048 local terms energy: -168.389475 where: bonds (distance) C4'-P energy: -41.539 bonds (distance) P-C4' energy: -43.052 flat angles C4'-P-C4' energy: -43.854 flat angles P-C4'-P energy: -19.305 tors. eta vs tors. theta energy: -20.640 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -450.102855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.102855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.768069 (E_RNA) where: Base-Base interactions energy: -268.195 where: short stacking energy: -134.731 Base-Backbone interact. energy: -0.260 local terms energy: -182.313671 where: bonds (distance) C4'-P energy: -38.525 bonds (distance) P-C4' energy: -40.453 flat angles C4'-P-C4' energy: -45.332 flat angles P-C4'-P energy: -28.306 tors. eta vs tors. theta energy: -29.697 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -426.911553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.911553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.335745 (E_RNA) where: Base-Base interactions energy: -274.529 where: short stacking energy: -124.054 Base-Backbone interact. energy: 0.133 local terms energy: -152.939965 where: bonds (distance) C4'-P energy: -39.202 bonds (distance) P-C4' energy: -35.093 flat angles C4'-P-C4' energy: -32.341 flat angles P-C4'-P energy: -19.742 tors. eta vs tors. theta energy: -26.561 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -447.349225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.349225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.605543 (E_RNA) where: Base-Base interactions energy: -273.811 where: short stacking energy: -124.265 Base-Backbone interact. energy: 1.937 local terms energy: -175.731706 where: bonds (distance) C4'-P energy: -35.053 bonds (distance) P-C4' energy: -44.948 flat angles C4'-P-C4' energy: -42.258 flat angles P-C4'-P energy: -24.069 tors. eta vs tors. theta energy: -29.402 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -713.019930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.019930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.316445 (E_RNA) where: Base-Base interactions energy: -471.570 where: short stacking energy: -211.226 Base-Backbone interact. energy: -1.825 local terms energy: -239.922052 where: bonds (distance) C4'-P energy: -40.961 bonds (distance) P-C4' energy: -47.571 flat angles C4'-P-C4' energy: -52.219 flat angles P-C4'-P energy: -29.824 tors. eta vs tors. theta energy: -69.346 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -644.828819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.828819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.833506 (E_RNA) where: Base-Base interactions energy: -411.010 where: short stacking energy: -202.221 Base-Backbone interact. energy: -1.333 local terms energy: -233.490027 where: bonds (distance) C4'-P energy: -48.434 bonds (distance) P-C4' energy: -40.330 flat angles C4'-P-C4' energy: -49.982 flat angles P-C4'-P energy: -34.794 tors. eta vs tors. theta energy: -59.950 Dist. restrs. and SS energy: 1.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -635.767576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.767576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.240621 (E_RNA) where: Base-Base interactions energy: -415.182 where: short stacking energy: -190.662 Base-Backbone interact. energy: 1.070 local terms energy: -222.129273 where: bonds (distance) C4'-P energy: -38.239 bonds (distance) P-C4' energy: -50.743 flat angles C4'-P-C4' energy: -52.934 flat angles P-C4'-P energy: -25.654 tors. eta vs tors. theta energy: -54.560 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -591.540294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.540294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.051525 (E_RNA) where: Base-Base interactions energy: -363.429 where: short stacking energy: -189.916 Base-Backbone interact. energy: -0.266 local terms energy: -228.355641 where: bonds (distance) C4'-P energy: -50.515 bonds (distance) P-C4' energy: -46.445 flat angles C4'-P-C4' energy: -46.050 flat angles P-C4'-P energy: -35.306 tors. eta vs tors. theta energy: -50.039 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -522.096001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.096001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.491386 (E_RNA) where: Base-Base interactions energy: -319.239 where: short stacking energy: -149.679 Base-Backbone interact. energy: -0.490 local terms energy: -203.762251 where: bonds (distance) C4'-P energy: -45.740 bonds (distance) P-C4' energy: -44.511 flat angles C4'-P-C4' energy: -49.630 flat angles P-C4'-P energy: -25.800 tors. eta vs tors. theta energy: -38.080 Dist. restrs. and SS energy: 1.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -527.232153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.232153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.659959 (E_RNA) where: Base-Base interactions energy: -340.514 where: short stacking energy: -152.152 Base-Backbone interact. energy: -0.711 local terms energy: -186.434730 where: bonds (distance) C4'-P energy: -30.151 bonds (distance) P-C4' energy: -47.363 flat angles C4'-P-C4' energy: -41.144 flat angles P-C4'-P energy: -30.744 tors. eta vs tors. theta energy: -37.033 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -454.485783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.485783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.493958 (E_RNA) where: Base-Base interactions energy: -274.205 where: short stacking energy: -137.576 Base-Backbone interact. energy: -1.324 local terms energy: -178.965143 where: bonds (distance) C4'-P energy: -44.745 bonds (distance) P-C4' energy: -32.573 flat angles C4'-P-C4' energy: -48.437 flat angles P-C4'-P energy: -29.203 tors. eta vs tors. theta energy: -24.006 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -447.780119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.780119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.324587 (E_RNA) where: Base-Base interactions energy: -277.315 where: short stacking energy: -125.818 Base-Backbone interact. energy: 0.785 local terms energy: -171.795264 where: bonds (distance) C4'-P energy: -39.046 bonds (distance) P-C4' energy: -41.295 flat angles C4'-P-C4' energy: -44.618 flat angles P-C4'-P energy: -24.672 tors. eta vs tors. theta energy: -22.165 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -428.065521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.065521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.803966 (E_RNA) where: Base-Base interactions energy: -251.865 where: short stacking energy: -116.957 Base-Backbone interact. energy: -0.486 local terms energy: -176.452309 where: bonds (distance) C4'-P energy: -40.168 bonds (distance) P-C4' energy: -41.807 flat angles C4'-P-C4' energy: -48.079 flat angles P-C4'-P energy: -21.281 tors. eta vs tors. theta energy: -25.116 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -410.502153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.502153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.887939 (E_RNA) where: Base-Base interactions energy: -246.792 where: short stacking energy: -110.694 Base-Backbone interact. energy: -0.038 local terms energy: -165.057721 where: bonds (distance) C4'-P energy: -39.113 bonds (distance) P-C4' energy: -33.143 flat angles C4'-P-C4' energy: -44.993 flat angles P-C4'-P energy: -25.296 tors. eta vs tors. theta energy: -22.513 Dist. restrs. and SS energy: 1.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -750.253610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.253610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.964637 (E_RNA) where: Base-Base interactions energy: -499.309 where: short stacking energy: -227.653 Base-Backbone interact. energy: -1.830 local terms energy: -249.825996 where: bonds (distance) C4'-P energy: -47.205 bonds (distance) P-C4' energy: -43.515 flat angles C4'-P-C4' energy: -53.788 flat angles P-C4'-P energy: -34.823 tors. eta vs tors. theta energy: -70.495 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -688.197682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.197682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.450382 (E_RNA) where: Base-Base interactions energy: -466.314 where: short stacking energy: -206.193 Base-Backbone interact. energy: -2.871 local terms energy: -219.265799 where: bonds (distance) C4'-P energy: -44.944 bonds (distance) P-C4' energy: -40.260 flat angles C4'-P-C4' energy: -42.432 flat angles P-C4'-P energy: -27.266 tors. eta vs tors. theta energy: -64.364 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -628.625914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.625914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.350393 (E_RNA) where: Base-Base interactions energy: -408.925 where: short stacking energy: -193.565 Base-Backbone interact. energy: 0.325 local terms energy: -220.750216 where: bonds (distance) C4'-P energy: -37.523 bonds (distance) P-C4' energy: -52.064 flat angles C4'-P-C4' energy: -44.332 flat angles P-C4'-P energy: -35.600 tors. eta vs tors. theta energy: -51.231 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -582.412119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.412119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.475834 (E_RNA) where: Base-Base interactions energy: -362.915 where: short stacking energy: -186.874 Base-Backbone interact. energy: -0.233 local terms energy: -220.328156 where: bonds (distance) C4'-P energy: -38.042 bonds (distance) P-C4' energy: -47.108 flat angles C4'-P-C4' energy: -50.328 flat angles P-C4'-P energy: -32.821 tors. eta vs tors. theta energy: -52.029 Dist. restrs. and SS energy: 1.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -530.232783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.232783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.475736 (E_RNA) where: Base-Base interactions energy: -352.330 where: short stacking energy: -163.111 Base-Backbone interact. energy: -0.386 local terms energy: -177.759044 where: bonds (distance) C4'-P energy: -39.713 bonds (distance) P-C4' energy: -38.219 flat angles C4'-P-C4' energy: -45.111 flat angles P-C4'-P energy: -19.053 tors. eta vs tors. theta energy: -35.663 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -540.981659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.981659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.738101 (E_RNA) where: Base-Base interactions energy: -331.513 where: short stacking energy: -158.822 Base-Backbone interact. energy: -0.773 local terms energy: -209.452001 where: bonds (distance) C4'-P energy: -44.340 bonds (distance) P-C4' energy: -42.218 flat angles C4'-P-C4' energy: -49.535 flat angles P-C4'-P energy: -31.417 tors. eta vs tors. theta energy: -41.943 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -456.853734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.853734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.999821 (E_RNA) where: Base-Base interactions energy: -278.623 where: short stacking energy: -142.156 Base-Backbone interact. energy: -0.775 local terms energy: -178.601390 where: bonds (distance) C4'-P energy: -49.939 bonds (distance) P-C4' energy: -42.740 flat angles C4'-P-C4' energy: -38.818 flat angles P-C4'-P energy: -18.109 tors. eta vs tors. theta energy: -28.995 Dist. restrs. and SS energy: 1.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -440.892990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.892990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.351791 (E_RNA) where: Base-Base interactions energy: -272.414 where: short stacking energy: -136.038 Base-Backbone interact. energy: -0.396 local terms energy: -168.541312 where: bonds (distance) C4'-P energy: -33.102 bonds (distance) P-C4' energy: -37.556 flat angles C4'-P-C4' energy: -40.740 flat angles P-C4'-P energy: -27.748 tors. eta vs tors. theta energy: -29.396 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -446.302209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.302209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.416414 (E_RNA) where: Base-Base interactions energy: -284.969 where: short stacking energy: -132.572 Base-Backbone interact. energy: 1.688 local terms energy: -163.135286 where: bonds (distance) C4'-P energy: -43.752 bonds (distance) P-C4' energy: -28.629 flat angles C4'-P-C4' energy: -35.505 flat angles P-C4'-P energy: -20.800 tors. eta vs tors. theta energy: -34.450 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -401.998352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.998352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.233799 (E_RNA) where: Base-Base interactions energy: -253.880 where: short stacking energy: -118.540 Base-Backbone interact. energy: 2.679 local terms energy: -151.032829 where: bonds (distance) C4'-P energy: -37.083 bonds (distance) P-C4' energy: -34.285 flat angles C4'-P-C4' energy: -38.392 flat angles P-C4'-P energy: -30.509 tors. eta vs tors. theta energy: -10.762 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -759.941666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.941666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.429864 (E_RNA) where: Base-Base interactions energy: -510.256 where: short stacking energy: -229.901 Base-Backbone interact. energy: -2.717 local terms energy: -247.456691 where: bonds (distance) C4'-P energy: -46.305 bonds (distance) P-C4' energy: -51.739 flat angles C4'-P-C4' energy: -51.610 flat angles P-C4'-P energy: -29.521 tors. eta vs tors. theta energy: -68.282 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -679.288831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.288831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.288025 (E_RNA) where: Base-Base interactions energy: -445.754 where: short stacking energy: -202.971 Base-Backbone interact. energy: -0.519 local terms energy: -234.014510 where: bonds (distance) C4'-P energy: -47.312 bonds (distance) P-C4' energy: -50.880 flat angles C4'-P-C4' energy: -43.606 flat angles P-C4'-P energy: -32.666 tors. eta vs tors. theta energy: -59.550 Dist. restrs. and SS energy: 0.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -616.224768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.224768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.073995 (E_RNA) where: Base-Base interactions energy: -394.753 where: short stacking energy: -172.421 Base-Backbone interact. energy: -2.321 local terms energy: -220.000264 where: bonds (distance) C4'-P energy: -43.064 bonds (distance) P-C4' energy: -45.370 flat angles C4'-P-C4' energy: -49.583 flat angles P-C4'-P energy: -30.805 tors. eta vs tors. theta energy: -51.179 Dist. restrs. and SS energy: 0.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -560.910538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.910538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.053881 (E_RNA) where: Base-Base interactions energy: -343.826 where: short stacking energy: -157.364 Base-Backbone interact. energy: -0.912 local terms energy: -217.316096 where: bonds (distance) C4'-P energy: -52.609 bonds (distance) P-C4' energy: -40.997 flat angles C4'-P-C4' energy: -47.377 flat angles P-C4'-P energy: -33.679 tors. eta vs tors. theta energy: -42.655 Dist. restrs. and SS energy: 1.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -547.771470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.771470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.915113 (E_RNA) where: Base-Base interactions energy: -332.679 where: short stacking energy: -161.580 Base-Backbone interact. energy: -0.594 local terms energy: -214.641942 where: bonds (distance) C4'-P energy: -44.872 bonds (distance) P-C4' energy: -38.936 flat angles C4'-P-C4' energy: -53.657 flat angles P-C4'-P energy: -30.769 tors. eta vs tors. theta energy: -46.408 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -519.277441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.277441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.091114 (E_RNA) where: Base-Base interactions energy: -336.626 where: short stacking energy: -167.535 Base-Backbone interact. energy: -0.320 local terms energy: -183.145238 where: bonds (distance) C4'-P energy: -35.076 bonds (distance) P-C4' energy: -36.522 flat angles C4'-P-C4' energy: -45.714 flat angles P-C4'-P energy: -27.503 tors. eta vs tors. theta energy: -38.332 Dist. restrs. and SS energy: 0.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -494.154019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.154019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.801633 (E_RNA) where: Base-Base interactions energy: -303.436 where: short stacking energy: -140.542 Base-Backbone interact. energy: -0.726 local terms energy: -190.639507 where: bonds (distance) C4'-P energy: -39.048 bonds (distance) P-C4' energy: -39.310 flat angles C4'-P-C4' energy: -48.743 flat angles P-C4'-P energy: -29.364 tors. eta vs tors. theta energy: -34.174 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -440.208275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.208275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.525659 (E_RNA) where: Base-Base interactions energy: -268.317 where: short stacking energy: -122.670 Base-Backbone interact. energy: 0.086 local terms energy: -172.295111 where: bonds (distance) C4'-P energy: -40.603 bonds (distance) P-C4' energy: -40.752 flat angles C4'-P-C4' energy: -38.523 flat angles P-C4'-P energy: -30.263 tors. eta vs tors. theta energy: -22.154 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -448.227313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.227313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.917295 (E_RNA) where: Base-Base interactions energy: -266.423 where: short stacking energy: -120.721 Base-Backbone interact. energy: -0.373 local terms energy: -182.121773 where: bonds (distance) C4'-P energy: -40.563 bonds (distance) P-C4' energy: -48.685 flat angles C4'-P-C4' energy: -40.302 flat angles P-C4'-P energy: -23.326 tors. eta vs tors. theta energy: -29.245 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -418.467083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.467083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.914093 (E_RNA) where: Base-Base interactions energy: -258.321 where: short stacking energy: -111.618 Base-Backbone interact. energy: -0.489 local terms energy: -160.104253 where: bonds (distance) C4'-P energy: -34.010 bonds (distance) P-C4' energy: -46.790 flat angles C4'-P-C4' energy: -36.990 flat angles P-C4'-P energy: -25.623 tors. eta vs tors. theta energy: -16.691 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -728.480861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.480861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.322917 (E_RNA) where: Base-Base interactions energy: -500.497 where: short stacking energy: -223.847 Base-Backbone interact. energy: -1.508 local terms energy: -227.317575 where: bonds (distance) C4'-P energy: -46.803 bonds (distance) P-C4' energy: -40.526 flat angles C4'-P-C4' energy: -47.519 flat angles P-C4'-P energy: -24.153 tors. eta vs tors. theta energy: -68.316 Dist. restrs. and SS energy: 0.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -662.346668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.346668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.726060 (E_RNA) where: Base-Base interactions energy: -426.253 where: short stacking energy: -185.413 Base-Backbone interact. energy: -0.323 local terms energy: -236.149945 where: bonds (distance) C4'-P energy: -44.778 bonds (distance) P-C4' energy: -45.918 flat angles C4'-P-C4' energy: -50.021 flat angles P-C4'-P energy: -34.648 tors. eta vs tors. theta energy: -60.785 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -634.301184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.301184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.994712 (E_RNA) where: Base-Base interactions energy: -410.891 where: short stacking energy: -183.982 Base-Backbone interact. energy: -0.559 local terms energy: -223.544183 where: bonds (distance) C4'-P energy: -40.914 bonds (distance) P-C4' energy: -44.639 flat angles C4'-P-C4' energy: -56.336 flat angles P-C4'-P energy: -27.860 tors. eta vs tors. theta energy: -53.796 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -570.821412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.821412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.384185 (E_RNA) where: Base-Base interactions energy: -357.922 where: short stacking energy: -173.475 Base-Backbone interact. energy: -0.825 local terms energy: -212.637219 where: bonds (distance) C4'-P energy: -38.397 bonds (distance) P-C4' energy: -43.036 flat angles C4'-P-C4' energy: -47.903 flat angles P-C4'-P energy: -34.363 tors. eta vs tors. theta energy: -48.939 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -535.256259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.256259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.530074 (E_RNA) where: Base-Base interactions energy: -344.947 where: short stacking energy: -168.319 Base-Backbone interact. energy: -0.338 local terms energy: -190.245262 where: bonds (distance) C4'-P energy: -39.626 bonds (distance) P-C4' energy: -41.283 flat angles C4'-P-C4' energy: -39.626 flat angles P-C4'-P energy: -23.706 tors. eta vs tors. theta energy: -46.004 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -506.150017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.150017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.260586 (E_RNA) where: Base-Base interactions energy: -321.846 where: short stacking energy: -153.572 Base-Backbone interact. energy: -0.955 local terms energy: -183.459684 where: bonds (distance) C4'-P energy: -45.736 bonds (distance) P-C4' energy: -38.116 flat angles C4'-P-C4' energy: -42.863 flat angles P-C4'-P energy: -23.808 tors. eta vs tors. theta energy: -32.937 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -483.874886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.874886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.684797 (E_RNA) where: Base-Base interactions energy: -303.407 where: short stacking energy: -143.449 Base-Backbone interact. energy: -1.136 local terms energy: -180.141966 where: bonds (distance) C4'-P energy: -44.977 bonds (distance) P-C4' energy: -37.977 flat angles C4'-P-C4' energy: -38.421 flat angles P-C4'-P energy: -21.039 tors. eta vs tors. theta energy: -37.727 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -464.491757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.491757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.055556 (E_RNA) where: Base-Base interactions energy: -303.122 where: short stacking energy: -135.124 Base-Backbone interact. energy: -0.375 local terms energy: -161.558832 where: bonds (distance) C4'-P energy: -34.004 bonds (distance) P-C4' energy: -40.214 flat angles C4'-P-C4' energy: -37.740 flat angles P-C4'-P energy: -14.532 tors. eta vs tors. theta energy: -35.070 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -433.198249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.198249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.716580 (E_RNA) where: Base-Base interactions energy: -277.624 where: short stacking energy: -113.846 Base-Backbone interact. energy: -0.955 local terms energy: -155.137495 where: bonds (distance) C4'-P energy: -31.353 bonds (distance) P-C4' energy: -45.132 flat angles C4'-P-C4' energy: -35.347 flat angles P-C4'-P energy: -21.869 tors. eta vs tors. theta energy: -21.437 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -397.750966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.750966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.936530 (E_RNA) where: Base-Base interactions energy: -248.453 where: short stacking energy: -108.233 Base-Backbone interact. energy: 2.758 local terms energy: -152.241399 where: bonds (distance) C4'-P energy: -41.547 bonds (distance) P-C4' energy: -50.470 flat angles C4'-P-C4' energy: -29.915 flat angles P-C4'-P energy: -14.850 tors. eta vs tors. theta energy: -15.460 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -748.946557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.946557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.143132 (E_RNA) where: Base-Base interactions energy: -499.554 where: short stacking energy: -220.683 Base-Backbone interact. energy: -1.404 local terms energy: -248.185450 where: bonds (distance) C4'-P energy: -48.874 bonds (distance) P-C4' energy: -44.531 flat angles C4'-P-C4' energy: -54.153 flat angles P-C4'-P energy: -36.103 tors. eta vs tors. theta energy: -64.525 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -675.049807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.049807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.805546 (E_RNA) where: Base-Base interactions energy: -446.249 where: short stacking energy: -202.153 Base-Backbone interact. energy: -1.443 local terms energy: -228.113749 where: bonds (distance) C4'-P energy: -46.736 bonds (distance) P-C4' energy: -52.701 flat angles C4'-P-C4' energy: -50.908 flat angles P-C4'-P energy: -31.871 tors. eta vs tors. theta energy: -45.898 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -609.431900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.431900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.684513 (E_RNA) where: Base-Base interactions energy: -386.651 where: short stacking energy: -172.195 Base-Backbone interact. energy: -0.477 local terms energy: -222.555718 where: bonds (distance) C4'-P energy: -45.985 bonds (distance) P-C4' energy: -40.859 flat angles C4'-P-C4' energy: -43.784 flat angles P-C4'-P energy: -35.859 tors. eta vs tors. theta energy: -56.070 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -598.030303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.030303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.400455 (E_RNA) where: Base-Base interactions energy: -368.029 where: short stacking energy: -187.142 Base-Backbone interact. energy: -0.960 local terms energy: -229.411655 where: bonds (distance) C4'-P energy: -42.304 bonds (distance) P-C4' energy: -44.396 flat angles C4'-P-C4' energy: -50.575 flat angles P-C4'-P energy: -34.125 tors. eta vs tors. theta energy: -58.012 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -527.108543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.108543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.048075 (E_RNA) where: Base-Base interactions energy: -331.049 where: short stacking energy: -164.054 Base-Backbone interact. energy: -0.103 local terms energy: -196.896343 where: bonds (distance) C4'-P energy: -50.545 bonds (distance) P-C4' energy: -44.081 flat angles C4'-P-C4' energy: -40.234 flat angles P-C4'-P energy: -27.206 tors. eta vs tors. theta energy: -34.831 Dist. restrs. and SS energy: 0.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -528.520624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.520624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.153492 (E_RNA) where: Base-Base interactions energy: -322.966 where: short stacking energy: -146.921 Base-Backbone interact. energy: -2.021 local terms energy: -204.166058 where: bonds (distance) C4'-P energy: -43.567 bonds (distance) P-C4' energy: -43.363 flat angles C4'-P-C4' energy: -46.051 flat angles P-C4'-P energy: -38.049 tors. eta vs tors. theta energy: -33.137 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -518.818405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.818405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.588157 (E_RNA) where: Base-Base interactions energy: -321.600 where: short stacking energy: -142.465 Base-Backbone interact. energy: -0.694 local terms energy: -197.294679 where: bonds (distance) C4'-P energy: -43.296 bonds (distance) P-C4' energy: -46.286 flat angles C4'-P-C4' energy: -43.521 flat angles P-C4'-P energy: -28.841 tors. eta vs tors. theta energy: -35.350 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -489.183445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.183445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.591573 (E_RNA) where: Base-Base interactions energy: -305.296 where: short stacking energy: -145.446 Base-Backbone interact. energy: -0.505 local terms energy: -183.790768 where: bonds (distance) C4'-P energy: -41.981 bonds (distance) P-C4' energy: -36.592 flat angles C4'-P-C4' energy: -36.779 flat angles P-C4'-P energy: -31.495 tors. eta vs tors. theta energy: -36.944 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -439.696410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.696410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.607445 (E_RNA) where: Base-Base interactions energy: -264.881 where: short stacking energy: -128.368 Base-Backbone interact. energy: -0.874 local terms energy: -174.852618 where: bonds (distance) C4'-P energy: -37.745 bonds (distance) P-C4' energy: -39.927 flat angles C4'-P-C4' energy: -43.561 flat angles P-C4'-P energy: -19.881 tors. eta vs tors. theta energy: -33.739 Dist. restrs. and SS energy: 0.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -406.170586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.170586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.418165 (E_RNA) where: Base-Base interactions energy: -241.525 where: short stacking energy: -105.732 Base-Backbone interact. energy: -1.316 local terms energy: -163.577500 where: bonds (distance) C4'-P energy: -31.820 bonds (distance) P-C4' energy: -42.986 flat angles C4'-P-C4' energy: -44.020 flat angles P-C4'-P energy: -30.577 tors. eta vs tors. theta energy: -14.174 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -742.486356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.486356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.811019 (E_RNA) where: Base-Base interactions energy: -517.397 where: short stacking energy: -221.497 Base-Backbone interact. energy: -3.035 local terms energy: -222.378896 where: bonds (distance) C4'-P energy: -37.673 bonds (distance) P-C4' energy: -37.042 flat angles C4'-P-C4' energy: -49.224 flat angles P-C4'-P energy: -30.995 tors. eta vs tors. theta energy: -67.444 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -646.948154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.948154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.566161 (E_RNA) where: Base-Base interactions energy: -422.242 where: short stacking energy: -194.661 Base-Backbone interact. energy: -2.668 local terms energy: -222.655996 where: bonds (distance) C4'-P energy: -48.606 bonds (distance) P-C4' energy: -46.941 flat angles C4'-P-C4' energy: -48.959 flat angles P-C4'-P energy: -28.228 tors. eta vs tors. theta energy: -49.921 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -624.105608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.105608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.367980 (E_RNA) where: Base-Base interactions energy: -404.946 where: short stacking energy: -197.060 Base-Backbone interact. energy: 2.493 local terms energy: -221.914984 where: bonds (distance) C4'-P energy: -46.590 bonds (distance) P-C4' energy: -42.928 flat angles C4'-P-C4' energy: -52.299 flat angles P-C4'-P energy: -21.521 tors. eta vs tors. theta energy: -58.576 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -551.001755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.001755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.674866 (E_RNA) where: Base-Base interactions energy: -336.806 where: short stacking energy: -158.182 Base-Backbone interact. energy: -0.755 local terms energy: -214.113374 where: bonds (distance) C4'-P energy: -44.796 bonds (distance) P-C4' energy: -37.688 flat angles C4'-P-C4' energy: -51.417 flat angles P-C4'-P energy: -33.386 tors. eta vs tors. theta energy: -46.826 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -581.826517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.826517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.930033 (E_RNA) where: Base-Base interactions energy: -364.565 where: short stacking energy: -177.553 Base-Backbone interact. energy: -0.486 local terms energy: -216.879339 where: bonds (distance) C4'-P energy: -48.463 bonds (distance) P-C4' energy: -44.427 flat angles C4'-P-C4' energy: -43.404 flat angles P-C4'-P energy: -27.427 tors. eta vs tors. theta energy: -53.158 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -521.812227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.812227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.050850 (E_RNA) where: Base-Base interactions energy: -300.271 where: short stacking energy: -152.835 Base-Backbone interact. energy: -1.766 local terms energy: -221.014270 where: bonds (distance) C4'-P energy: -46.760 bonds (distance) P-C4' energy: -47.074 flat angles C4'-P-C4' energy: -50.215 flat angles P-C4'-P energy: -33.025 tors. eta vs tors. theta energy: -43.940 Dist. restrs. and SS energy: 1.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -493.178164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.178164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.715308 (E_RNA) where: Base-Base interactions energy: -296.654 where: short stacking energy: -148.881 Base-Backbone interact. energy: 0.164 local terms energy: -197.225712 where: bonds (distance) C4'-P energy: -40.321 bonds (distance) P-C4' energy: -42.652 flat angles C4'-P-C4' energy: -38.196 flat angles P-C4'-P energy: -28.894 tors. eta vs tors. theta energy: -47.162 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -499.564248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.564248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.054728 (E_RNA) where: Base-Base interactions energy: -335.673 where: short stacking energy: -153.513 Base-Backbone interact. energy: -0.339 local terms energy: -164.042841 where: bonds (distance) C4'-P energy: -31.605 bonds (distance) P-C4' energy: -34.676 flat angles C4'-P-C4' energy: -33.311 flat angles P-C4'-P energy: -25.897 tors. eta vs tors. theta energy: -38.554 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -430.859604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.859604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.515310 (E_RNA) where: Base-Base interactions energy: -244.808 where: short stacking energy: -119.721 Base-Backbone interact. energy: -1.788 local terms energy: -184.919641 where: bonds (distance) C4'-P energy: -39.395 bonds (distance) P-C4' energy: -44.184 flat angles C4'-P-C4' energy: -48.461 flat angles P-C4'-P energy: -31.293 tors. eta vs tors. theta energy: -21.586 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -424.621151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.621151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.978181 (E_RNA) where: Base-Base interactions energy: -261.605 where: short stacking energy: -125.688 Base-Backbone interact. energy: 1.305 local terms energy: -167.677868 where: bonds (distance) C4'-P energy: -30.294 bonds (distance) P-C4' energy: -42.655 flat angles C4'-P-C4' energy: -43.571 flat angles P-C4'-P energy: -24.122 tors. eta vs tors. theta energy: -27.037 Dist. restrs. and SS energy: 3.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -741.145408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.145408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.266147 (E_RNA) where: Base-Base interactions energy: -494.651 where: short stacking energy: -214.845 Base-Backbone interact. energy: -2.406 local terms energy: -245.209218 where: bonds (distance) C4'-P energy: -49.057 bonds (distance) P-C4' energy: -50.230 flat angles C4'-P-C4' energy: -54.110 flat angles P-C4'-P energy: -29.457 tors. eta vs tors. theta energy: -62.356 Dist. restrs. and SS energy: 1.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -681.887878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.887878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.538493 (E_RNA) where: Base-Base interactions energy: -450.870 where: short stacking energy: -210.917 Base-Backbone interact. energy: -1.028 local terms energy: -230.641193 where: bonds (distance) C4'-P energy: -42.391 bonds (distance) P-C4' energy: -48.350 flat angles C4'-P-C4' energy: -53.464 flat angles P-C4'-P energy: -37.131 tors. eta vs tors. theta energy: -49.305 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -607.882936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.882936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.422936 (E_RNA) where: Base-Base interactions energy: -400.024 where: short stacking energy: -183.440 Base-Backbone interact. energy: 1.590 local terms energy: -209.988859 where: bonds (distance) C4'-P energy: -43.662 bonds (distance) P-C4' energy: -49.841 flat angles C4'-P-C4' energy: -40.060 flat angles P-C4'-P energy: -23.912 tors. eta vs tors. theta energy: -52.513 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -569.671230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.671230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.095152 (E_RNA) where: Base-Base interactions energy: -356.294 where: short stacking energy: -189.250 Base-Backbone interact. energy: -0.421 local terms energy: -213.381005 where: bonds (distance) C4'-P energy: -34.526 bonds (distance) P-C4' energy: -41.350 flat angles C4'-P-C4' energy: -47.921 flat angles P-C4'-P energy: -34.337 tors. eta vs tors. theta energy: -55.247 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -532.412141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.412141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.327596 (E_RNA) where: Base-Base interactions energy: -319.800 where: short stacking energy: -162.416 Base-Backbone interact. energy: -0.442 local terms energy: -213.085545 where: bonds (distance) C4'-P energy: -49.889 bonds (distance) P-C4' energy: -41.295 flat angles C4'-P-C4' energy: -43.304 flat angles P-C4'-P energy: -33.252 tors. eta vs tors. theta energy: -45.345 Dist. restrs. and SS energy: 0.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -510.036973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.036973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.126466 (E_RNA) where: Base-Base interactions energy: -328.835 where: short stacking energy: -160.838 Base-Backbone interact. energy: -0.451 local terms energy: -181.841384 where: bonds (distance) C4'-P energy: -36.727 bonds (distance) P-C4' energy: -39.357 flat angles C4'-P-C4' energy: -36.813 flat angles P-C4'-P energy: -29.938 tors. eta vs tors. theta energy: -39.006 Dist. restrs. and SS energy: 1.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -513.820088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.820088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.486956 (E_RNA) where: Base-Base interactions energy: -321.112 where: short stacking energy: -155.051 Base-Backbone interact. energy: -0.547 local terms energy: -192.828584 where: bonds (distance) C4'-P energy: -34.928 bonds (distance) P-C4' energy: -45.265 flat angles C4'-P-C4' energy: -37.476 flat angles P-C4'-P energy: -33.383 tors. eta vs tors. theta energy: -41.776 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -456.461968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.461968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.982045 (E_RNA) where: Base-Base interactions energy: -282.680 where: short stacking energy: -135.785 Base-Backbone interact. energy: 2.683 local terms energy: -176.984975 where: bonds (distance) C4'-P energy: -38.641 bonds (distance) P-C4' energy: -49.427 flat angles C4'-P-C4' energy: -32.250 flat angles P-C4'-P energy: -29.463 tors. eta vs tors. theta energy: -27.204 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -454.779062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.779062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.210165 (E_RNA) where: Base-Base interactions energy: -286.247 where: short stacking energy: -124.487 Base-Backbone interact. energy: -1.125 local terms energy: -167.837685 where: bonds (distance) C4'-P energy: -33.673 bonds (distance) P-C4' energy: -42.867 flat angles C4'-P-C4' energy: -34.640 flat angles P-C4'-P energy: -28.479 tors. eta vs tors. theta energy: -28.179 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -416.782843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.782843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.155443 (E_RNA) where: Base-Base interactions energy: -261.189 where: short stacking energy: -127.769 Base-Backbone interact. energy: -0.650 local terms energy: -155.315896 where: bonds (distance) C4'-P energy: -42.271 bonds (distance) P-C4' energy: -31.017 flat angles C4'-P-C4' energy: -24.752 flat angles P-C4'-P energy: -33.619 tors. eta vs tors. theta energy: -23.657 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -720.282782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.282782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.481219 (E_RNA) where: Base-Base interactions energy: -467.338 where: short stacking energy: -223.899 Base-Backbone interact. energy: -2.884 local terms energy: -250.258831 where: bonds (distance) C4'-P energy: -44.142 bonds (distance) P-C4' energy: -51.241 flat angles C4'-P-C4' energy: -52.473 flat angles P-C4'-P energy: -35.685 tors. eta vs tors. theta energy: -66.717 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -689.325043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.325043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.463070 (E_RNA) where: Base-Base interactions energy: -455.104 where: short stacking energy: -209.106 Base-Backbone interact. energy: -1.307 local terms energy: -233.051196 where: bonds (distance) C4'-P energy: -51.824 bonds (distance) P-C4' energy: -41.171 flat angles C4'-P-C4' energy: -48.840 flat angles P-C4'-P energy: -34.155 tors. eta vs tors. theta energy: -57.061 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -622.280414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.280414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.092879 (E_RNA) where: Base-Base interactions energy: -392.712 where: short stacking energy: -184.775 Base-Backbone interact. energy: -0.435 local terms energy: -229.945140 where: bonds (distance) C4'-P energy: -49.485 bonds (distance) P-C4' energy: -49.132 flat angles C4'-P-C4' energy: -38.652 flat angles P-C4'-P energy: -40.538 tors. eta vs tors. theta energy: -52.137 Dist. restrs. and SS energy: 0.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -605.791027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.791027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.621949 (E_RNA) where: Base-Base interactions energy: -375.205 where: short stacking energy: -184.013 Base-Backbone interact. energy: 2.211 local terms energy: -234.627550 where: bonds (distance) C4'-P energy: -49.152 bonds (distance) P-C4' energy: -47.887 flat angles C4'-P-C4' energy: -48.129 flat angles P-C4'-P energy: -33.812 tors. eta vs tors. theta energy: -55.647 Dist. restrs. and SS energy: 1.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -528.518924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.518924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.632881 (E_RNA) where: Base-Base interactions energy: -326.537 where: short stacking energy: -177.192 Base-Backbone interact. energy: -0.427 local terms energy: -201.669117 where: bonds (distance) C4'-P energy: -48.863 bonds (distance) P-C4' energy: -41.250 flat angles C4'-P-C4' energy: -43.640 flat angles P-C4'-P energy: -24.645 tors. eta vs tors. theta energy: -43.270 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -518.788468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.788468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.125121 (E_RNA) where: Base-Base interactions energy: -324.953 where: short stacking energy: -149.050 Base-Backbone interact. energy: -2.017 local terms energy: -193.155144 where: bonds (distance) C4'-P energy: -33.316 bonds (distance) P-C4' energy: -43.846 flat angles C4'-P-C4' energy: -44.524 flat angles P-C4'-P energy: -27.291 tors. eta vs tors. theta energy: -44.177 Dist. restrs. and SS energy: 1.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -475.973037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.973037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.488692 (E_RNA) where: Base-Base interactions energy: -296.834 where: short stacking energy: -148.235 Base-Backbone interact. energy: -0.196 local terms energy: -179.458412 where: bonds (distance) C4'-P energy: -25.544 bonds (distance) P-C4' energy: -47.167 flat angles C4'-P-C4' energy: -46.924 flat angles P-C4'-P energy: -30.004 tors. eta vs tors. theta energy: -29.819 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -443.273027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.273027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.643784 (E_RNA) where: Base-Base interactions energy: -273.109 where: short stacking energy: -113.290 Base-Backbone interact. energy: -1.325 local terms energy: -169.209497 where: bonds (distance) C4'-P energy: -35.644 bonds (distance) P-C4' energy: -44.013 flat angles C4'-P-C4' energy: -41.222 flat angles P-C4'-P energy: -25.135 tors. eta vs tors. theta energy: -23.196 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -466.185980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.185980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.893027 (E_RNA) where: Base-Base interactions energy: -285.263 where: short stacking energy: -131.075 Base-Backbone interact. energy: -1.296 local terms energy: -180.334528 where: bonds (distance) C4'-P energy: -44.861 bonds (distance) P-C4' energy: -36.516 flat angles C4'-P-C4' energy: -39.299 flat angles P-C4'-P energy: -27.727 tors. eta vs tors. theta energy: -31.930 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -418.592128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.592128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.116645 (E_RNA) where: Base-Base interactions energy: -257.580 where: short stacking energy: -118.339 Base-Backbone interact. energy: -1.602 local terms energy: -159.934622 where: bonds (distance) C4'-P energy: -31.056 bonds (distance) P-C4' energy: -39.363 flat angles C4'-P-C4' energy: -44.321 flat angles P-C4'-P energy: -22.817 tors. eta vs tors. theta energy: -22.378 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -711.999133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.999133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.871454 (E_RNA) where: Base-Base interactions energy: -471.173 where: short stacking energy: -206.852 Base-Backbone interact. energy: -2.532 local terms energy: -239.166690 where: bonds (distance) C4'-P energy: -47.926 bonds (distance) P-C4' energy: -45.568 flat angles C4'-P-C4' energy: -52.372 flat angles P-C4'-P energy: -32.891 tors. eta vs tors. theta energy: -60.409 Dist. restrs. and SS energy: 0.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -649.196175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.196175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.283577 (E_RNA) where: Base-Base interactions energy: -419.210 where: short stacking energy: -202.671 Base-Backbone interact. energy: -0.905 local terms energy: -229.168833 where: bonds (distance) C4'-P energy: -51.719 bonds (distance) P-C4' energy: -37.307 flat angles C4'-P-C4' energy: -52.554 flat angles P-C4'-P energy: -33.867 tors. eta vs tors. theta energy: -53.722 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -624.513908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.513908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.273082 (E_RNA) where: Base-Base interactions energy: -392.942 where: short stacking energy: -182.541 Base-Backbone interact. energy: -0.233 local terms energy: -232.098268 where: bonds (distance) C4'-P energy: -53.455 bonds (distance) P-C4' energy: -45.047 flat angles C4'-P-C4' energy: -51.119 flat angles P-C4'-P energy: -31.650 tors. eta vs tors. theta energy: -50.828 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -595.244078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.244078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.744248 (E_RNA) where: Base-Base interactions energy: -373.640 where: short stacking energy: -178.774 Base-Backbone interact. energy: -0.090 local terms energy: -222.014863 where: bonds (distance) C4'-P energy: -49.035 bonds (distance) P-C4' energy: -48.741 flat angles C4'-P-C4' energy: -40.655 flat angles P-C4'-P energy: -35.770 tors. eta vs tors. theta energy: -47.812 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -523.564228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.564228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.282931 (E_RNA) where: Base-Base interactions energy: -326.290 where: short stacking energy: -156.909 Base-Backbone interact. energy: -1.348 local terms energy: -197.644721 where: bonds (distance) C4'-P energy: -46.708 bonds (distance) P-C4' energy: -45.548 flat angles C4'-P-C4' energy: -41.037 flat angles P-C4'-P energy: -23.871 tors. eta vs tors. theta energy: -40.480 Dist. restrs. and SS energy: 1.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -549.604800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.604800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.675091 (E_RNA) where: Base-Base interactions energy: -337.630 where: short stacking energy: -173.842 Base-Backbone interact. energy: -0.595 local terms energy: -212.449757 where: bonds (distance) C4'-P energy: -34.525 bonds (distance) P-C4' energy: -48.159 flat angles C4'-P-C4' energy: -48.705 flat angles P-C4'-P energy: -34.160 tors. eta vs tors. theta energy: -46.901 Dist. restrs. and SS energy: 1.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -473.148261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.148261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.177023 (E_RNA) where: Base-Base interactions energy: -303.252 where: short stacking energy: -136.238 Base-Backbone interact. energy: -2.326 local terms energy: -168.598611 where: bonds (distance) C4'-P energy: -46.075 bonds (distance) P-C4' energy: -40.254 flat angles C4'-P-C4' energy: -32.531 flat angles P-C4'-P energy: -28.483 tors. eta vs tors. theta energy: -21.255 Dist. restrs. and SS energy: 1.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -498.551683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.551683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.110222 (E_RNA) where: Base-Base interactions energy: -309.880 where: short stacking energy: -161.674 Base-Backbone interact. energy: 0.303 local terms energy: -189.533081 where: bonds (distance) C4'-P energy: -48.766 bonds (distance) P-C4' energy: -42.390 flat angles C4'-P-C4' energy: -42.503 flat angles P-C4'-P energy: -22.186 tors. eta vs tors. theta energy: -33.688 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -449.665042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.665042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.189729 (E_RNA) where: Base-Base interactions energy: -266.421 where: short stacking energy: -124.951 Base-Backbone interact. energy: -0.132 local terms energy: -183.636707 where: bonds (distance) C4'-P energy: -43.942 bonds (distance) P-C4' energy: -39.303 flat angles C4'-P-C4' energy: -45.128 flat angles P-C4'-P energy: -33.394 tors. eta vs tors. theta energy: -21.868 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -399.627992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.627992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.366483 (E_RNA) where: Base-Base interactions energy: -237.443 where: short stacking energy: -111.434 Base-Backbone interact. energy: 1.978 local terms energy: -164.901046 where: bonds (distance) C4'-P energy: -33.830 bonds (distance) P-C4' energy: -35.064 flat angles C4'-P-C4' energy: -45.837 flat angles P-C4'-P energy: -18.957 tors. eta vs tors. theta energy: -31.213 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -718.322338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.322338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.774393 (E_RNA) where: Base-Base interactions energy: -470.100 where: short stacking energy: -221.692 Base-Backbone interact. energy: -0.205 local terms energy: -248.469025 where: bonds (distance) C4'-P energy: -42.761 bonds (distance) P-C4' energy: -50.103 flat angles C4'-P-C4' energy: -47.608 flat angles P-C4'-P energy: -39.714 tors. eta vs tors. theta energy: -68.283 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -684.189994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.189994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.589653 (E_RNA) where: Base-Base interactions energy: -453.075 where: short stacking energy: -220.313 Base-Backbone interact. energy: -1.301 local terms energy: -230.213355 where: bonds (distance) C4'-P energy: -49.436 bonds (distance) P-C4' energy: -38.599 flat angles C4'-P-C4' energy: -48.767 flat angles P-C4'-P energy: -33.956 tors. eta vs tors. theta energy: -59.456 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -627.572895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.572895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.208584 (E_RNA) where: Base-Base interactions energy: -398.428 where: short stacking energy: -193.219 Base-Backbone interact. energy: -0.375 local terms energy: -229.405841 where: bonds (distance) C4'-P energy: -42.996 bonds (distance) P-C4' energy: -45.675 flat angles C4'-P-C4' energy: -50.556 flat angles P-C4'-P energy: -36.456 tors. eta vs tors. theta energy: -53.723 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -595.698995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.698995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.399537 (E_RNA) where: Base-Base interactions energy: -373.026 where: short stacking energy: -172.848 Base-Backbone interact. energy: 0.706 local terms energy: -224.079465 where: bonds (distance) C4'-P energy: -48.723 bonds (distance) P-C4' energy: -44.211 flat angles C4'-P-C4' energy: -46.116 flat angles P-C4'-P energy: -37.504 tors. eta vs tors. theta energy: -47.525 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -522.889256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.889256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.037231 (E_RNA) where: Base-Base interactions energy: -309.323 where: short stacking energy: -156.515 Base-Backbone interact. energy: -1.050 local terms energy: -212.664586 where: bonds (distance) C4'-P energy: -45.043 bonds (distance) P-C4' energy: -53.757 flat angles C4'-P-C4' energy: -42.710 flat angles P-C4'-P energy: -30.429 tors. eta vs tors. theta energy: -40.724 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -514.578259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.578259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.090068 (E_RNA) where: Base-Base interactions energy: -324.072 where: short stacking energy: -151.328 Base-Backbone interact. energy: -0.913 local terms energy: -190.105251 where: bonds (distance) C4'-P energy: -44.407 bonds (distance) P-C4' energy: -40.349 flat angles C4'-P-C4' energy: -42.850 flat angles P-C4'-P energy: -32.032 tors. eta vs tors. theta energy: -30.467 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -494.558543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.558543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.283987 (E_RNA) where: Base-Base interactions energy: -305.291 where: short stacking energy: -143.139 Base-Backbone interact. energy: -0.558 local terms energy: -189.434158 where: bonds (distance) C4'-P energy: -42.578 bonds (distance) P-C4' energy: -48.120 flat angles C4'-P-C4' energy: -43.015 flat angles P-C4'-P energy: -23.542 tors. eta vs tors. theta energy: -32.180 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -460.030387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.030387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.173554 (E_RNA) where: Base-Base interactions energy: -295.111 where: short stacking energy: -133.229 Base-Backbone interact. energy: 5.212 local terms energy: -170.275424 where: bonds (distance) C4'-P energy: -37.881 bonds (distance) P-C4' energy: -44.853 flat angles C4'-P-C4' energy: -40.390 flat angles P-C4'-P energy: -23.189 tors. eta vs tors. theta energy: -23.962 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -468.870070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.870070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.412781 (E_RNA) where: Base-Base interactions energy: -276.082 where: short stacking energy: -137.218 Base-Backbone interact. energy: -0.281 local terms energy: -193.050478 where: bonds (distance) C4'-P energy: -40.659 bonds (distance) P-C4' energy: -42.345 flat angles C4'-P-C4' energy: -46.022 flat angles P-C4'-P energy: -32.364 tors. eta vs tors. theta energy: -31.661 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -422.880617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.880617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.806000 (E_RNA) where: Base-Base interactions energy: -271.520 where: short stacking energy: -125.212 Base-Backbone interact. energy: -0.210 local terms energy: -153.075789 where: bonds (distance) C4'-P energy: -33.275 bonds (distance) P-C4' energy: -40.271 flat angles C4'-P-C4' energy: -37.668 flat angles P-C4'-P energy: -24.228 tors. eta vs tors. theta energy: -17.635 Dist. restrs. and SS energy: 1.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -709.214603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.214603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.609964 (E_RNA) where: Base-Base interactions energy: -462.876 where: short stacking energy: -216.086 Base-Backbone interact. energy: -1.590 local terms energy: -245.144574 where: bonds (distance) C4'-P energy: -45.896 bonds (distance) P-C4' energy: -50.764 flat angles C4'-P-C4' energy: -51.671 flat angles P-C4'-P energy: -32.116 tors. eta vs tors. theta energy: -64.697 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -695.402825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.402825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.741557 (E_RNA) where: Base-Base interactions energy: -446.304 where: short stacking energy: -220.413 Base-Backbone interact. energy: -1.135 local terms energy: -248.302745 where: bonds (distance) C4'-P energy: -49.673 bonds (distance) P-C4' energy: -48.173 flat angles C4'-P-C4' energy: -43.993 flat angles P-C4'-P energy: -43.872 tors. eta vs tors. theta energy: -62.592 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -649.893344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.893344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.058923 (E_RNA) where: Base-Base interactions energy: -416.612 where: short stacking energy: -201.914 Base-Backbone interact. energy: -0.751 local terms energy: -233.695988 where: bonds (distance) C4'-P energy: -40.848 bonds (distance) P-C4' energy: -46.566 flat angles C4'-P-C4' energy: -50.040 flat angles P-C4'-P energy: -37.242 tors. eta vs tors. theta energy: -59.000 Dist. restrs. and SS energy: 1.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -632.183800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.183800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.782354 (E_RNA) where: Base-Base interactions energy: -428.502 where: short stacking energy: -212.434 Base-Backbone interact. energy: -0.269 local terms energy: -204.011012 where: bonds (distance) C4'-P energy: -31.976 bonds (distance) P-C4' energy: -43.091 flat angles C4'-P-C4' energy: -45.175 flat angles P-C4'-P energy: -18.304 tors. eta vs tors. theta energy: -65.465 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -535.636899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.636899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.955467 (E_RNA) where: Base-Base interactions energy: -340.995 where: short stacking energy: -163.873 Base-Backbone interact. energy: -0.025 local terms energy: -194.936016 where: bonds (distance) C4'-P energy: -38.106 bonds (distance) P-C4' energy: -39.438 flat angles C4'-P-C4' energy: -35.878 flat angles P-C4'-P energy: -38.739 tors. eta vs tors. theta energy: -42.775 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -514.728655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.728655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.288343 (E_RNA) where: Base-Base interactions energy: -325.400 where: short stacking energy: -155.163 Base-Backbone interact. energy: -0.751 local terms energy: -189.137298 where: bonds (distance) C4'-P energy: -37.371 bonds (distance) P-C4' energy: -45.078 flat angles C4'-P-C4' energy: -44.781 flat angles P-C4'-P energy: -26.389 tors. eta vs tors. theta energy: -35.517 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -474.544149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.544149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.739372 (E_RNA) where: Base-Base interactions energy: -285.324 where: short stacking energy: -140.751 Base-Backbone interact. energy: -1.336 local terms energy: -189.079751 where: bonds (distance) C4'-P energy: -45.632 bonds (distance) P-C4' energy: -43.780 flat angles C4'-P-C4' energy: -44.939 flat angles P-C4'-P energy: -22.399 tors. eta vs tors. theta energy: -32.329 Dist. restrs. and SS energy: 1.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -450.794997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.794997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.150403 (E_RNA) where: Base-Base interactions energy: -277.422 where: short stacking energy: -130.619 Base-Backbone interact. energy: -1.032 local terms energy: -172.696498 where: bonds (distance) C4'-P energy: -35.921 bonds (distance) P-C4' energy: -37.377 flat angles C4'-P-C4' energy: -38.002 flat angles P-C4'-P energy: -29.356 tors. eta vs tors. theta energy: -32.041 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -460.215859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.215859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.378133 (E_RNA) where: Base-Base interactions energy: -300.585 where: short stacking energy: -139.975 Base-Backbone interact. energy: -1.216 local terms energy: -158.576939 where: bonds (distance) C4'-P energy: -32.156 bonds (distance) P-C4' energy: -45.542 flat angles C4'-P-C4' energy: -25.301 flat angles P-C4'-P energy: -27.171 tors. eta vs tors. theta energy: -28.407 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -424.256697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.256697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.480037 (E_RNA) where: Base-Base interactions energy: -264.091 where: short stacking energy: -138.370 Base-Backbone interact. energy: -0.873 local terms energy: -161.516169 where: bonds (distance) C4'-P energy: -30.692 bonds (distance) P-C4' energy: -35.008 flat angles C4'-P-C4' energy: -41.247 flat angles P-C4'-P energy: -26.161 tors. eta vs tors. theta energy: -28.408 Dist. restrs. and SS energy: 2.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -712.203575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.203575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.346342 (E_RNA) where: Base-Base interactions energy: -473.108 where: short stacking energy: -206.659 Base-Backbone interact. energy: -1.647 local terms energy: -238.591586 where: bonds (distance) C4'-P energy: -47.777 bonds (distance) P-C4' energy: -52.844 flat angles C4'-P-C4' energy: -47.599 flat angles P-C4'-P energy: -31.257 tors. eta vs tors. theta energy: -59.114 Dist. restrs. and SS energy: 1.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -657.437595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.437595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.980708 (E_RNA) where: Base-Base interactions energy: -434.077 where: short stacking energy: -214.974 Base-Backbone interact. energy: -1.053 local terms energy: -223.850888 where: bonds (distance) C4'-P energy: -41.342 bonds (distance) P-C4' energy: -51.586 flat angles C4'-P-C4' energy: -47.698 flat angles P-C4'-P energy: -21.511 tors. eta vs tors. theta energy: -61.712 Dist. restrs. and SS energy: 1.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -669.537735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.537735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.284095 (E_RNA) where: Base-Base interactions energy: -436.666 where: short stacking energy: -203.090 Base-Backbone interact. energy: -1.504 local terms energy: -232.113713 where: bonds (distance) C4'-P energy: -42.119 bonds (distance) P-C4' energy: -53.968 flat angles C4'-P-C4' energy: -47.047 flat angles P-C4'-P energy: -32.718 tors. eta vs tors. theta energy: -56.262 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -585.071471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.071471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.475969 (E_RNA) where: Base-Base interactions energy: -365.699 where: short stacking energy: -161.732 Base-Backbone interact. energy: -0.945 local terms energy: -218.831607 where: bonds (distance) C4'-P energy: -40.788 bonds (distance) P-C4' energy: -52.392 flat angles C4'-P-C4' energy: -49.728 flat angles P-C4'-P energy: -29.421 tors. eta vs tors. theta energy: -46.502 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -554.772247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.772247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.934864 (E_RNA) where: Base-Base interactions energy: -337.478 where: short stacking energy: -179.345 Base-Backbone interact. energy: -1.408 local terms energy: -216.049633 where: bonds (distance) C4'-P energy: -48.474 bonds (distance) P-C4' energy: -50.215 flat angles C4'-P-C4' energy: -41.176 flat angles P-C4'-P energy: -29.114 tors. eta vs tors. theta energy: -47.071 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -520.438218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.438218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.961365 (E_RNA) where: Base-Base interactions energy: -338.603 where: short stacking energy: -156.909 Base-Backbone interact. energy: -0.223 local terms energy: -182.135073 where: bonds (distance) C4'-P energy: -41.394 bonds (distance) P-C4' energy: -37.428 flat angles C4'-P-C4' energy: -39.027 flat angles P-C4'-P energy: -25.395 tors. eta vs tors. theta energy: -38.891 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -480.975432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.975432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.213003 (E_RNA) where: Base-Base interactions energy: -302.456 where: short stacking energy: -143.514 Base-Backbone interact. energy: -0.898 local terms energy: -177.858906 where: bonds (distance) C4'-P energy: -37.930 bonds (distance) P-C4' energy: -32.447 flat angles C4'-P-C4' energy: -48.215 flat angles P-C4'-P energy: -26.724 tors. eta vs tors. theta energy: -32.543 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -447.109034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.109034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.091719 (E_RNA) where: Base-Base interactions energy: -274.220 where: short stacking energy: -128.472 Base-Backbone interact. energy: -1.207 local terms energy: -172.664878 where: bonds (distance) C4'-P energy: -34.617 bonds (distance) P-C4' energy: -43.100 flat angles C4'-P-C4' energy: -41.395 flat angles P-C4'-P energy: -25.961 tors. eta vs tors. theta energy: -27.592 Dist. restrs. and SS energy: 0.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -457.218638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.218638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.517048 (E_RNA) where: Base-Base interactions energy: -286.894 where: short stacking energy: -128.885 Base-Backbone interact. energy: -0.531 local terms energy: -170.091393 where: bonds (distance) C4'-P energy: -42.044 bonds (distance) P-C4' energy: -41.209 flat angles C4'-P-C4' energy: -43.420 flat angles P-C4'-P energy: -17.791 tors. eta vs tors. theta energy: -25.628 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -420.510890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.510890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.455897 (E_RNA) where: Base-Base interactions energy: -264.710 where: short stacking energy: -124.850 Base-Backbone interact. energy: 3.012 local terms energy: -159.757517 where: bonds (distance) C4'-P energy: -34.721 bonds (distance) P-C4' energy: -39.526 flat angles C4'-P-C4' energy: -35.669 flat angles P-C4'-P energy: -23.801 tors. eta vs tors. theta energy: -26.041 Dist. restrs. and SS energy: 0.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -719.145322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.145322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.594219 (E_RNA) where: Base-Base interactions energy: -475.374 where: short stacking energy: -212.103 Base-Backbone interact. energy: -1.858 local terms energy: -244.362306 where: bonds (distance) C4'-P energy: -43.067 bonds (distance) P-C4' energy: -44.073 flat angles C4'-P-C4' energy: -54.159 flat angles P-C4'-P energy: -38.973 tors. eta vs tors. theta energy: -64.090 Dist. restrs. and SS energy: 2.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -656.264199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.264199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.531411 (E_RNA) where: Base-Base interactions energy: -417.415 where: short stacking energy: -200.387 Base-Backbone interact. energy: -0.936 local terms energy: -238.179624 where: bonds (distance) C4'-P energy: -47.647 bonds (distance) P-C4' energy: -49.168 flat angles C4'-P-C4' energy: -51.510 flat angles P-C4'-P energy: -33.574 tors. eta vs tors. theta energy: -56.281 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -650.343711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.343711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.375258 (E_RNA) where: Base-Base interactions energy: -424.406 where: short stacking energy: -180.388 Base-Backbone interact. energy: -1.854 local terms energy: -224.115783 where: bonds (distance) C4'-P energy: -50.116 bonds (distance) P-C4' energy: -44.852 flat angles C4'-P-C4' energy: -48.521 flat angles P-C4'-P energy: -26.097 tors. eta vs tors. theta energy: -54.529 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -602.593104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.593104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.000347 (E_RNA) where: Base-Base interactions energy: -388.641 where: short stacking energy: -177.384 Base-Backbone interact. energy: 0.894 local terms energy: -215.253070 where: bonds (distance) C4'-P energy: -47.830 bonds (distance) P-C4' energy: -45.036 flat angles C4'-P-C4' energy: -43.772 flat angles P-C4'-P energy: -28.623 tors. eta vs tors. theta energy: -49.992 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -539.666317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.666317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.274084 (E_RNA) where: Base-Base interactions energy: -337.854 where: short stacking energy: -164.102 Base-Backbone interact. energy: -0.146 local terms energy: -202.274052 where: bonds (distance) C4'-P energy: -40.845 bonds (distance) P-C4' energy: -50.595 flat angles C4'-P-C4' energy: -42.776 flat angles P-C4'-P energy: -26.831 tors. eta vs tors. theta energy: -41.227 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -509.071575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.071575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.451607 (E_RNA) where: Base-Base interactions energy: -314.450 where: short stacking energy: -152.726 Base-Backbone interact. energy: 0.306 local terms energy: -196.307935 where: bonds (distance) C4'-P energy: -36.605 bonds (distance) P-C4' energy: -40.779 flat angles C4'-P-C4' energy: -37.491 flat angles P-C4'-P energy: -33.574 tors. eta vs tors. theta energy: -47.858 Dist. restrs. and SS energy: 1.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -453.333221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.333221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.876195 (E_RNA) where: Base-Base interactions energy: -299.386 where: short stacking energy: -143.381 Base-Backbone interact. energy: -1.747 local terms energy: -152.743457 where: bonds (distance) C4'-P energy: -29.709 bonds (distance) P-C4' energy: -30.757 flat angles C4'-P-C4' energy: -40.754 flat angles P-C4'-P energy: -25.476 tors. eta vs tors. theta energy: -26.048 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -445.811107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.811107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.497503 (E_RNA) where: Base-Base interactions energy: -278.924 where: short stacking energy: -141.895 Base-Backbone interact. energy: 11.279 local terms energy: -178.852469 where: bonds (distance) C4'-P energy: -37.388 bonds (distance) P-C4' energy: -42.461 flat angles C4'-P-C4' energy: -39.104 flat angles P-C4'-P energy: -25.204 tors. eta vs tors. theta energy: -34.696 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -476.307163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.307163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.646278 (E_RNA) where: Base-Base interactions energy: -290.425 where: short stacking energy: -121.354 Base-Backbone interact. energy: -1.891 local terms energy: -184.330458 where: bonds (distance) C4'-P energy: -41.392 bonds (distance) P-C4' energy: -43.490 flat angles C4'-P-C4' energy: -42.007 flat angles P-C4'-P energy: -29.999 tors. eta vs tors. theta energy: -27.442 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -426.994530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.994530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.153144 (E_RNA) where: Base-Base interactions energy: -266.572 where: short stacking energy: -133.666 Base-Backbone interact. energy: -0.248 local terms energy: -161.333868 where: bonds (distance) C4'-P energy: -32.023 bonds (distance) P-C4' energy: -35.134 flat angles C4'-P-C4' energy: -37.172 flat angles P-C4'-P energy: -30.772 tors. eta vs tors. theta energy: -26.232 Dist. restrs. and SS energy: 1.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -716.943998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.943998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.226222 (E_RNA) where: Base-Base interactions energy: -472.042 where: short stacking energy: -202.258 Base-Backbone interact. energy: -2.308 local terms energy: -242.875983 where: bonds (distance) C4'-P energy: -49.210 bonds (distance) P-C4' energy: -50.020 flat angles C4'-P-C4' energy: -46.332 flat angles P-C4'-P energy: -36.317 tors. eta vs tors. theta energy: -60.997 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -677.081072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.081072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.466007 (E_RNA) where: Base-Base interactions energy: -441.354 where: short stacking energy: -194.174 Base-Backbone interact. energy: -2.296 local terms energy: -233.815785 where: bonds (distance) C4'-P energy: -53.543 bonds (distance) P-C4' energy: -48.777 flat angles C4'-P-C4' energy: -47.796 flat angles P-C4'-P energy: -27.022 tors. eta vs tors. theta energy: -56.677 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -627.324196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.324196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.383344 (E_RNA) where: Base-Base interactions energy: -414.353 where: short stacking energy: -196.193 Base-Backbone interact. energy: -1.031 local terms energy: -211.999602 where: bonds (distance) C4'-P energy: -32.040 bonds (distance) P-C4' energy: -50.099 flat angles C4'-P-C4' energy: -44.572 flat angles P-C4'-P energy: -29.077 tors. eta vs tors. theta energy: -56.211 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -611.052180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.052180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.444721 (E_RNA) where: Base-Base interactions energy: -394.596 where: short stacking energy: -186.958 Base-Backbone interact. energy: -0.295 local terms energy: -216.553371 where: bonds (distance) C4'-P energy: -46.798 bonds (distance) P-C4' energy: -38.789 flat angles C4'-P-C4' energy: -50.994 flat angles P-C4'-P energy: -28.595 tors. eta vs tors. theta energy: -51.378 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -541.935304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.935304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.301757 (E_RNA) where: Base-Base interactions energy: -346.534 where: short stacking energy: -169.854 Base-Backbone interact. energy: 0.015 local terms energy: -195.782341 where: bonds (distance) C4'-P energy: -35.291 bonds (distance) P-C4' energy: -47.805 flat angles C4'-P-C4' energy: -43.538 flat angles P-C4'-P energy: -26.440 tors. eta vs tors. theta energy: -42.709 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -520.587221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.587221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.064713 (E_RNA) where: Base-Base interactions energy: -307.678 where: short stacking energy: -160.921 Base-Backbone interact. energy: -0.560 local terms energy: -212.826302 where: bonds (distance) C4'-P energy: -43.009 bonds (distance) P-C4' energy: -53.554 flat angles C4'-P-C4' energy: -46.298 flat angles P-C4'-P energy: -32.257 tors. eta vs tors. theta energy: -37.709 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -490.070239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.070239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.199525 (E_RNA) where: Base-Base interactions energy: -311.113 where: short stacking energy: -147.395 Base-Backbone interact. energy: -0.632 local terms energy: -179.454133 where: bonds (distance) C4'-P energy: -30.648 bonds (distance) P-C4' energy: -45.192 flat angles C4'-P-C4' energy: -37.332 flat angles P-C4'-P energy: -28.578 tors. eta vs tors. theta energy: -37.704 Dist. restrs. and SS energy: 1.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -504.145869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.145869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.455614 (E_RNA) where: Base-Base interactions energy: -322.661 where: short stacking energy: -151.557 Base-Backbone interact. energy: -1.111 local terms energy: -180.683827 where: bonds (distance) C4'-P energy: -38.176 bonds (distance) P-C4' energy: -44.945 flat angles C4'-P-C4' energy: -40.003 flat angles P-C4'-P energy: -20.828 tors. eta vs tors. theta energy: -36.732 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -428.121341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.121341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.750239 (E_RNA) where: Base-Base interactions energy: -263.488 where: short stacking energy: -130.214 Base-Backbone interact. energy: -1.588 local terms energy: -163.673626 where: bonds (distance) C4'-P energy: -42.996 bonds (distance) P-C4' energy: -38.737 flat angles C4'-P-C4' energy: -34.330 flat angles P-C4'-P energy: -24.946 tors. eta vs tors. theta energy: -22.664 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -411.134096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.134096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.461904 (E_RNA) where: Base-Base interactions energy: -262.019 where: short stacking energy: -125.549 Base-Backbone interact. energy: 3.432 local terms energy: -152.875144 where: bonds (distance) C4'-P energy: -38.297 bonds (distance) P-C4' energy: -35.604 flat angles C4'-P-C4' energy: -40.114 flat angles P-C4'-P energy: -15.473 tors. eta vs tors. theta energy: -23.388 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -742.441931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.441931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.303748 (E_RNA) where: Base-Base interactions energy: -503.047 where: short stacking energy: -235.349 Base-Backbone interact. energy: -2.685 local terms energy: -237.571544 where: bonds (distance) C4'-P energy: -40.965 bonds (distance) P-C4' energy: -46.844 flat angles C4'-P-C4' energy: -47.747 flat angles P-C4'-P energy: -35.307 tors. eta vs tors. theta energy: -66.708 Dist. restrs. and SS energy: 0.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -683.378883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.378883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.652448 (E_RNA) where: Base-Base interactions energy: -446.956 where: short stacking energy: -209.616 Base-Backbone interact. energy: -1.101 local terms energy: -235.595745 where: bonds (distance) C4'-P energy: -48.265 bonds (distance) P-C4' energy: -46.839 flat angles C4'-P-C4' energy: -46.633 flat angles P-C4'-P energy: -33.861 tors. eta vs tors. theta energy: -59.998 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -628.810864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.810864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.544603 (E_RNA) where: Base-Base interactions energy: -412.335 where: short stacking energy: -202.940 Base-Backbone interact. energy: -0.286 local terms energy: -216.924275 where: bonds (distance) C4'-P energy: -39.776 bonds (distance) P-C4' energy: -38.769 flat angles C4'-P-C4' energy: -47.377 flat angles P-C4'-P energy: -36.595 tors. eta vs tors. theta energy: -54.408 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -624.224305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.224305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.554538 (E_RNA) where: Base-Base interactions energy: -402.576 where: short stacking energy: -181.264 Base-Backbone interact. energy: -0.721 local terms energy: -221.257445 where: bonds (distance) C4'-P energy: -43.119 bonds (distance) P-C4' energy: -48.727 flat angles C4'-P-C4' energy: -47.140 flat angles P-C4'-P energy: -28.773 tors. eta vs tors. theta energy: -53.497 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -551.931735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.931735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.369074 (E_RNA) where: Base-Base interactions energy: -350.171 where: short stacking energy: -176.794 Base-Backbone interact. energy: -0.792 local terms energy: -202.405300 where: bonds (distance) C4'-P energy: -42.268 bonds (distance) P-C4' energy: -35.778 flat angles C4'-P-C4' energy: -48.808 flat angles P-C4'-P energy: -21.739 tors. eta vs tors. theta energy: -53.812 Dist. restrs. and SS energy: 1.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -487.772327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.772327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.049365 (E_RNA) where: Base-Base interactions energy: -297.804 where: short stacking energy: -139.452 Base-Backbone interact. energy: -0.832 local terms energy: -190.413010 where: bonds (distance) C4'-P energy: -43.633 bonds (distance) P-C4' energy: -43.533 flat angles C4'-P-C4' energy: -44.177 flat angles P-C4'-P energy: -22.065 tors. eta vs tors. theta energy: -37.004 Dist. restrs. and SS energy: 1.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -460.018781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.018781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.861304 (E_RNA) where: Base-Base interactions energy: -281.085 where: short stacking energy: -146.520 Base-Backbone interact. energy: 0.135 local terms energy: -179.911745 where: bonds (distance) C4'-P energy: -43.854 bonds (distance) P-C4' energy: -43.239 flat angles C4'-P-C4' energy: -37.576 flat angles P-C4'-P energy: -23.522 tors. eta vs tors. theta energy: -31.721 Dist. restrs. and SS energy: 0.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -455.247628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.247628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.890373 (E_RNA) where: Base-Base interactions energy: -297.180 where: short stacking energy: -127.889 Base-Backbone interact. energy: -0.348 local terms energy: -159.361948 where: bonds (distance) C4'-P energy: -41.012 bonds (distance) P-C4' energy: -37.371 flat angles C4'-P-C4' energy: -30.036 flat angles P-C4'-P energy: -30.526 tors. eta vs tors. theta energy: -20.417 Dist. restrs. and SS energy: 1.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -413.791646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.791646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.288341 (E_RNA) where: Base-Base interactions energy: -265.159 where: short stacking energy: -128.525 Base-Backbone interact. energy: 3.099 local terms energy: -152.227937 where: bonds (distance) C4'-P energy: -26.894 bonds (distance) P-C4' energy: -42.483 flat angles C4'-P-C4' energy: -31.763 flat angles P-C4'-P energy: -25.308 tors. eta vs tors. theta energy: -25.779 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -399.057233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.057233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.372246 (E_RNA) where: Base-Base interactions energy: -230.427 where: short stacking energy: -95.849 Base-Backbone interact. energy: 0.491 local terms energy: -172.436168 where: bonds (distance) C4'-P energy: -35.528 bonds (distance) P-C4' energy: -47.502 flat angles C4'-P-C4' energy: -33.423 flat angles P-C4'-P energy: -32.303 tors. eta vs tors. theta energy: -23.680 Dist. restrs. and SS energy: 3.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -729.933843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.933843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.264905 (E_RNA) where: Base-Base interactions energy: -500.190 where: short stacking energy: -222.497 Base-Backbone interact. energy: -1.534 local terms energy: -228.541045 where: bonds (distance) C4'-P energy: -39.749 bonds (distance) P-C4' energy: -42.969 flat angles C4'-P-C4' energy: -49.686 flat angles P-C4'-P energy: -33.373 tors. eta vs tors. theta energy: -62.765 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -705.560493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.560493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.040866 (E_RNA) where: Base-Base interactions energy: -457.418 where: short stacking energy: -214.714 Base-Backbone interact. energy: -1.010 local terms energy: -247.612975 where: bonds (distance) C4'-P energy: -43.789 bonds (distance) P-C4' energy: -50.276 flat angles C4'-P-C4' energy: -51.825 flat angles P-C4'-P energy: -32.453 tors. eta vs tors. theta energy: -69.270 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -611.940393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.940393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.046888 (E_RNA) where: Base-Base interactions energy: -388.242 where: short stacking energy: -194.406 Base-Backbone interact. energy: -1.435 local terms energy: -222.370481 where: bonds (distance) C4'-P energy: -48.532 bonds (distance) P-C4' energy: -40.352 flat angles C4'-P-C4' energy: -48.511 flat angles P-C4'-P energy: -32.667 tors. eta vs tors. theta energy: -52.309 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -613.593023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.593023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.107593 (E_RNA) where: Base-Base interactions energy: -405.764 where: short stacking energy: -196.487 Base-Backbone interact. energy: -2.331 local terms energy: -206.012250 where: bonds (distance) C4'-P energy: -49.648 bonds (distance) P-C4' energy: -33.062 flat angles C4'-P-C4' energy: -46.120 flat angles P-C4'-P energy: -25.274 tors. eta vs tors. theta energy: -51.909 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -534.581873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.581873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.008192 (E_RNA) where: Base-Base interactions energy: -331.427 where: short stacking energy: -159.471 Base-Backbone interact. energy: -0.127 local terms energy: -203.453468 where: bonds (distance) C4'-P energy: -39.407 bonds (distance) P-C4' energy: -41.139 flat angles C4'-P-C4' energy: -42.354 flat angles P-C4'-P energy: -31.711 tors. eta vs tors. theta energy: -48.843 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -482.112975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.112975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.367477 (E_RNA) where: Base-Base interactions energy: -286.521 where: short stacking energy: -137.441 Base-Backbone interact. energy: 1.457 local terms energy: -197.303330 where: bonds (distance) C4'-P energy: -47.127 bonds (distance) P-C4' energy: -46.025 flat angles C4'-P-C4' energy: -35.787 flat angles P-C4'-P energy: -31.397 tors. eta vs tors. theta energy: -36.967 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -488.598699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.598699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.710007 (E_RNA) where: Base-Base interactions energy: -306.040 where: short stacking energy: -134.134 Base-Backbone interact. energy: -1.017 local terms energy: -181.653499 where: bonds (distance) C4'-P energy: -38.694 bonds (distance) P-C4' energy: -44.592 flat angles C4'-P-C4' energy: -40.769 flat angles P-C4'-P energy: -23.295 tors. eta vs tors. theta energy: -34.303 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -445.454786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.454786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.068837 (E_RNA) where: Base-Base interactions energy: -273.283 where: short stacking energy: -131.692 Base-Backbone interact. energy: -0.366 local terms energy: -173.419725 where: bonds (distance) C4'-P energy: -32.386 bonds (distance) P-C4' energy: -41.725 flat angles C4'-P-C4' energy: -40.442 flat angles P-C4'-P energy: -25.532 tors. eta vs tors. theta energy: -33.335 Dist. restrs. and SS energy: 1.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -432.341857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.341857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.907728 (E_RNA) where: Base-Base interactions energy: -265.323 where: short stacking energy: -127.210 Base-Backbone interact. energy: -0.850 local terms energy: -166.734585 where: bonds (distance) C4'-P energy: -29.540 bonds (distance) P-C4' energy: -41.044 flat angles C4'-P-C4' energy: -43.813 flat angles P-C4'-P energy: -26.725 tors. eta vs tors. theta energy: -25.613 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -430.568207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.568207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.536066 (E_RNA) where: Base-Base interactions energy: -270.897 where: short stacking energy: -124.327 Base-Backbone interact. energy: 0.479 local terms energy: -161.118337 where: bonds (distance) C4'-P energy: -41.112 bonds (distance) P-C4' energy: -30.182 flat angles C4'-P-C4' energy: -40.976 flat angles P-C4'-P energy: -18.150 tors. eta vs tors. theta energy: -30.697 Dist. restrs. and SS energy: 0.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -733.371886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.371886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.850682 (E_RNA) where: Base-Base interactions energy: -480.596 where: short stacking energy: -215.785 Base-Backbone interact. energy: -1.071 local terms energy: -252.183551 where: bonds (distance) C4'-P energy: -42.850 bonds (distance) P-C4' energy: -47.976 flat angles C4'-P-C4' energy: -57.830 flat angles P-C4'-P energy: -35.781 tors. eta vs tors. theta energy: -67.747 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -708.632225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.632225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.414407 (E_RNA) where: Base-Base interactions energy: -469.368 where: short stacking energy: -213.365 Base-Backbone interact. energy: -1.716 local terms energy: -238.329826 where: bonds (distance) C4'-P energy: -41.652 bonds (distance) P-C4' energy: -44.973 flat angles C4'-P-C4' energy: -49.562 flat angles P-C4'-P energy: -36.629 tors. eta vs tors. theta energy: -65.513 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -619.944223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.944223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.923032 (E_RNA) where: Base-Base interactions energy: -399.846 where: short stacking energy: -201.135 Base-Backbone interact. energy: -0.078 local terms energy: -220.999020 where: bonds (distance) C4'-P energy: -42.686 bonds (distance) P-C4' energy: -49.223 flat angles C4'-P-C4' energy: -45.244 flat angles P-C4'-P energy: -30.517 tors. eta vs tors. theta energy: -53.330 Dist. restrs. and SS energy: 0.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -603.390522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.390522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.402621 (E_RNA) where: Base-Base interactions energy: -376.405 where: short stacking energy: -175.632 Base-Backbone interact. energy: -1.243 local terms energy: -226.754694 where: bonds (distance) C4'-P energy: -44.008 bonds (distance) P-C4' energy: -43.508 flat angles C4'-P-C4' energy: -45.372 flat angles P-C4'-P energy: -39.147 tors. eta vs tors. theta energy: -54.720 Dist. restrs. and SS energy: 1.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -536.958907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.958907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.898566 (E_RNA) where: Base-Base interactions energy: -326.003 where: short stacking energy: -166.833 Base-Backbone interact. energy: 0.088 local terms energy: -211.983149 where: bonds (distance) C4'-P energy: -43.022 bonds (distance) P-C4' energy: -47.400 flat angles C4'-P-C4' energy: -41.590 flat angles P-C4'-P energy: -33.076 tors. eta vs tors. theta energy: -46.895 Dist. restrs. and SS energy: 0.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -510.969633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.969633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.155786 (E_RNA) where: Base-Base interactions energy: -317.981 where: short stacking energy: -152.916 Base-Backbone interact. energy: -2.142 local terms energy: -191.033044 where: bonds (distance) C4'-P energy: -42.717 bonds (distance) P-C4' energy: -32.958 flat angles C4'-P-C4' energy: -50.327 flat angles P-C4'-P energy: -32.079 tors. eta vs tors. theta energy: -32.951 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -475.616776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.616776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.843359 (E_RNA) where: Base-Base interactions energy: -288.787 where: short stacking energy: -132.551 Base-Backbone interact. energy: -0.762 local terms energy: -186.294729 where: bonds (distance) C4'-P energy: -42.147 bonds (distance) P-C4' energy: -44.216 flat angles C4'-P-C4' energy: -40.919 flat angles P-C4'-P energy: -28.507 tors. eta vs tors. theta energy: -30.505 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -486.615598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.615598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.560226 (E_RNA) where: Base-Base interactions energy: -310.645 where: short stacking energy: -152.442 Base-Backbone interact. energy: 0.650 local terms energy: -177.565312 where: bonds (distance) C4'-P energy: -37.130 bonds (distance) P-C4' energy: -42.444 flat angles C4'-P-C4' energy: -33.324 flat angles P-C4'-P energy: -27.256 tors. eta vs tors. theta energy: -37.411 Dist. restrs. and SS energy: 0.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -410.713918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.713918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.235336 (E_RNA) where: Base-Base interactions energy: -262.429 where: short stacking energy: -110.716 Base-Backbone interact. energy: -1.456 local terms energy: -147.350954 where: bonds (distance) C4'-P energy: -37.151 bonds (distance) P-C4' energy: -34.861 flat angles C4'-P-C4' energy: -39.310 flat angles P-C4'-P energy: -18.085 tors. eta vs tors. theta energy: -17.945 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -441.461384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.461384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.095236 (E_RNA) where: Base-Base interactions energy: -254.469 where: short stacking energy: -110.776 Base-Backbone interact. energy: -0.559 local terms energy: -187.067200 where: bonds (distance) C4'-P energy: -41.473 bonds (distance) P-C4' energy: -45.252 flat angles C4'-P-C4' energy: -39.440 flat angles P-C4'-P energy: -30.960 tors. eta vs tors. theta energy: -29.942 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -734.189120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.189120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.021669 (E_RNA) where: Base-Base interactions energy: -479.735 where: short stacking energy: -213.531 Base-Backbone interact. energy: -2.698 local terms energy: -252.589214 where: bonds (distance) C4'-P energy: -48.030 bonds (distance) P-C4' energy: -46.950 flat angles C4'-P-C4' energy: -53.473 flat angles P-C4'-P energy: -41.364 tors. eta vs tors. theta energy: -62.771 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -704.973557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.973557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.540622 (E_RNA) where: Base-Base interactions energy: -477.590 where: short stacking energy: -195.050 Base-Backbone interact. energy: 0.052 local terms energy: -229.002615 where: bonds (distance) C4'-P energy: -41.849 bonds (distance) P-C4' energy: -51.674 flat angles C4'-P-C4' energy: -44.455 flat angles P-C4'-P energy: -29.872 tors. eta vs tors. theta energy: -61.153 Dist. restrs. and SS energy: 1.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -612.979687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.979687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.314895 (E_RNA) where: Base-Base interactions energy: -387.865 where: short stacking energy: -189.002 Base-Backbone interact. energy: -0.272 local terms energy: -225.177727 where: bonds (distance) C4'-P energy: -49.968 bonds (distance) P-C4' energy: -39.309 flat angles C4'-P-C4' energy: -49.226 flat angles P-C4'-P energy: -36.215 tors. eta vs tors. theta energy: -50.460 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -596.155349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.155349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.015089 (E_RNA) where: Base-Base interactions energy: -375.414 where: short stacking energy: -161.056 Base-Backbone interact. energy: -0.945 local terms energy: -220.656719 where: bonds (distance) C4'-P energy: -43.753 bonds (distance) P-C4' energy: -44.875 flat angles C4'-P-C4' energy: -44.990 flat angles P-C4'-P energy: -35.892 tors. eta vs tors. theta energy: -51.146 Dist. restrs. and SS energy: 0.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -535.678876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.678876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.617310 (E_RNA) where: Base-Base interactions energy: -335.683 where: short stacking energy: -176.092 Base-Backbone interact. energy: 0.874 local terms energy: -201.808476 where: bonds (distance) C4'-P energy: -45.398 bonds (distance) P-C4' energy: -41.692 flat angles C4'-P-C4' energy: -46.459 flat angles P-C4'-P energy: -23.923 tors. eta vs tors. theta energy: -44.336 Dist. restrs. and SS energy: 0.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -483.448710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.448710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.729370 (E_RNA) where: Base-Base interactions energy: -306.581 where: short stacking energy: -147.872 Base-Backbone interact. energy: -0.987 local terms energy: -176.161986 where: bonds (distance) C4'-P energy: -35.713 bonds (distance) P-C4' energy: -37.439 flat angles C4'-P-C4' energy: -34.983 flat angles P-C4'-P energy: -33.344 tors. eta vs tors. theta energy: -34.682 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -505.595974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.595974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.266068 (E_RNA) where: Base-Base interactions energy: -315.758 where: short stacking energy: -141.849 Base-Backbone interact. energy: -0.262 local terms energy: -190.245606 where: bonds (distance) C4'-P energy: -46.054 bonds (distance) P-C4' energy: -39.704 flat angles C4'-P-C4' energy: -46.426 flat angles P-C4'-P energy: -25.067 tors. eta vs tors. theta energy: -32.995 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -460.546823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.546823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.135477 (E_RNA) where: Base-Base interactions energy: -282.909 where: short stacking energy: -142.434 Base-Backbone interact. energy: 0.753 local terms energy: -178.979696 where: bonds (distance) C4'-P energy: -25.990 bonds (distance) P-C4' energy: -47.615 flat angles C4'-P-C4' energy: -43.967 flat angles P-C4'-P energy: -26.305 tors. eta vs tors. theta energy: -35.102 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -447.445108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.445108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.816359 (E_RNA) where: Base-Base interactions energy: -285.975 where: short stacking energy: -128.269 Base-Backbone interact. energy: -1.031 local terms energy: -160.810244 where: bonds (distance) C4'-P energy: -33.578 bonds (distance) P-C4' energy: -40.104 flat angles C4'-P-C4' energy: -37.471 flat angles P-C4'-P energy: -24.807 tors. eta vs tors. theta energy: -24.851 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -426.909054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.909054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.385432 (E_RNA) where: Base-Base interactions energy: -263.107 where: short stacking energy: -121.645 Base-Backbone interact. energy: 0.996 local terms energy: -166.274513 where: bonds (distance) C4'-P energy: -44.369 bonds (distance) P-C4' energy: -30.777 flat angles C4'-P-C4' energy: -47.704 flat angles P-C4'-P energy: -21.884 tors. eta vs tors. theta energy: -21.540 Dist. restrs. and SS energy: 1.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -739.763544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.763544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.791868 (E_RNA) where: Base-Base interactions energy: -486.360 where: short stacking energy: -217.532 Base-Backbone interact. energy: -3.413 local terms energy: -250.018253 where: bonds (distance) C4'-P energy: -48.932 bonds (distance) P-C4' energy: -41.233 flat angles C4'-P-C4' energy: -53.639 flat angles P-C4'-P energy: -39.504 tors. eta vs tors. theta energy: -66.709 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -709.780421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.780421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.909776 (E_RNA) where: Base-Base interactions energy: -475.505 where: short stacking energy: -208.564 Base-Backbone interact. energy: -0.987 local terms energy: -234.417839 where: bonds (distance) C4'-P energy: -46.180 bonds (distance) P-C4' energy: -41.520 flat angles C4'-P-C4' energy: -55.013 flat angles P-C4'-P energy: -32.768 tors. eta vs tors. theta energy: -58.937 Dist. restrs. and SS energy: 1.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -608.526884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.526884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.919261 (E_RNA) where: Base-Base interactions energy: -393.992 where: short stacking energy: -173.490 Base-Backbone interact. energy: -2.004 local terms energy: -212.922363 where: bonds (distance) C4'-P energy: -37.698 bonds (distance) P-C4' energy: -46.768 flat angles C4'-P-C4' energy: -49.955 flat angles P-C4'-P energy: -33.717 tors. eta vs tors. theta energy: -44.784 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -611.200587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.200587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.322930 (E_RNA) where: Base-Base interactions energy: -389.227 where: short stacking energy: -179.530 Base-Backbone interact. energy: -0.668 local terms energy: -221.427828 where: bonds (distance) C4'-P energy: -51.277 bonds (distance) P-C4' energy: -45.452 flat angles C4'-P-C4' energy: -48.818 flat angles P-C4'-P energy: -29.212 tors. eta vs tors. theta energy: -46.668 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -530.279740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.279740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.920959 (E_RNA) where: Base-Base interactions energy: -329.297 where: short stacking energy: -161.396 Base-Backbone interact. energy: -0.763 local terms energy: -200.861212 where: bonds (distance) C4'-P energy: -37.987 bonds (distance) P-C4' energy: -41.443 flat angles C4'-P-C4' energy: -44.104 flat angles P-C4'-P energy: -32.012 tors. eta vs tors. theta energy: -45.317 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -491.175877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.175877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.567638 (E_RNA) where: Base-Base interactions energy: -301.274 where: short stacking energy: -143.289 Base-Backbone interact. energy: -0.539 local terms energy: -189.754635 where: bonds (distance) C4'-P energy: -38.830 bonds (distance) P-C4' energy: -50.931 flat angles C4'-P-C4' energy: -27.783 flat angles P-C4'-P energy: -32.393 tors. eta vs tors. theta energy: -39.817 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -471.491729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.491729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.299450 (E_RNA) where: Base-Base interactions energy: -286.036 where: short stacking energy: -129.000 Base-Backbone interact. energy: -0.712 local terms energy: -186.551707 where: bonds (distance) C4'-P energy: -46.877 bonds (distance) P-C4' energy: -40.500 flat angles C4'-P-C4' energy: -39.341 flat angles P-C4'-P energy: -31.502 tors. eta vs tors. theta energy: -28.331 Dist. restrs. and SS energy: 1.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -449.013878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.013878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.401547 (E_RNA) where: Base-Base interactions energy: -262.526 where: short stacking energy: -113.745 Base-Backbone interact. energy: -0.543 local terms energy: -186.332358 where: bonds (distance) C4'-P energy: -36.519 bonds (distance) P-C4' energy: -43.557 flat angles C4'-P-C4' energy: -44.946 flat angles P-C4'-P energy: -34.542 tors. eta vs tors. theta energy: -26.768 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -433.506880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.506880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.646390 (E_RNA) where: Base-Base interactions energy: -255.297 where: short stacking energy: -123.094 Base-Backbone interact. energy: -0.634 local terms energy: -177.715687 where: bonds (distance) C4'-P energy: -43.275 bonds (distance) P-C4' energy: -34.843 flat angles C4'-P-C4' energy: -47.345 flat angles P-C4'-P energy: -28.666 tors. eta vs tors. theta energy: -23.587 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -409.588780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.588780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.939162 (E_RNA) where: Base-Base interactions energy: -247.007 where: short stacking energy: -107.676 Base-Backbone interact. energy: -1.096 local terms energy: -162.835976 where: bonds (distance) C4'-P energy: -41.082 bonds (distance) P-C4' energy: -38.143 flat angles C4'-P-C4' energy: -38.625 flat angles P-C4'-P energy: -29.175 tors. eta vs tors. theta energy: -15.811 Dist. restrs. and SS energy: 1.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -735.539405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.539405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.242130 (E_RNA) where: Base-Base interactions energy: -485.186 where: short stacking energy: -234.189 Base-Backbone interact. energy: -1.638 local terms energy: -250.418211 where: bonds (distance) C4'-P energy: -48.313 bonds (distance) P-C4' energy: -46.275 flat angles C4'-P-C4' energy: -49.392 flat angles P-C4'-P energy: -37.384 tors. eta vs tors. theta energy: -69.055 Dist. restrs. and SS energy: 1.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -717.941471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.941471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.137497 (E_RNA) where: Base-Base interactions energy: -486.342 where: short stacking energy: -186.399 Base-Backbone interact. energy: -2.273 local terms energy: -230.522324 where: bonds (distance) C4'-P energy: -45.986 bonds (distance) P-C4' energy: -46.100 flat angles C4'-P-C4' energy: -49.723 flat angles P-C4'-P energy: -33.132 tors. eta vs tors. theta energy: -55.581 Dist. restrs. and SS energy: 1.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -611.518823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.518823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.157533 (E_RNA) where: Base-Base interactions energy: -390.151 where: short stacking energy: -179.355 Base-Backbone interact. energy: -1.893 local terms energy: -220.113226 where: bonds (distance) C4'-P energy: -42.258 bonds (distance) P-C4' energy: -46.552 flat angles C4'-P-C4' energy: -39.567 flat angles P-C4'-P energy: -36.660 tors. eta vs tors. theta energy: -55.077 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -588.808074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.808074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.337815 (E_RNA) where: Base-Base interactions energy: -357.531 where: short stacking energy: -179.466 Base-Backbone interact. energy: 1.255 local terms energy: -233.061149 where: bonds (distance) C4'-P energy: -53.782 bonds (distance) P-C4' energy: -50.624 flat angles C4'-P-C4' energy: -45.129 flat angles P-C4'-P energy: -34.143 tors. eta vs tors. theta energy: -49.383 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -537.770876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.770876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.463023 (E_RNA) where: Base-Base interactions energy: -335.324 where: short stacking energy: -169.619 Base-Backbone interact. energy: -0.656 local terms energy: -202.483064 where: bonds (distance) C4'-P energy: -31.409 bonds (distance) P-C4' energy: -44.007 flat angles C4'-P-C4' energy: -50.180 flat angles P-C4'-P energy: -29.024 tors. eta vs tors. theta energy: -47.863 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -513.858409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.858409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.583421 (E_RNA) where: Base-Base interactions energy: -318.954 where: short stacking energy: -156.511 Base-Backbone interact. energy: 0.069 local terms energy: -195.698117 where: bonds (distance) C4'-P energy: -41.309 bonds (distance) P-C4' energy: -42.026 flat angles C4'-P-C4' energy: -42.343 flat angles P-C4'-P energy: -24.786 tors. eta vs tors. theta energy: -45.234 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -459.522232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.522232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.958475 (E_RNA) where: Base-Base interactions energy: -265.746 where: short stacking energy: -129.347 Base-Backbone interact. energy: 1.793 local terms energy: -196.005542 where: bonds (distance) C4'-P energy: -42.376 bonds (distance) P-C4' energy: -53.562 flat angles C4'-P-C4' energy: -42.010 flat angles P-C4'-P energy: -30.912 tors. eta vs tors. theta energy: -27.146 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -465.364624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.364624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.507836 (E_RNA) where: Base-Base interactions energy: -298.505 where: short stacking energy: -158.868 Base-Backbone interact. energy: -1.153 local terms energy: -165.850257 where: bonds (distance) C4'-P energy: -25.171 bonds (distance) P-C4' energy: -34.104 flat angles C4'-P-C4' energy: -42.365 flat angles P-C4'-P energy: -27.268 tors. eta vs tors. theta energy: -36.942 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -420.037089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.037089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.822034 (E_RNA) where: Base-Base interactions energy: -242.771 where: short stacking energy: -107.327 Base-Backbone interact. energy: 0.936 local terms energy: -178.986461 where: bonds (distance) C4'-P energy: -34.309 bonds (distance) P-C4' energy: -48.935 flat angles C4'-P-C4' energy: -45.314 flat angles P-C4'-P energy: -29.705 tors. eta vs tors. theta energy: -20.723 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -411.219818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.219818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.713896 (E_RNA) where: Base-Base interactions energy: -270.876 where: short stacking energy: -130.183 Base-Backbone interact. energy: 1.773 local terms energy: -142.610848 where: bonds (distance) C4'-P energy: -27.929 bonds (distance) P-C4' energy: -40.233 flat angles C4'-P-C4' energy: -33.096 flat angles P-C4'-P energy: -18.878 tors. eta vs tors. theta energy: -22.476 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -729.632601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.632601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.112885 (E_RNA) where: Base-Base interactions energy: -477.555 where: short stacking energy: -214.475 Base-Backbone interact. energy: -3.684 local terms energy: -249.873795 where: bonds (distance) C4'-P energy: -45.972 bonds (distance) P-C4' energy: -48.287 flat angles C4'-P-C4' energy: -55.414 flat angles P-C4'-P energy: -34.055 tors. eta vs tors. theta energy: -66.147 Dist. restrs. and SS energy: 1.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -714.974372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.974372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.974372 (E_RNA) where: Base-Base interactions energy: -478.090 where: short stacking energy: -204.226 Base-Backbone interact. energy: -2.295 local terms energy: -234.589426 where: bonds (distance) C4'-P energy: -51.059 bonds (distance) P-C4' energy: -42.484 flat angles C4'-P-C4' energy: -49.867 flat angles P-C4'-P energy: -29.302 tors. eta vs tors. theta energy: -61.878 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -645.850449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.850449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.017137 (E_RNA) where: Base-Base interactions energy: -419.939 where: short stacking energy: -188.033 Base-Backbone interact. energy: -0.699 local terms energy: -226.379126 where: bonds (distance) C4'-P energy: -48.991 bonds (distance) P-C4' energy: -40.932 flat angles C4'-P-C4' energy: -45.566 flat angles P-C4'-P energy: -30.034 tors. eta vs tors. theta energy: -60.857 Dist. restrs. and SS energy: 1.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -590.186758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.186758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.423590 (E_RNA) where: Base-Base interactions energy: -373.405 where: short stacking energy: -174.436 Base-Backbone interact. energy: -2.681 local terms energy: -214.337810 where: bonds (distance) C4'-P energy: -47.051 bonds (distance) P-C4' energy: -39.927 flat angles C4'-P-C4' energy: -47.497 flat angles P-C4'-P energy: -33.443 tors. eta vs tors. theta energy: -46.420 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -537.722941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.722941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.937751 (E_RNA) where: Base-Base interactions energy: -339.409 where: short stacking energy: -169.587 Base-Backbone interact. energy: -0.912 local terms energy: -197.616319 where: bonds (distance) C4'-P energy: -41.316 bonds (distance) P-C4' energy: -42.524 flat angles C4'-P-C4' energy: -42.700 flat angles P-C4'-P energy: -32.466 tors. eta vs tors. theta energy: -38.611 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -508.682073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.682073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.822544 (E_RNA) where: Base-Base interactions energy: -309.558 where: short stacking energy: -146.728 Base-Backbone interact. energy: 2.113 local terms energy: -201.377015 where: bonds (distance) C4'-P energy: -36.731 bonds (distance) P-C4' energy: -49.378 flat angles C4'-P-C4' energy: -40.756 flat angles P-C4'-P energy: -33.921 tors. eta vs tors. theta energy: -40.591 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -493.260493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.260493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.381382 (E_RNA) where: Base-Base interactions energy: -303.551 where: short stacking energy: -143.016 Base-Backbone interact. energy: -0.529 local terms energy: -189.301496 where: bonds (distance) C4'-P energy: -42.476 bonds (distance) P-C4' energy: -43.968 flat angles C4'-P-C4' energy: -42.251 flat angles P-C4'-P energy: -20.336 tors. eta vs tors. theta energy: -40.271 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -465.834316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.834316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.469110 (E_RNA) where: Base-Base interactions energy: -283.109 where: short stacking energy: -124.808 Base-Backbone interact. energy: 0.227 local terms energy: -183.587193 where: bonds (distance) C4'-P energy: -48.774 bonds (distance) P-C4' energy: -46.355 flat angles C4'-P-C4' energy: -34.473 flat angles P-C4'-P energy: -22.627 tors. eta vs tors. theta energy: -31.358 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -444.554773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.554773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.874577 (E_RNA) where: Base-Base interactions energy: -287.818 where: short stacking energy: -136.783 Base-Backbone interact. energy: 1.645 local terms energy: -158.701370 where: bonds (distance) C4'-P energy: -27.614 bonds (distance) P-C4' energy: -37.200 flat angles C4'-P-C4' energy: -37.043 flat angles P-C4'-P energy: -30.892 tors. eta vs tors. theta energy: -25.953 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -430.571523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.571523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.260711 (E_RNA) where: Base-Base interactions energy: -273.779 where: short stacking energy: -124.739 Base-Backbone interact. energy: 2.686 local terms energy: -160.167716 where: bonds (distance) C4'-P energy: -41.774 bonds (distance) P-C4' energy: -38.907 flat angles C4'-P-C4' energy: -35.297 flat angles P-C4'-P energy: -19.661 tors. eta vs tors. theta energy: -24.529 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -715.150696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.150696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.631196 (E_RNA) where: Base-Base interactions energy: -469.650 where: short stacking energy: -214.761 Base-Backbone interact. energy: -0.490 local terms energy: -247.490633 where: bonds (distance) C4'-P energy: -45.546 bonds (distance) P-C4' energy: -47.923 flat angles C4'-P-C4' energy: -51.244 flat angles P-C4'-P energy: -38.401 tors. eta vs tors. theta energy: -64.377 Dist. restrs. and SS energy: 2.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -710.355087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.355087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.628129 (E_RNA) where: Base-Base interactions energy: -466.410 where: short stacking energy: -218.508 Base-Backbone interact. energy: -3.057 local terms energy: -241.161658 where: bonds (distance) C4'-P energy: -38.489 bonds (distance) P-C4' energy: -45.415 flat angles C4'-P-C4' energy: -55.906 flat angles P-C4'-P energy: -30.898 tors. eta vs tors. theta energy: -70.454 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -653.177730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.177730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.678233 (E_RNA) where: Base-Base interactions energy: -418.990 where: short stacking energy: -210.886 Base-Backbone interact. energy: -0.300 local terms energy: -234.387914 where: bonds (distance) C4'-P energy: -42.071 bonds (distance) P-C4' energy: -45.985 flat angles C4'-P-C4' energy: -54.128 flat angles P-C4'-P energy: -26.809 tors. eta vs tors. theta energy: -65.396 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -603.819661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.819661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.176981 (E_RNA) where: Base-Base interactions energy: -381.654 where: short stacking energy: -191.185 Base-Backbone interact. energy: -0.143 local terms energy: -222.380241 where: bonds (distance) C4'-P energy: -44.430 bonds (distance) P-C4' energy: -50.120 flat angles C4'-P-C4' energy: -46.589 flat angles P-C4'-P energy: -31.040 tors. eta vs tors. theta energy: -50.202 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -540.609863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.609863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.791139 (E_RNA) where: Base-Base interactions energy: -331.145 where: short stacking energy: -156.081 Base-Backbone interact. energy: -0.554 local terms energy: -209.092071 where: bonds (distance) C4'-P energy: -43.071 bonds (distance) P-C4' energy: -42.522 flat angles C4'-P-C4' energy: -50.165 flat angles P-C4'-P energy: -32.479 tors. eta vs tors. theta energy: -40.855 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -507.985340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.985340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.471874 (E_RNA) where: Base-Base interactions energy: -326.533 where: short stacking energy: -168.383 Base-Backbone interact. energy: 0.362 local terms energy: -182.300624 where: bonds (distance) C4'-P energy: -38.630 bonds (distance) P-C4' energy: -43.833 flat angles C4'-P-C4' energy: -36.538 flat angles P-C4'-P energy: -26.857 tors. eta vs tors. theta energy: -36.442 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -478.635041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.635041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.140114 (E_RNA) where: Base-Base interactions energy: -288.470 where: short stacking energy: -130.239 Base-Backbone interact. energy: -0.865 local terms energy: -189.805831 where: bonds (distance) C4'-P energy: -44.504 bonds (distance) P-C4' energy: -49.727 flat angles C4'-P-C4' energy: -29.584 flat angles P-C4'-P energy: -29.838 tors. eta vs tors. theta energy: -36.152 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -442.708366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.708366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.608350 (E_RNA) where: Base-Base interactions energy: -270.285 where: short stacking energy: -129.337 Base-Backbone interact. energy: -0.899 local terms energy: -174.424225 where: bonds (distance) C4'-P energy: -38.856 bonds (distance) P-C4' energy: -41.576 flat angles C4'-P-C4' energy: -45.525 flat angles P-C4'-P energy: -20.792 tors. eta vs tors. theta energy: -27.675 Dist. restrs. and SS energy: 2.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -432.343894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.343894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.463818 (E_RNA) where: Base-Base interactions energy: -270.504 where: short stacking energy: -121.996 Base-Backbone interact. energy: -1.562 local terms energy: -161.397700 where: bonds (distance) C4'-P energy: -41.492 bonds (distance) P-C4' energy: -34.998 flat angles C4'-P-C4' energy: -30.504 flat angles P-C4'-P energy: -23.386 tors. eta vs tors. theta energy: -31.018 Dist. restrs. and SS energy: 1.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -432.741452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.741452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.075564 (E_RNA) where: Base-Base interactions energy: -272.789 where: short stacking energy: -131.501 Base-Backbone interact. energy: 0.595 local terms energy: -160.881453 where: bonds (distance) C4'-P energy: -40.457 bonds (distance) P-C4' energy: -34.933 flat angles C4'-P-C4' energy: -41.372 flat angles P-C4'-P energy: -24.320 tors. eta vs tors. theta energy: -19.800 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -729.674343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.674343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.878434 (E_RNA) where: Base-Base interactions energy: -476.284 where: short stacking energy: -225.683 Base-Backbone interact. energy: -1.855 local terms energy: -251.739464 where: bonds (distance) C4'-P energy: -46.495 bonds (distance) P-C4' energy: -52.077 flat angles C4'-P-C4' energy: -53.101 flat angles P-C4'-P energy: -41.047 tors. eta vs tors. theta energy: -59.020 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -672.664655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.664655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.066938 (E_RNA) where: Base-Base interactions energy: -430.001 where: short stacking energy: -184.844 Base-Backbone interact. energy: -3.293 local terms energy: -240.773547 where: bonds (distance) C4'-P energy: -43.575 bonds (distance) P-C4' energy: -51.637 flat angles C4'-P-C4' energy: -56.529 flat angles P-C4'-P energy: -33.318 tors. eta vs tors. theta energy: -55.715 Dist. restrs. and SS energy: 1.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -638.947327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.947327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.690390 (E_RNA) where: Base-Base interactions energy: -416.731 where: short stacking energy: -202.167 Base-Backbone interact. energy: 0.138 local terms energy: -224.097768 where: bonds (distance) C4'-P energy: -42.538 bonds (distance) P-C4' energy: -44.584 flat angles C4'-P-C4' energy: -54.639 flat angles P-C4'-P energy: -27.471 tors. eta vs tors. theta energy: -54.865 Dist. restrs. and SS energy: 1.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -571.655610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.655610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.010933 (E_RNA) where: Base-Base interactions energy: -372.789 where: short stacking energy: -171.521 Base-Backbone interact. energy: 1.566 local terms energy: -200.788269 where: bonds (distance) C4'-P energy: -47.442 bonds (distance) P-C4' energy: -36.905 flat angles C4'-P-C4' energy: -43.523 flat angles P-C4'-P energy: -32.037 tors. eta vs tors. theta energy: -40.882 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -515.146800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.146800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.609470 (E_RNA) where: Base-Base interactions energy: -317.996 where: short stacking energy: -147.349 Base-Backbone interact. energy: -0.381 local terms energy: -197.231651 where: bonds (distance) C4'-P energy: -43.524 bonds (distance) P-C4' energy: -45.864 flat angles C4'-P-C4' energy: -37.852 flat angles P-C4'-P energy: -26.059 tors. eta vs tors. theta energy: -43.933 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -526.460188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.460188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.379609 (E_RNA) where: Base-Base interactions energy: -328.913 where: short stacking energy: -165.125 Base-Backbone interact. energy: -0.251 local terms energy: -198.215893 where: bonds (distance) C4'-P energy: -43.317 bonds (distance) P-C4' energy: -37.361 flat angles C4'-P-C4' energy: -44.670 flat angles P-C4'-P energy: -21.751 tors. eta vs tors. theta energy: -51.116 Dist. restrs. and SS energy: 0.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -465.912186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.912186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.189269 (E_RNA) where: Base-Base interactions energy: -276.341 where: short stacking energy: -153.437 Base-Backbone interact. energy: -0.460 local terms energy: -189.387763 where: bonds (distance) C4'-P energy: -36.095 bonds (distance) P-C4' energy: -37.616 flat angles C4'-P-C4' energy: -39.055 flat angles P-C4'-P energy: -32.744 tors. eta vs tors. theta energy: -43.878 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -432.804800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.804800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.950030 (E_RNA) where: Base-Base interactions energy: -255.575 where: short stacking energy: -118.831 Base-Backbone interact. energy: -1.686 local terms energy: -175.689086 where: bonds (distance) C4'-P energy: -39.932 bonds (distance) P-C4' energy: -42.506 flat angles C4'-P-C4' energy: -41.046 flat angles P-C4'-P energy: -31.710 tors. eta vs tors. theta energy: -20.495 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -461.731577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.731577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.980163 (E_RNA) where: Base-Base interactions energy: -287.187 where: short stacking energy: -123.086 Base-Backbone interact. energy: 0.134 local terms energy: -175.927664 where: bonds (distance) C4'-P energy: -41.191 bonds (distance) P-C4' energy: -47.309 flat angles C4'-P-C4' energy: -36.538 flat angles P-C4'-P energy: -27.627 tors. eta vs tors. theta energy: -23.263 Dist. restrs. and SS energy: 1.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -416.845919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.845919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.054794 (E_RNA) where: Base-Base interactions energy: -255.565 where: short stacking energy: -118.931 Base-Backbone interact. energy: -1.681 local terms energy: -160.808989 where: bonds (distance) C4'-P energy: -36.015 bonds (distance) P-C4' energy: -44.483 flat angles C4'-P-C4' energy: -33.164 flat angles P-C4'-P energy: -24.932 tors. eta vs tors. theta energy: -22.215 Dist. restrs. and SS energy: 1.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -707.476170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.476170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.898248 (E_RNA) where: Base-Base interactions energy: -461.342 where: short stacking energy: -209.251 Base-Backbone interact. energy: -1.784 local terms energy: -245.771553 where: bonds (distance) C4'-P energy: -48.854 bonds (distance) P-C4' energy: -43.805 flat angles C4'-P-C4' energy: -55.382 flat angles P-C4'-P energy: -33.373 tors. eta vs tors. theta energy: -64.357 Dist. restrs. and SS energy: 1.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -677.091683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.091683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.853652 (E_RNA) where: Base-Base interactions energy: -446.803 where: short stacking energy: -202.066 Base-Backbone interact. energy: -2.824 local terms energy: -228.226048 where: bonds (distance) C4'-P energy: -42.713 bonds (distance) P-C4' energy: -49.360 flat angles C4'-P-C4' energy: -48.682 flat angles P-C4'-P energy: -27.655 tors. eta vs tors. theta energy: -59.816 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -655.152888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.152888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.206007 (E_RNA) where: Base-Base interactions energy: -434.070 where: short stacking energy: -205.269 Base-Backbone interact. energy: 0.056 local terms energy: -222.192650 where: bonds (distance) C4'-P energy: -31.221 bonds (distance) P-C4' energy: -43.692 flat angles C4'-P-C4' energy: -53.100 flat angles P-C4'-P energy: -29.128 tors. eta vs tors. theta energy: -65.051 Dist. restrs. and SS energy: 1.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -546.133796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.133796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.467891 (E_RNA) where: Base-Base interactions energy: -341.419 where: short stacking energy: -167.343 Base-Backbone interact. energy: -0.519 local terms energy: -204.530118 where: bonds (distance) C4'-P energy: -35.153 bonds (distance) P-C4' energy: -42.957 flat angles C4'-P-C4' energy: -48.451 flat angles P-C4'-P energy: -30.274 tors. eta vs tors. theta energy: -47.696 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -562.565455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.565455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.614797 (E_RNA) where: Base-Base interactions energy: -360.131 where: short stacking energy: -176.697 Base-Backbone interact. energy: 0.997 local terms energy: -205.480522 where: bonds (distance) C4'-P energy: -41.373 bonds (distance) P-C4' energy: -47.321 flat angles C4'-P-C4' energy: -45.644 flat angles P-C4'-P energy: -27.976 tors. eta vs tors. theta energy: -43.167 Dist. restrs. and SS energy: 2.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -516.737836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.737836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.305528 (E_RNA) where: Base-Base interactions energy: -326.550 where: short stacking energy: -153.253 Base-Backbone interact. energy: -0.708 local terms energy: -191.047252 where: bonds (distance) C4'-P energy: -42.478 bonds (distance) P-C4' energy: -36.381 flat angles C4'-P-C4' energy: -47.342 flat angles P-C4'-P energy: -28.094 tors. eta vs tors. theta energy: -36.753 Dist. restrs. and SS energy: 1.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -466.640772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.640772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.308595 (E_RNA) where: Base-Base interactions energy: -291.441 where: short stacking energy: -141.888 Base-Backbone interact. energy: -0.492 local terms energy: -175.375443 where: bonds (distance) C4'-P energy: -39.405 bonds (distance) P-C4' energy: -33.938 flat angles C4'-P-C4' energy: -37.394 flat angles P-C4'-P energy: -26.747 tors. eta vs tors. theta energy: -37.892 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -446.011620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.011620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.480204 (E_RNA) where: Base-Base interactions energy: -276.912 where: short stacking energy: -122.061 Base-Backbone interact. energy: 0.697 local terms energy: -170.265654 where: bonds (distance) C4'-P energy: -40.169 bonds (distance) P-C4' energy: -45.057 flat angles C4'-P-C4' energy: -42.784 flat angles P-C4'-P energy: -16.567 tors. eta vs tors. theta energy: -25.689 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -443.404026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.404026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.451279 (E_RNA) where: Base-Base interactions energy: -275.826 where: short stacking energy: -144.779 Base-Backbone interact. energy: -0.569 local terms energy: -168.055913 where: bonds (distance) C4'-P energy: -33.572 bonds (distance) P-C4' energy: -38.892 flat angles C4'-P-C4' energy: -39.634 flat angles P-C4'-P energy: -30.753 tors. eta vs tors. theta energy: -25.205 Dist. restrs. and SS energy: 1.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -425.833253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.833253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.995226 (E_RNA) where: Base-Base interactions energy: -266.027 where: short stacking energy: -128.545 Base-Backbone interact. energy: 0.596 local terms energy: -161.564083 where: bonds (distance) C4'-P energy: -38.242 bonds (distance) P-C4' energy: -38.093 flat angles C4'-P-C4' energy: -31.056 flat angles P-C4'-P energy: -22.953 tors. eta vs tors. theta energy: -31.220 Dist. restrs. and SS energy: 1.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -692.538367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.538367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.305368 (E_RNA) where: Base-Base interactions energy: -446.713 where: short stacking energy: -201.688 Base-Backbone interact. energy: -1.365 local terms energy: -245.227487 where: bonds (distance) C4'-P energy: -45.704 bonds (distance) P-C4' energy: -48.047 flat angles C4'-P-C4' energy: -48.755 flat angles P-C4'-P energy: -34.921 tors. eta vs tors. theta energy: -67.801 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -686.707766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.707766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.537478 (E_RNA) where: Base-Base interactions energy: -451.909 where: short stacking energy: -203.514 Base-Backbone interact. energy: -1.237 local terms energy: -234.392068 where: bonds (distance) C4'-P energy: -44.832 bonds (distance) P-C4' energy: -46.642 flat angles C4'-P-C4' energy: -50.513 flat angles P-C4'-P energy: -30.947 tors. eta vs tors. theta energy: -61.458 Dist. restrs. and SS energy: 0.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -655.581218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.581218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.072326 (E_RNA) where: Base-Base interactions energy: -419.314 where: short stacking energy: -193.020 Base-Backbone interact. energy: -1.099 local terms energy: -235.659537 where: bonds (distance) C4'-P energy: -47.415 bonds (distance) P-C4' energy: -47.510 flat angles C4'-P-C4' energy: -45.536 flat angles P-C4'-P energy: -39.533 tors. eta vs tors. theta energy: -55.666 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -553.985438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.985438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.059111 (E_RNA) where: Base-Base interactions energy: -349.082 where: short stacking energy: -175.441 Base-Backbone interact. energy: -0.295 local terms energy: -205.681491 where: bonds (distance) C4'-P energy: -49.413 bonds (distance) P-C4' energy: -30.499 flat angles C4'-P-C4' energy: -50.606 flat angles P-C4'-P energy: -32.626 tors. eta vs tors. theta energy: -42.537 Dist. restrs. and SS energy: 1.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -537.792093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.792093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.385720 (E_RNA) where: Base-Base interactions energy: -331.472 where: short stacking energy: -163.643 Base-Backbone interact. energy: -0.508 local terms energy: -206.405748 where: bonds (distance) C4'-P energy: -39.445 bonds (distance) P-C4' energy: -42.803 flat angles C4'-P-C4' energy: -48.760 flat angles P-C4'-P energy: -24.326 tors. eta vs tors. theta energy: -51.072 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -548.281973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.281973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.398802 (E_RNA) where: Base-Base interactions energy: -341.206 where: short stacking energy: -162.907 Base-Backbone interact. energy: -0.843 local terms energy: -206.349315 where: bonds (distance) C4'-P energy: -37.805 bonds (distance) P-C4' energy: -36.219 flat angles C4'-P-C4' energy: -53.483 flat angles P-C4'-P energy: -32.040 tors. eta vs tors. theta energy: -46.803 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -493.374264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.374264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.577039 (E_RNA) where: Base-Base interactions energy: -300.520 where: short stacking energy: -127.119 Base-Backbone interact. energy: -0.400 local terms energy: -192.656841 where: bonds (distance) C4'-P energy: -47.852 bonds (distance) P-C4' energy: -40.915 flat angles C4'-P-C4' energy: -37.040 flat angles P-C4'-P energy: -29.956 tors. eta vs tors. theta energy: -36.894 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -443.549321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.549321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.663642 (E_RNA) where: Base-Base interactions energy: -280.109 where: short stacking energy: -134.288 Base-Backbone interact. energy: -0.372 local terms energy: -164.183199 where: bonds (distance) C4'-P energy: -31.962 bonds (distance) P-C4' energy: -43.994 flat angles C4'-P-C4' energy: -36.712 flat angles P-C4'-P energy: -33.078 tors. eta vs tors. theta energy: -18.436 Dist. restrs. and SS energy: 1.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -432.089182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.089182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.715197 (E_RNA) where: Base-Base interactions energy: -270.522 where: short stacking energy: -122.979 Base-Backbone interact. energy: 3.146 local terms energy: -165.338896 where: bonds (distance) C4'-P energy: -37.048 bonds (distance) P-C4' energy: -38.489 flat angles C4'-P-C4' energy: -45.462 flat angles P-C4'-P energy: -22.551 tors. eta vs tors. theta energy: -21.789 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -456.026746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.026746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.503149 (E_RNA) where: Base-Base interactions energy: -273.361 where: short stacking energy: -135.356 Base-Backbone interact. energy: 1.199 local terms energy: -184.341087 where: bonds (distance) C4'-P energy: -33.894 bonds (distance) P-C4' energy: -49.059 flat angles C4'-P-C4' energy: -39.161 flat angles P-C4'-P energy: -30.660 tors. eta vs tors. theta energy: -31.566 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -709.177940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.177940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.133548 (E_RNA) where: Base-Base interactions energy: -474.219 where: short stacking energy: -214.057 Base-Backbone interact. energy: -0.723 local terms energy: -236.192003 where: bonds (distance) C4'-P energy: -47.812 bonds (distance) P-C4' energy: -48.348 flat angles C4'-P-C4' energy: -48.242 flat angles P-C4'-P energy: -24.446 tors. eta vs tors. theta energy: -67.343 Dist. restrs. and SS energy: 1.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -675.932321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.932321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.113921 (E_RNA) where: Base-Base interactions energy: -449.996 where: short stacking energy: -211.859 Base-Backbone interact. energy: -2.399 local terms energy: -224.718148 where: bonds (distance) C4'-P energy: -44.388 bonds (distance) P-C4' energy: -41.556 flat angles C4'-P-C4' energy: -50.340 flat angles P-C4'-P energy: -30.963 tors. eta vs tors. theta energy: -57.472 Dist. restrs. and SS energy: 1.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -656.171396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.171396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.652420 (E_RNA) where: Base-Base interactions energy: -427.925 where: short stacking energy: -202.485 Base-Backbone interact. energy: 0.042 local terms energy: -228.769710 where: bonds (distance) C4'-P energy: -44.236 bonds (distance) P-C4' energy: -47.143 flat angles C4'-P-C4' energy: -46.501 flat angles P-C4'-P energy: -34.182 tors. eta vs tors. theta energy: -56.706 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -559.973271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.973271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.288750 (E_RNA) where: Base-Base interactions energy: -349.346 where: short stacking energy: -162.916 Base-Backbone interact. energy: 0.196 local terms energy: -211.139601 where: bonds (distance) C4'-P energy: -45.062 bonds (distance) P-C4' energy: -40.581 flat angles C4'-P-C4' energy: -42.047 flat angles P-C4'-P energy: -40.191 tors. eta vs tors. theta energy: -43.259 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -516.056111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.056111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.277633 (E_RNA) where: Base-Base interactions energy: -325.963 where: short stacking energy: -160.802 Base-Backbone interact. energy: -0.604 local terms energy: -189.710524 where: bonds (distance) C4'-P energy: -43.171 bonds (distance) P-C4' energy: -37.425 flat angles C4'-P-C4' energy: -44.742 flat angles P-C4'-P energy: -32.386 tors. eta vs tors. theta energy: -31.986 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -528.919845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.919845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.461602 (E_RNA) where: Base-Base interactions energy: -330.332 where: short stacking energy: -153.162 Base-Backbone interact. energy: -1.498 local terms energy: -197.631968 where: bonds (distance) C4'-P energy: -36.884 bonds (distance) P-C4' energy: -41.592 flat angles C4'-P-C4' energy: -45.235 flat angles P-C4'-P energy: -34.943 tors. eta vs tors. theta energy: -38.978 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -512.556619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.556619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.479866 (E_RNA) where: Base-Base interactions energy: -317.560 where: short stacking energy: -154.983 Base-Backbone interact. energy: -0.630 local terms energy: -195.289706 where: bonds (distance) C4'-P energy: -45.944 bonds (distance) P-C4' energy: -37.365 flat angles C4'-P-C4' energy: -44.184 flat angles P-C4'-P energy: -29.640 tors. eta vs tors. theta energy: -38.158 Dist. restrs. and SS energy: 0.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -466.854963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.854963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.193821 (E_RNA) where: Base-Base interactions energy: -287.011 where: short stacking energy: -134.002 Base-Backbone interact. energy: -0.507 local terms energy: -180.676016 where: bonds (distance) C4'-P energy: -36.698 bonds (distance) P-C4' energy: -44.345 flat angles C4'-P-C4' energy: -46.061 flat angles P-C4'-P energy: -27.775 tors. eta vs tors. theta energy: -25.797 Dist. restrs. and SS energy: 1.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -456.821220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.821220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.454305 (E_RNA) where: Base-Base interactions energy: -271.393 where: short stacking energy: -136.778 Base-Backbone interact. energy: -0.421 local terms energy: -186.640255 where: bonds (distance) C4'-P energy: -35.444 bonds (distance) P-C4' energy: -40.337 flat angles C4'-P-C4' energy: -46.278 flat angles P-C4'-P energy: -27.338 tors. eta vs tors. theta energy: -37.244 Dist. restrs. and SS energy: 1.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -436.518230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.518230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.176851 (E_RNA) where: Base-Base interactions energy: -268.196 where: short stacking energy: -114.234 Base-Backbone interact. energy: -1.137 local terms energy: -167.844370 where: bonds (distance) C4'-P energy: -44.653 bonds (distance) P-C4' energy: -43.750 flat angles C4'-P-C4' energy: -40.300 flat angles P-C4'-P energy: -17.320 tors. eta vs tors. theta energy: -21.821 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -722.229910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.229910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.438753 (E_RNA) where: Base-Base interactions energy: -479.551 where: short stacking energy: -217.176 Base-Backbone interact. energy: -3.783 local terms energy: -239.105464 where: bonds (distance) C4'-P energy: -42.305 bonds (distance) P-C4' energy: -44.143 flat angles C4'-P-C4' energy: -52.221 flat angles P-C4'-P energy: -36.412 tors. eta vs tors. theta energy: -64.024 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -692.171410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.171410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.211172 (E_RNA) where: Base-Base interactions energy: -462.135 where: short stacking energy: -199.058 Base-Backbone interact. energy: -2.699 local terms energy: -228.377066 where: bonds (distance) C4'-P energy: -43.823 bonds (distance) P-C4' energy: -37.813 flat angles C4'-P-C4' energy: -51.856 flat angles P-C4'-P energy: -32.160 tors. eta vs tors. theta energy: -62.725 Dist. restrs. and SS energy: 1.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -641.232167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.232167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.494081 (E_RNA) where: Base-Base interactions energy: -426.552 where: short stacking energy: -195.762 Base-Backbone interact. energy: -0.312 local terms energy: -214.629503 where: bonds (distance) C4'-P energy: -37.006 bonds (distance) P-C4' energy: -44.993 flat angles C4'-P-C4' energy: -45.245 flat angles P-C4'-P energy: -27.506 tors. eta vs tors. theta energy: -59.879 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -571.395349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.395349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.583039 (E_RNA) where: Base-Base interactions energy: -380.093 where: short stacking energy: -200.413 Base-Backbone interact. energy: -0.275 local terms energy: -191.214690 where: bonds (distance) C4'-P energy: -37.997 bonds (distance) P-C4' energy: -27.839 flat angles C4'-P-C4' energy: -42.085 flat angles P-C4'-P energy: -31.297 tors. eta vs tors. theta energy: -51.997 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -583.409100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.409100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.575276 (E_RNA) where: Base-Base interactions energy: -367.747 where: short stacking energy: -183.854 Base-Backbone interact. energy: -0.514 local terms energy: -215.314228 where: bonds (distance) C4'-P energy: -49.541 bonds (distance) P-C4' energy: -39.513 flat angles C4'-P-C4' energy: -39.799 flat angles P-C4'-P energy: -32.634 tors. eta vs tors. theta energy: -53.827 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -519.358703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.358703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.737313 (E_RNA) where: Base-Base interactions energy: -332.664 where: short stacking energy: -146.425 Base-Backbone interact. energy: 1.629 local terms energy: -188.702555 where: bonds (distance) C4'-P energy: -42.765 bonds (distance) P-C4' energy: -36.738 flat angles C4'-P-C4' energy: -49.130 flat angles P-C4'-P energy: -23.182 tors. eta vs tors. theta energy: -36.888 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -486.804470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.804470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.870168 (E_RNA) where: Base-Base interactions energy: -312.671 where: short stacking energy: -139.718 Base-Backbone interact. energy: -0.614 local terms energy: -175.584651 where: bonds (distance) C4'-P energy: -41.970 bonds (distance) P-C4' energy: -28.061 flat angles C4'-P-C4' energy: -44.303 flat angles P-C4'-P energy: -33.120 tors. eta vs tors. theta energy: -28.131 Dist. restrs. and SS energy: 2.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -472.435246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.435246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.083349 (E_RNA) where: Base-Base interactions energy: -293.543 where: short stacking energy: -148.990 Base-Backbone interact. energy: -0.583 local terms energy: -178.956828 where: bonds (distance) C4'-P energy: -45.064 bonds (distance) P-C4' energy: -45.334 flat angles C4'-P-C4' energy: -37.206 flat angles P-C4'-P energy: -24.062 tors. eta vs tors. theta energy: -27.290 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -435.679604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.679604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.075723 (E_RNA) where: Base-Base interactions energy: -276.062 where: short stacking energy: -122.793 Base-Backbone interact. energy: 2.633 local terms energy: -162.647173 where: bonds (distance) C4'-P energy: -38.556 bonds (distance) P-C4' energy: -32.664 flat angles C4'-P-C4' energy: -39.853 flat angles P-C4'-P energy: -22.521 tors. eta vs tors. theta energy: -29.052 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -428.833450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.833450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.559032 (E_RNA) where: Base-Base interactions energy: -265.083 where: short stacking energy: -117.440 Base-Backbone interact. energy: -0.597 local terms energy: -163.878932 where: bonds (distance) C4'-P energy: -40.413 bonds (distance) P-C4' energy: -39.694 flat angles C4'-P-C4' energy: -33.459 flat angles P-C4'-P energy: -24.546 tors. eta vs tors. theta energy: -25.768 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -752.709350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.709350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.022874 (E_RNA) where: Base-Base interactions energy: -495.123 where: short stacking energy: -213.741 Base-Backbone interact. energy: -2.313 local terms energy: -255.586931 where: bonds (distance) C4'-P energy: -53.445 bonds (distance) P-C4' energy: -45.368 flat angles C4'-P-C4' energy: -54.936 flat angles P-C4'-P energy: -32.319 tors. eta vs tors. theta energy: -69.519 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -704.006542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.006542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.983402 (E_RNA) where: Base-Base interactions energy: -454.411 where: short stacking energy: -197.664 Base-Backbone interact. energy: -1.982 local terms energy: -248.590086 where: bonds (distance) C4'-P energy: -47.526 bonds (distance) P-C4' energy: -49.890 flat angles C4'-P-C4' energy: -51.669 flat angles P-C4'-P energy: -35.682 tors. eta vs tors. theta energy: -63.824 Dist. restrs. and SS energy: 0.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -633.456936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.456936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.952721 (E_RNA) where: Base-Base interactions energy: -397.995 where: short stacking energy: -189.383 Base-Backbone interact. energy: -1.591 local terms energy: -234.366273 where: bonds (distance) C4'-P energy: -44.639 bonds (distance) P-C4' energy: -54.884 flat angles C4'-P-C4' energy: -51.379 flat angles P-C4'-P energy: -30.270 tors. eta vs tors. theta energy: -53.195 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -603.412149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.412149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.090896 (E_RNA) where: Base-Base interactions energy: -400.004 where: short stacking energy: -192.633 Base-Backbone interact. energy: -0.247 local terms energy: -203.839260 where: bonds (distance) C4'-P energy: -45.420 bonds (distance) P-C4' energy: -46.463 flat angles C4'-P-C4' energy: -33.532 flat angles P-C4'-P energy: -27.200 tors. eta vs tors. theta energy: -51.225 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -536.628308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.628308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.896288 (E_RNA) where: Base-Base interactions energy: -325.821 where: short stacking energy: -156.362 Base-Backbone interact. energy: -1.233 local terms energy: -209.841858 where: bonds (distance) C4'-P energy: -45.871 bonds (distance) P-C4' energy: -44.774 flat angles C4'-P-C4' energy: -49.946 flat angles P-C4'-P energy: -30.132 tors. eta vs tors. theta energy: -39.119 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -529.626259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.626259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.557060 (E_RNA) where: Base-Base interactions energy: -315.027 where: short stacking energy: -162.347 Base-Backbone interact. energy: -0.772 local terms energy: -214.757957 where: bonds (distance) C4'-P energy: -48.163 bonds (distance) P-C4' energy: -38.749 flat angles C4'-P-C4' energy: -45.121 flat angles P-C4'-P energy: -32.890 tors. eta vs tors. theta energy: -49.834 Dist. restrs. and SS energy: 0.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -492.128893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.128893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.228164 (E_RNA) where: Base-Base interactions energy: -311.026 where: short stacking energy: -143.442 Base-Backbone interact. energy: -1.146 local terms energy: -180.055876 where: bonds (distance) C4'-P energy: -38.953 bonds (distance) P-C4' energy: -39.524 flat angles C4'-P-C4' energy: -42.597 flat angles P-C4'-P energy: -24.034 tors. eta vs tors. theta energy: -34.948 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -454.343214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.343214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.018215 (E_RNA) where: Base-Base interactions energy: -288.313 where: short stacking energy: -131.272 Base-Backbone interact. energy: -1.187 local terms energy: -165.518989 where: bonds (distance) C4'-P energy: -50.310 bonds (distance) P-C4' energy: -29.080 flat angles C4'-P-C4' energy: -41.512 flat angles P-C4'-P energy: -19.901 tors. eta vs tors. theta energy: -24.715 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -430.751993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.751993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.773121 (E_RNA) where: Base-Base interactions energy: -266.119 where: short stacking energy: -131.504 Base-Backbone interact. energy: 0.902 local terms energy: -167.556848 where: bonds (distance) C4'-P energy: -35.278 bonds (distance) P-C4' energy: -34.193 flat angles C4'-P-C4' energy: -43.370 flat angles P-C4'-P energy: -26.367 tors. eta vs tors. theta energy: -28.349 Dist. restrs. and SS energy: 2.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -425.964412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.964412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.285480 (E_RNA) where: Base-Base interactions energy: -271.662 where: short stacking energy: -122.281 Base-Backbone interact. energy: -1.196 local terms energy: -153.427553 where: bonds (distance) C4'-P energy: -46.558 bonds (distance) P-C4' energy: -28.173 flat angles C4'-P-C4' energy: -37.466 flat angles P-C4'-P energy: -21.825 tors. eta vs tors. theta energy: -19.405 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -749.328017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.328017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.750175 (E_RNA) where: Base-Base interactions energy: -503.853 where: short stacking energy: -216.340 Base-Backbone interact. energy: -1.530 local terms energy: -244.366352 where: bonds (distance) C4'-P energy: -45.592 bonds (distance) P-C4' energy: -52.045 flat angles C4'-P-C4' energy: -49.239 flat angles P-C4'-P energy: -34.754 tors. eta vs tors. theta energy: -62.737 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -697.210643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.210643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.783207 (E_RNA) where: Base-Base interactions energy: -449.343 where: short stacking energy: -194.159 Base-Backbone interact. energy: -1.262 local terms energy: -247.178474 where: bonds (distance) C4'-P energy: -50.917 bonds (distance) P-C4' energy: -45.155 flat angles C4'-P-C4' energy: -54.058 flat angles P-C4'-P energy: -41.149 tors. eta vs tors. theta energy: -55.899 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -631.699409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.699409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.528093 (E_RNA) where: Base-Base interactions energy: -400.183 where: short stacking energy: -195.097 Base-Backbone interact. energy: -0.919 local terms energy: -231.425765 where: bonds (distance) C4'-P energy: -44.592 bonds (distance) P-C4' energy: -45.516 flat angles C4'-P-C4' energy: -44.677 flat angles P-C4'-P energy: -39.086 tors. eta vs tors. theta energy: -57.555 Dist. restrs. and SS energy: 0.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -623.272021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.272021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.313798 (E_RNA) where: Base-Base interactions energy: -402.046 where: short stacking energy: -184.535 Base-Backbone interact. energy: -0.456 local terms energy: -220.810846 where: bonds (distance) C4'-P energy: -39.661 bonds (distance) P-C4' energy: -46.322 flat angles C4'-P-C4' energy: -49.325 flat angles P-C4'-P energy: -31.326 tors. eta vs tors. theta energy: -54.176 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -544.073742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.073742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.261488 (E_RNA) where: Base-Base interactions energy: -337.450 where: short stacking energy: -167.311 Base-Backbone interact. energy: -0.194 local terms energy: -206.617823 where: bonds (distance) C4'-P energy: -42.336 bonds (distance) P-C4' energy: -43.393 flat angles C4'-P-C4' energy: -50.833 flat angles P-C4'-P energy: -23.358 tors. eta vs tors. theta energy: -46.697 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -541.520007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.520007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.528891 (E_RNA) where: Base-Base interactions energy: -333.843 where: short stacking energy: -164.576 Base-Backbone interact. energy: -0.731 local terms energy: -207.955253 where: bonds (distance) C4'-P energy: -45.672 bonds (distance) P-C4' energy: -33.498 flat angles C4'-P-C4' energy: -45.958 flat angles P-C4'-P energy: -33.542 tors. eta vs tors. theta energy: -49.285 Dist. restrs. and SS energy: 1.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -478.573504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.573504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.923405 (E_RNA) where: Base-Base interactions energy: -303.986 where: short stacking energy: -137.018 Base-Backbone interact. energy: -1.409 local terms energy: -175.528490 where: bonds (distance) C4'-P energy: -42.420 bonds (distance) P-C4' energy: -39.123 flat angles C4'-P-C4' energy: -38.583 flat angles P-C4'-P energy: -27.427 tors. eta vs tors. theta energy: -27.975 Dist. restrs. and SS energy: 2.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -459.507442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.507442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.586819 (E_RNA) where: Base-Base interactions energy: -285.759 where: short stacking energy: -131.837 Base-Backbone interact. energy: 1.261 local terms energy: -175.088906 where: bonds (distance) C4'-P energy: -40.943 bonds (distance) P-C4' energy: -36.630 flat angles C4'-P-C4' energy: -38.765 flat angles P-C4'-P energy: -19.156 tors. eta vs tors. theta energy: -39.595 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -436.329351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.329351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.821168 (E_RNA) where: Base-Base interactions energy: -274.665 where: short stacking energy: -125.737 Base-Backbone interact. energy: -0.496 local terms energy: -161.659998 where: bonds (distance) C4'-P energy: -40.691 bonds (distance) P-C4' energy: -34.359 flat angles C4'-P-C4' energy: -42.600 flat angles P-C4'-P energy: -21.133 tors. eta vs tors. theta energy: -22.877 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -416.573838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.573838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.070309 (E_RNA) where: Base-Base interactions energy: -253.995 where: short stacking energy: -118.454 Base-Backbone interact. energy: -0.819 local terms energy: -163.256228 where: bonds (distance) C4'-P energy: -33.970 bonds (distance) P-C4' energy: -36.363 flat angles C4'-P-C4' energy: -42.763 flat angles P-C4'-P energy: -26.385 tors. eta vs tors. theta energy: -23.775 Dist. restrs. and SS energy: 1.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -768.862332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.862332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.868988 (E_RNA) where: Base-Base interactions energy: -530.855 where: short stacking energy: -216.598 Base-Backbone interact. energy: -2.114 local terms energy: -236.899436 where: bonds (distance) C4'-P energy: -41.569 bonds (distance) P-C4' energy: -46.965 flat angles C4'-P-C4' energy: -48.124 flat angles P-C4'-P energy: -36.055 tors. eta vs tors. theta energy: -64.185 Dist. restrs. and SS energy: 1.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -694.025302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.025302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.375174 (E_RNA) where: Base-Base interactions energy: -469.077 where: short stacking energy: -199.557 Base-Backbone interact. energy: -1.068 local terms energy: -224.230356 where: bonds (distance) C4'-P energy: -47.425 bonds (distance) P-C4' energy: -41.175 flat angles C4'-P-C4' energy: -55.897 flat angles P-C4'-P energy: -19.161 tors. eta vs tors. theta energy: -60.571 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -641.712979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.712979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.238627 (E_RNA) where: Base-Base interactions energy: -420.402 where: short stacking energy: -203.908 Base-Backbone interact. energy: -0.885 local terms energy: -220.951608 where: bonds (distance) C4'-P energy: -41.952 bonds (distance) P-C4' energy: -45.806 flat angles C4'-P-C4' energy: -46.766 flat angles P-C4'-P energy: -27.684 tors. eta vs tors. theta energy: -58.744 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -622.400203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.400203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.456757 (E_RNA) where: Base-Base interactions energy: -380.093 where: short stacking energy: -167.349 Base-Backbone interact. energy: -1.205 local terms energy: -241.158723 where: bonds (distance) C4'-P energy: -50.429 bonds (distance) P-C4' energy: -54.491 flat angles C4'-P-C4' energy: -49.145 flat angles P-C4'-P energy: -37.660 tors. eta vs tors. theta energy: -49.433 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -540.121023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.121023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.427916 (E_RNA) where: Base-Base interactions energy: -341.658 where: short stacking energy: -171.037 Base-Backbone interact. energy: -0.407 local terms energy: -198.363063 where: bonds (distance) C4'-P energy: -37.565 bonds (distance) P-C4' energy: -42.905 flat angles C4'-P-C4' energy: -41.466 flat angles P-C4'-P energy: -27.025 tors. eta vs tors. theta energy: -49.403 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -510.748193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.748193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.459714 (E_RNA) where: Base-Base interactions energy: -326.058 where: short stacking energy: -154.937 Base-Backbone interact. energy: -2.066 local terms energy: -183.335371 where: bonds (distance) C4'-P energy: -39.361 bonds (distance) P-C4' energy: -35.134 flat angles C4'-P-C4' energy: -36.628 flat angles P-C4'-P energy: -29.875 tors. eta vs tors. theta energy: -42.337 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -474.873819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.873819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.289303 (E_RNA) where: Base-Base interactions energy: -293.317 where: short stacking energy: -136.928 Base-Backbone interact. energy: 0.766 local terms energy: -182.738184 where: bonds (distance) C4'-P energy: -39.905 bonds (distance) P-C4' energy: -40.002 flat angles C4'-P-C4' energy: -46.380 flat angles P-C4'-P energy: -25.927 tors. eta vs tors. theta energy: -30.524 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -467.861905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.861905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.023785 (E_RNA) where: Base-Base interactions energy: -281.044 where: short stacking energy: -147.103 Base-Backbone interact. energy: -0.695 local terms energy: -186.285647 where: bonds (distance) C4'-P energy: -46.171 bonds (distance) P-C4' energy: -37.091 flat angles C4'-P-C4' energy: -40.142 flat angles P-C4'-P energy: -23.751 tors. eta vs tors. theta energy: -39.130 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -426.506702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.506702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.188983 (E_RNA) where: Base-Base interactions energy: -276.712 where: short stacking energy: -126.090 Base-Backbone interact. energy: -0.043 local terms energy: -150.433780 where: bonds (distance) C4'-P energy: -28.944 bonds (distance) P-C4' energy: -41.323 flat angles C4'-P-C4' energy: -36.245 flat angles P-C4'-P energy: -22.484 tors. eta vs tors. theta energy: -21.438 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -410.469424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.469424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.739883 (E_RNA) where: Base-Base interactions energy: -245.568 where: short stacking energy: -110.815 Base-Backbone interact. energy: 1.373 local terms energy: -168.545116 where: bonds (distance) C4'-P energy: -41.722 bonds (distance) P-C4' energy: -35.964 flat angles C4'-P-C4' energy: -45.324 flat angles P-C4'-P energy: -25.018 tors. eta vs tors. theta energy: -20.517 Dist. restrs. and SS energy: 2.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -746.310302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.310302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.860419 (E_RNA) where: Base-Base interactions energy: -515.405 where: short stacking energy: -215.179 Base-Backbone interact. energy: -1.896 local terms energy: -229.559051 where: bonds (distance) C4'-P energy: -46.396 bonds (distance) P-C4' energy: -44.889 flat angles C4'-P-C4' energy: -47.051 flat angles P-C4'-P energy: -26.669 tors. eta vs tors. theta energy: -64.554 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -684.554362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.554362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.332564 (E_RNA) where: Base-Base interactions energy: -452.077 where: short stacking energy: -220.304 Base-Backbone interact. energy: -1.734 local terms energy: -231.522199 where: bonds (distance) C4'-P energy: -48.915 bonds (distance) P-C4' energy: -42.130 flat angles C4'-P-C4' energy: -48.177 flat angles P-C4'-P energy: -29.097 tors. eta vs tors. theta energy: -63.204 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -649.343975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.343975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.376268 (E_RNA) where: Base-Base interactions energy: -425.600 where: short stacking energy: -193.034 Base-Backbone interact. energy: 3.295 local terms energy: -228.071086 where: bonds (distance) C4'-P energy: -46.250 bonds (distance) P-C4' energy: -43.881 flat angles C4'-P-C4' energy: -43.367 flat angles P-C4'-P energy: -34.265 tors. eta vs tors. theta energy: -60.309 Dist. restrs. and SS energy: 1.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -617.542641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.542641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.137273 (E_RNA) where: Base-Base interactions energy: -395.766 where: short stacking energy: -187.007 Base-Backbone interact. energy: -0.482 local terms energy: -221.888933 where: bonds (distance) C4'-P energy: -42.974 bonds (distance) P-C4' energy: -45.332 flat angles C4'-P-C4' energy: -45.171 flat angles P-C4'-P energy: -34.347 tors. eta vs tors. theta energy: -54.064 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -544.464837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.464837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.562114 (E_RNA) where: Base-Base interactions energy: -336.669 where: short stacking energy: -175.463 Base-Backbone interact. energy: -0.684 local terms energy: -207.209221 where: bonds (distance) C4'-P energy: -52.820 bonds (distance) P-C4' energy: -33.131 flat angles C4'-P-C4' energy: -48.574 flat angles P-C4'-P energy: -28.964 tors. eta vs tors. theta energy: -43.720 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -518.485948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.485948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.376393 (E_RNA) where: Base-Base interactions energy: -323.274 where: short stacking energy: -156.281 Base-Backbone interact. energy: 0.205 local terms energy: -196.307271 where: bonds (distance) C4'-P energy: -38.466 bonds (distance) P-C4' energy: -35.051 flat angles C4'-P-C4' energy: -51.689 flat angles P-C4'-P energy: -30.360 tors. eta vs tors. theta energy: -40.742 Dist. restrs. and SS energy: 0.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -502.035654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.035654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.268063 (E_RNA) where: Base-Base interactions energy: -299.961 where: short stacking energy: -142.377 Base-Backbone interact. energy: -1.173 local terms energy: -201.133891 where: bonds (distance) C4'-P energy: -42.577 bonds (distance) P-C4' energy: -43.112 flat angles C4'-P-C4' energy: -47.833 flat angles P-C4'-P energy: -30.910 tors. eta vs tors. theta energy: -36.702 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -452.917037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.917037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.098469 (E_RNA) where: Base-Base interactions energy: -271.950 where: short stacking energy: -129.676 Base-Backbone interact. energy: 0.548 local terms energy: -181.696471 where: bonds (distance) C4'-P energy: -34.475 bonds (distance) P-C4' energy: -43.318 flat angles C4'-P-C4' energy: -43.164 flat angles P-C4'-P energy: -28.797 tors. eta vs tors. theta energy: -31.943 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -431.175838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.175838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.030077 (E_RNA) where: Base-Base interactions energy: -270.380 where: short stacking energy: -133.501 Base-Backbone interact. energy: -0.426 local terms energy: -161.224165 where: bonds (distance) C4'-P energy: -30.436 bonds (distance) P-C4' energy: -38.031 flat angles C4'-P-C4' energy: -40.475 flat angles P-C4'-P energy: -24.159 tors. eta vs tors. theta energy: -28.124 Dist. restrs. and SS energy: 0.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -415.596795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.596795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.104515 (E_RNA) where: Base-Base interactions energy: -255.172 where: short stacking energy: -129.102 Base-Backbone interact. energy: -0.227 local terms energy: -160.705496 where: bonds (distance) C4'-P energy: -38.053 bonds (distance) P-C4' energy: -39.243 flat angles C4'-P-C4' energy: -36.425 flat angles P-C4'-P energy: -21.045 tors. eta vs tors. theta energy: -25.939 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -759.918662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.918662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.763795 (E_RNA) where: Base-Base interactions energy: -510.519 where: short stacking energy: -214.762 Base-Backbone interact. energy: -3.465 local terms energy: -246.780101 where: bonds (distance) C4'-P energy: -40.176 bonds (distance) P-C4' energy: -48.635 flat angles C4'-P-C4' energy: -51.153 flat angles P-C4'-P energy: -38.420 tors. eta vs tors. theta energy: -68.396 Dist. restrs. and SS energy: 0.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -693.274890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.274890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.637834 (E_RNA) where: Base-Base interactions energy: -463.533 where: short stacking energy: -202.012 Base-Backbone interact. energy: -3.334 local terms energy: -226.771522 where: bonds (distance) C4'-P energy: -46.590 bonds (distance) P-C4' energy: -46.633 flat angles C4'-P-C4' energy: -47.818 flat angles P-C4'-P energy: -37.720 tors. eta vs tors. theta energy: -48.011 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -633.588009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.588009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.461774 (E_RNA) where: Base-Base interactions energy: -413.053 where: short stacking energy: -183.829 Base-Backbone interact. energy: -2.134 local terms energy: -219.275108 where: bonds (distance) C4'-P energy: -47.189 bonds (distance) P-C4' energy: -42.958 flat angles C4'-P-C4' energy: -47.069 flat angles P-C4'-P energy: -28.418 tors. eta vs tors. theta energy: -53.640 Dist. restrs. and SS energy: 0.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -589.627485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.627485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.587121 (E_RNA) where: Base-Base interactions energy: -371.903 where: short stacking energy: -172.616 Base-Backbone interact. energy: -0.835 local terms energy: -217.849262 where: bonds (distance) C4'-P energy: -51.516 bonds (distance) P-C4' energy: -42.575 flat angles C4'-P-C4' energy: -46.813 flat angles P-C4'-P energy: -27.089 tors. eta vs tors. theta energy: -49.856 Dist. restrs. and SS energy: 0.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -557.380275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.380275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.725204 (E_RNA) where: Base-Base interactions energy: -345.470 where: short stacking energy: -177.338 Base-Backbone interact. energy: -0.722 local terms energy: -211.533575 where: bonds (distance) C4'-P energy: -38.055 bonds (distance) P-C4' energy: -45.150 flat angles C4'-P-C4' energy: -44.091 flat angles P-C4'-P energy: -34.307 tors. eta vs tors. theta energy: -49.931 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -497.772966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.772966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.861018 (E_RNA) where: Base-Base interactions energy: -321.370 where: short stacking energy: -155.039 Base-Backbone interact. energy: 2.187 local terms energy: -178.677662 where: bonds (distance) C4'-P energy: -37.387 bonds (distance) P-C4' energy: -38.537 flat angles C4'-P-C4' energy: -43.905 flat angles P-C4'-P energy: -29.431 tors. eta vs tors. theta energy: -29.418 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -483.652558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.652558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.008489 (E_RNA) where: Base-Base interactions energy: -295.328 where: short stacking energy: -141.055 Base-Backbone interact. energy: -0.824 local terms energy: -187.856647 where: bonds (distance) C4'-P energy: -45.462 bonds (distance) P-C4' energy: -35.142 flat angles C4'-P-C4' energy: -47.000 flat angles P-C4'-P energy: -23.142 tors. eta vs tors. theta energy: -37.110 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -442.386266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.386266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.871876 (E_RNA) where: Base-Base interactions energy: -286.234 where: short stacking energy: -129.104 Base-Backbone interact. energy: 2.678 local terms energy: -159.316007 where: bonds (distance) C4'-P energy: -33.916 bonds (distance) P-C4' energy: -34.228 flat angles C4'-P-C4' energy: -48.399 flat angles P-C4'-P energy: -16.857 tors. eta vs tors. theta energy: -25.916 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -440.727528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.727528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.168543 (E_RNA) where: Base-Base interactions energy: -280.769 where: short stacking energy: -138.872 Base-Backbone interact. energy: -0.785 local terms energy: -159.614876 where: bonds (distance) C4'-P energy: -16.975 bonds (distance) P-C4' energy: -37.753 flat angles C4'-P-C4' energy: -50.454 flat angles P-C4'-P energy: -28.655 tors. eta vs tors. theta energy: -25.778 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -447.606799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.606799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.410451 (E_RNA) where: Base-Base interactions energy: -281.564 where: short stacking energy: -129.480 Base-Backbone interact. energy: 0.134 local terms energy: -166.979621 where: bonds (distance) C4'-P energy: -40.992 bonds (distance) P-C4' energy: -38.358 flat angles C4'-P-C4' energy: -30.669 flat angles P-C4'-P energy: -26.663 tors. eta vs tors. theta energy: -30.298 Dist. restrs. and SS energy: 0.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -768.322761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.322761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.688699 (E_RNA) where: Base-Base interactions energy: -508.597 where: short stacking energy: -214.151 Base-Backbone interact. energy: -3.567 local terms energy: -256.525203 where: bonds (distance) C4'-P energy: -48.706 bonds (distance) P-C4' energy: -51.581 flat angles C4'-P-C4' energy: -49.661 flat angles P-C4'-P energy: -36.181 tors. eta vs tors. theta energy: -70.396 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -679.822832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.822832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.048305 (E_RNA) where: Base-Base interactions energy: -439.232 where: short stacking energy: -208.256 Base-Backbone interact. energy: -2.068 local terms energy: -238.748490 where: bonds (distance) C4'-P energy: -46.120 bonds (distance) P-C4' energy: -44.511 flat angles C4'-P-C4' energy: -47.038 flat angles P-C4'-P energy: -38.336 tors. eta vs tors. theta energy: -62.743 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -635.713956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.713956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.077931 (E_RNA) where: Base-Base interactions energy: -425.883 where: short stacking energy: -178.011 Base-Backbone interact. energy: -2.062 local terms energy: -208.133398 where: bonds (distance) C4'-P energy: -35.786 bonds (distance) P-C4' energy: -42.820 flat angles C4'-P-C4' energy: -52.971 flat angles P-C4'-P energy: -20.957 tors. eta vs tors. theta energy: -55.600 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -610.146124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.146124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.102102 (E_RNA) where: Base-Base interactions energy: -397.464 where: short stacking energy: -183.712 Base-Backbone interact. energy: 1.183 local terms energy: -215.821481 where: bonds (distance) C4'-P energy: -40.873 bonds (distance) P-C4' energy: -43.380 flat angles C4'-P-C4' energy: -44.699 flat angles P-C4'-P energy: -28.945 tors. eta vs tors. theta energy: -57.924 Dist. restrs. and SS energy: 1.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -538.020384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.020384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.204038 (E_RNA) where: Base-Base interactions energy: -343.487 where: short stacking energy: -174.896 Base-Backbone interact. energy: 1.889 local terms energy: -196.606121 where: bonds (distance) C4'-P energy: -39.477 bonds (distance) P-C4' energy: -33.043 flat angles C4'-P-C4' energy: -41.433 flat angles P-C4'-P energy: -36.837 tors. eta vs tors. theta energy: -45.817 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -504.827132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.827132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.853710 (E_RNA) where: Base-Base interactions energy: -321.264 where: short stacking energy: -166.879 Base-Backbone interact. energy: 0.819 local terms energy: -185.408437 where: bonds (distance) C4'-P energy: -36.150 bonds (distance) P-C4' energy: -38.851 flat angles C4'-P-C4' energy: -41.906 flat angles P-C4'-P energy: -27.671 tors. eta vs tors. theta energy: -40.831 Dist. restrs. and SS energy: 1.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -460.395074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.395074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.954892 (E_RNA) where: Base-Base interactions energy: -283.998 where: short stacking energy: -129.453 Base-Backbone interact. energy: -0.902 local terms energy: -176.054664 where: bonds (distance) C4'-P energy: -35.767 bonds (distance) P-C4' energy: -42.751 flat angles C4'-P-C4' energy: -42.033 flat angles P-C4'-P energy: -33.073 tors. eta vs tors. theta energy: -22.429 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -468.457917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.457917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.923254 (E_RNA) where: Base-Base interactions energy: -280.225 where: short stacking energy: -134.039 Base-Backbone interact. energy: -1.323 local terms energy: -187.375619 where: bonds (distance) C4'-P energy: -34.896 bonds (distance) P-C4' energy: -43.552 flat angles C4'-P-C4' energy: -46.212 flat angles P-C4'-P energy: -31.546 tors. eta vs tors. theta energy: -31.171 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -447.522217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.522217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.943673 (E_RNA) where: Base-Base interactions energy: -273.137 where: short stacking energy: -118.720 Base-Backbone interact. energy: 0.165 local terms energy: -174.972265 where: bonds (distance) C4'-P energy: -41.104 bonds (distance) P-C4' energy: -31.436 flat angles C4'-P-C4' energy: -41.059 flat angles P-C4'-P energy: -31.669 tors. eta vs tors. theta energy: -29.704 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -433.182601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.182601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.739789 (E_RNA) where: Base-Base interactions energy: -275.840 where: short stacking energy: -108.118 Base-Backbone interact. energy: 1.121 local terms energy: -159.020446 where: bonds (distance) C4'-P energy: -35.752 bonds (distance) P-C4' energy: -46.342 flat angles C4'-P-C4' energy: -43.061 flat angles P-C4'-P energy: -13.735 tors. eta vs tors. theta energy: -20.130 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -772.111890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.111890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.252836 (E_RNA) where: Base-Base interactions energy: -513.673 where: short stacking energy: -219.315 Base-Backbone interact. energy: -1.262 local terms energy: -257.317998 where: bonds (distance) C4'-P energy: -48.180 bonds (distance) P-C4' energy: -51.322 flat angles C4'-P-C4' energy: -52.241 flat angles P-C4'-P energy: -34.196 tors. eta vs tors. theta energy: -71.380 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -678.816446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.816446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.038938 (E_RNA) where: Base-Base interactions energy: -451.123 where: short stacking energy: -209.295 Base-Backbone interact. energy: -3.513 local terms energy: -224.402845 where: bonds (distance) C4'-P energy: -40.821 bonds (distance) P-C4' energy: -43.814 flat angles C4'-P-C4' energy: -56.063 flat angles P-C4'-P energy: -31.803 tors. eta vs tors. theta energy: -51.902 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -626.772361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.772361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.069996 (E_RNA) where: Base-Base interactions energy: -411.613 where: short stacking energy: -178.950 Base-Backbone interact. energy: 0.426 local terms energy: -215.883503 where: bonds (distance) C4'-P energy: -46.201 bonds (distance) P-C4' energy: -49.953 flat angles C4'-P-C4' energy: -42.515 flat angles P-C4'-P energy: -33.720 tors. eta vs tors. theta energy: -43.495 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -633.492562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.492562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.204854 (E_RNA) where: Base-Base interactions energy: -423.845 where: short stacking energy: -200.295 Base-Backbone interact. energy: -1.314 local terms energy: -209.046435 where: bonds (distance) C4'-P energy: -39.241 bonds (distance) P-C4' energy: -42.733 flat angles C4'-P-C4' energy: -43.461 flat angles P-C4'-P energy: -26.042 tors. eta vs tors. theta energy: -57.570 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -570.632463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.632463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.653626 (E_RNA) where: Base-Base interactions energy: -351.040 where: short stacking energy: -173.645 Base-Backbone interact. energy: -0.269 local terms energy: -219.343935 where: bonds (distance) C4'-P energy: -47.847 bonds (distance) P-C4' energy: -43.400 flat angles C4'-P-C4' energy: -48.212 flat angles P-C4'-P energy: -32.574 tors. eta vs tors. theta energy: -47.312 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -544.216046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.216046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.582822 (E_RNA) where: Base-Base interactions energy: -343.697 where: short stacking energy: -169.646 Base-Backbone interact. energy: -1.659 local terms energy: -199.226343 where: bonds (distance) C4'-P energy: -43.523 bonds (distance) P-C4' energy: -41.298 flat angles C4'-P-C4' energy: -44.753 flat angles P-C4'-P energy: -21.933 tors. eta vs tors. theta energy: -47.719 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -458.842267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.842267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.187315 (E_RNA) where: Base-Base interactions energy: -284.922 where: short stacking energy: -128.083 Base-Backbone interact. energy: 0.988 local terms energy: -175.252794 where: bonds (distance) C4'-P energy: -40.827 bonds (distance) P-C4' energy: -40.957 flat angles C4'-P-C4' energy: -47.025 flat angles P-C4'-P energy: -24.697 tors. eta vs tors. theta energy: -21.747 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -471.172351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.172351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.758848 (E_RNA) where: Base-Base interactions energy: -286.503 where: short stacking energy: -133.964 Base-Backbone interact. energy: -0.647 local terms energy: -184.608687 where: bonds (distance) C4'-P energy: -51.329 bonds (distance) P-C4' energy: -43.543 flat angles C4'-P-C4' energy: -45.218 flat angles P-C4'-P energy: -13.581 tors. eta vs tors. theta energy: -30.938 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -442.861512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.861512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.900157 (E_RNA) where: Base-Base interactions energy: -286.820 where: short stacking energy: -136.715 Base-Backbone interact. energy: -1.135 local terms energy: -155.944857 where: bonds (distance) C4'-P energy: -35.040 bonds (distance) P-C4' energy: -32.005 flat angles C4'-P-C4' energy: -37.785 flat angles P-C4'-P energy: -26.692 tors. eta vs tors. theta energy: -24.422 Dist. restrs. and SS energy: 1.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -418.950855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.950855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.906511 (E_RNA) where: Base-Base interactions energy: -245.637 where: short stacking energy: -115.450 Base-Backbone interact. energy: -0.668 local terms energy: -173.602265 where: bonds (distance) C4'-P energy: -40.124 bonds (distance) P-C4' energy: -47.929 flat angles C4'-P-C4' energy: -40.034 flat angles P-C4'-P energy: -25.769 tors. eta vs tors. theta energy: -19.746 Dist. restrs. and SS energy: 0.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -778.227898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.227898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.914304 (E_RNA) where: Base-Base interactions energy: -518.484 where: short stacking energy: -232.745 Base-Backbone interact. energy: -3.138 local terms energy: -257.292182 where: bonds (distance) C4'-P energy: -50.109 bonds (distance) P-C4' energy: -51.016 flat angles C4'-P-C4' energy: -49.996 flat angles P-C4'-P energy: -32.662 tors. eta vs tors. theta energy: -73.509 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -661.080963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.080963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.443587 (E_RNA) where: Base-Base interactions energy: -429.322 where: short stacking energy: -202.163 Base-Backbone interact. energy: -1.663 local terms energy: -230.459004 where: bonds (distance) C4'-P energy: -48.010 bonds (distance) P-C4' energy: -45.296 flat angles C4'-P-C4' energy: -50.020 flat angles P-C4'-P energy: -29.193 tors. eta vs tors. theta energy: -57.940 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -661.827501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.827501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.310998 (E_RNA) where: Base-Base interactions energy: -429.067 where: short stacking energy: -184.704 Base-Backbone interact. energy: -0.815 local terms energy: -232.429059 where: bonds (distance) C4'-P energy: -47.521 bonds (distance) P-C4' energy: -46.001 flat angles C4'-P-C4' energy: -46.324 flat angles P-C4'-P energy: -37.640 tors. eta vs tors. theta energy: -54.943 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -621.140929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.140929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.472608 (E_RNA) where: Base-Base interactions energy: -396.210 where: short stacking energy: -182.391 Base-Backbone interact. energy: -0.565 local terms energy: -224.697335 where: bonds (distance) C4'-P energy: -41.001 bonds (distance) P-C4' energy: -50.721 flat angles C4'-P-C4' energy: -46.865 flat angles P-C4'-P energy: -39.591 tors. eta vs tors. theta energy: -46.519 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -559.471460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.471460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.583520 (E_RNA) where: Base-Base interactions energy: -347.922 where: short stacking energy: -167.612 Base-Backbone interact. energy: -2.927 local terms energy: -208.733860 where: bonds (distance) C4'-P energy: -44.500 bonds (distance) P-C4' energy: -44.642 flat angles C4'-P-C4' energy: -43.387 flat angles P-C4'-P energy: -29.079 tors. eta vs tors. theta energy: -47.127 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -513.819899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.819899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.282311 (E_RNA) where: Base-Base interactions energy: -311.540 where: short stacking energy: -142.712 Base-Backbone interact. energy: -0.692 local terms energy: -202.050354 where: bonds (distance) C4'-P energy: -48.677 bonds (distance) P-C4' energy: -48.950 flat angles C4'-P-C4' energy: -35.784 flat angles P-C4'-P energy: -28.339 tors. eta vs tors. theta energy: -40.301 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -501.389960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.389960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.265658 (E_RNA) where: Base-Base interactions energy: -302.492 where: short stacking energy: -150.776 Base-Backbone interact. energy: 0.298 local terms energy: -200.072007 where: bonds (distance) C4'-P energy: -41.182 bonds (distance) P-C4' energy: -38.305 flat angles C4'-P-C4' energy: -41.984 flat angles P-C4'-P energy: -33.106 tors. eta vs tors. theta energy: -45.495 Dist. restrs. and SS energy: 0.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -469.534665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.534665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.753151 (E_RNA) where: Base-Base interactions energy: -288.473 where: short stacking energy: -129.831 Base-Backbone interact. energy: -1.299 local terms energy: -179.981558 where: bonds (distance) C4'-P energy: -38.002 bonds (distance) P-C4' energy: -44.457 flat angles C4'-P-C4' energy: -40.243 flat angles P-C4'-P energy: -25.969 tors. eta vs tors. theta energy: -31.311 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -436.437946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.437946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.568730 (E_RNA) where: Base-Base interactions energy: -278.413 where: short stacking energy: -122.651 Base-Backbone interact. energy: 0.747 local terms energy: -158.902249 where: bonds (distance) C4'-P energy: -27.954 bonds (distance) P-C4' energy: -40.480 flat angles C4'-P-C4' energy: -36.307 flat angles P-C4'-P energy: -28.957 tors. eta vs tors. theta energy: -25.204 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -428.840014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.840014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.563196 (E_RNA) where: Base-Base interactions energy: -271.128 where: short stacking energy: -121.835 Base-Backbone interact. energy: -0.277 local terms energy: -158.158392 where: bonds (distance) C4'-P energy: -33.035 bonds (distance) P-C4' energy: -37.281 flat angles C4'-P-C4' energy: -32.373 flat angles P-C4'-P energy: -24.390 tors. eta vs tors. theta energy: -31.079 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -773.668309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.668309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.608880 (E_RNA) where: Base-Base interactions energy: -516.593 where: short stacking energy: -228.536 Base-Backbone interact. energy: -5.146 local terms energy: -252.869793 where: bonds (distance) C4'-P energy: -46.796 bonds (distance) P-C4' energy: -48.835 flat angles C4'-P-C4' energy: -52.031 flat angles P-C4'-P energy: -36.326 tors. eta vs tors. theta energy: -68.883 Dist. restrs. and SS energy: 0.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -695.655835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.655835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.218856 (E_RNA) where: Base-Base interactions energy: -457.411 where: short stacking energy: -198.420 Base-Backbone interact. energy: -1.303 local terms energy: -237.505494 where: bonds (distance) C4'-P energy: -41.439 bonds (distance) P-C4' energy: -52.959 flat angles C4'-P-C4' energy: -53.531 flat angles P-C4'-P energy: -30.534 tors. eta vs tors. theta energy: -59.043 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -625.633835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.633835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.743281 (E_RNA) where: Base-Base interactions energy: -396.725 where: short stacking energy: -190.364 Base-Backbone interact. energy: -1.067 local terms energy: -227.951064 where: bonds (distance) C4'-P energy: -41.141 bonds (distance) P-C4' energy: -49.855 flat angles C4'-P-C4' energy: -49.410 flat angles P-C4'-P energy: -33.098 tors. eta vs tors. theta energy: -54.448 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -602.666562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.666562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.007924 (E_RNA) where: Base-Base interactions energy: -392.106 where: short stacking energy: -165.419 Base-Backbone interact. energy: -0.281 local terms energy: -210.620912 where: bonds (distance) C4'-P energy: -44.981 bonds (distance) P-C4' energy: -48.965 flat angles C4'-P-C4' energy: -43.470 flat angles P-C4'-P energy: -32.859 tors. eta vs tors. theta energy: -40.346 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -510.162918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.162918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.504472 (E_RNA) where: Base-Base interactions energy: -322.285 where: short stacking energy: -158.196 Base-Backbone interact. energy: -0.465 local terms energy: -187.754555 where: bonds (distance) C4'-P energy: -42.912 bonds (distance) P-C4' energy: -34.164 flat angles C4'-P-C4' energy: -48.184 flat angles P-C4'-P energy: -21.129 tors. eta vs tors. theta energy: -41.366 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -504.918150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.918150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.918150 (E_RNA) where: Base-Base interactions energy: -326.727 where: short stacking energy: -151.379 Base-Backbone interact. energy: 1.009 local terms energy: -179.200260 where: bonds (distance) C4'-P energy: -41.507 bonds (distance) P-C4' energy: -28.460 flat angles C4'-P-C4' energy: -42.468 flat angles P-C4'-P energy: -31.974 tors. eta vs tors. theta energy: -34.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -496.836327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.836327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.233801 (E_RNA) where: Base-Base interactions energy: -323.786 where: short stacking energy: -155.718 Base-Backbone interact. energy: 1.860 local terms energy: -175.308064 where: bonds (distance) C4'-P energy: -38.190 bonds (distance) P-C4' energy: -35.246 flat angles C4'-P-C4' energy: -47.081 flat angles P-C4'-P energy: -21.939 tors. eta vs tors. theta energy: -32.852 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -470.479565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.479565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.879382 (E_RNA) where: Base-Base interactions energy: -303.962 where: short stacking energy: -141.883 Base-Backbone interact. energy: -0.008 local terms energy: -166.909006 where: bonds (distance) C4'-P energy: -33.799 bonds (distance) P-C4' energy: -40.924 flat angles C4'-P-C4' energy: -40.450 flat angles P-C4'-P energy: -19.090 tors. eta vs tors. theta energy: -32.646 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -446.874597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.874597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.598550 (E_RNA) where: Base-Base interactions energy: -276.356 where: short stacking energy: -140.345 Base-Backbone interact. energy: 0.499 local terms energy: -171.741455 where: bonds (distance) C4'-P energy: -37.274 bonds (distance) P-C4' energy: -42.832 flat angles C4'-P-C4' energy: -36.921 flat angles P-C4'-P energy: -16.857 tors. eta vs tors. theta energy: -37.858 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -416.866442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.866442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.087685 (E_RNA) where: Base-Base interactions energy: -260.723 where: short stacking energy: -109.970 Base-Backbone interact. energy: -0.218 local terms energy: -157.146538 where: bonds (distance) C4'-P energy: -41.906 bonds (distance) P-C4' energy: -36.066 flat angles C4'-P-C4' energy: -30.313 flat angles P-C4'-P energy: -28.934 tors. eta vs tors. theta energy: -19.928 Dist. restrs. and SS energy: 1.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -757.704553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.704553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.010764 (E_RNA) where: Base-Base interactions energy: -504.418 where: short stacking energy: -217.016 Base-Backbone interact. energy: -1.757 local terms energy: -251.836375 where: bonds (distance) C4'-P energy: -46.055 bonds (distance) P-C4' energy: -43.432 flat angles C4'-P-C4' energy: -56.065 flat angles P-C4'-P energy: -36.184 tors. eta vs tors. theta energy: -70.100 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -673.902603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.902603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.435112 (E_RNA) where: Base-Base interactions energy: -447.232 where: short stacking energy: -205.415 Base-Backbone interact. energy: -1.376 local terms energy: -225.827094 where: bonds (distance) C4'-P energy: -47.607 bonds (distance) P-C4' energy: -44.979 flat angles C4'-P-C4' energy: -40.204 flat angles P-C4'-P energy: -31.990 tors. eta vs tors. theta energy: -61.047 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -657.898406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.898406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.405287 (E_RNA) where: Base-Base interactions energy: -430.272 where: short stacking energy: -200.826 Base-Backbone interact. energy: 0.967 local terms energy: -229.100573 where: bonds (distance) C4'-P energy: -50.902 bonds (distance) P-C4' energy: -38.717 flat angles C4'-P-C4' energy: -46.871 flat angles P-C4'-P energy: -32.019 tors. eta vs tors. theta energy: -60.591 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -611.898935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.898935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.107180 (E_RNA) where: Base-Base interactions energy: -402.235 where: short stacking energy: -192.389 Base-Backbone interact. energy: -0.293 local terms energy: -209.579331 where: bonds (distance) C4'-P energy: -41.181 bonds (distance) P-C4' energy: -40.962 flat angles C4'-P-C4' energy: -47.583 flat angles P-C4'-P energy: -26.125 tors. eta vs tors. theta energy: -53.728 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -534.169122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.169122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.846700 (E_RNA) where: Base-Base interactions energy: -340.338 where: short stacking energy: -171.520 Base-Backbone interact. energy: -0.827 local terms energy: -193.681659 where: bonds (distance) C4'-P energy: -35.355 bonds (distance) P-C4' energy: -41.007 flat angles C4'-P-C4' energy: -46.723 flat angles P-C4'-P energy: -28.569 tors. eta vs tors. theta energy: -42.028 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -506.418837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.418837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.695236 (E_RNA) where: Base-Base interactions energy: -304.494 where: short stacking energy: -144.978 Base-Backbone interact. energy: -1.061 local terms energy: -201.140592 where: bonds (distance) C4'-P energy: -37.356 bonds (distance) P-C4' energy: -50.154 flat angles C4'-P-C4' energy: -41.458 flat angles P-C4'-P energy: -28.447 tors. eta vs tors. theta energy: -43.725 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -484.381874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.381874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.477231 (E_RNA) where: Base-Base interactions energy: -295.778 where: short stacking energy: -136.307 Base-Backbone interact. energy: -1.379 local terms energy: -187.319613 where: bonds (distance) C4'-P energy: -28.489 bonds (distance) P-C4' energy: -40.842 flat angles C4'-P-C4' energy: -48.767 flat angles P-C4'-P energy: -37.396 tors. eta vs tors. theta energy: -31.826 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -447.310453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.310453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.129093 (E_RNA) where: Base-Base interactions energy: -273.338 where: short stacking energy: -130.827 Base-Backbone interact. energy: 0.415 local terms energy: -175.205947 where: bonds (distance) C4'-P energy: -46.226 bonds (distance) P-C4' energy: -51.982 flat angles C4'-P-C4' energy: -29.556 flat angles P-C4'-P energy: -23.045 tors. eta vs tors. theta energy: -24.398 Dist. restrs. and SS energy: 0.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -431.965735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.965735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.435526 (E_RNA) where: Base-Base interactions energy: -279.935 where: short stacking energy: -142.626 Base-Backbone interact. energy: 0.083 local terms energy: -153.583246 where: bonds (distance) C4'-P energy: -30.035 bonds (distance) P-C4' energy: -30.483 flat angles C4'-P-C4' energy: -37.546 flat angles P-C4'-P energy: -26.628 tors. eta vs tors. theta energy: -28.891 Dist. restrs. and SS energy: 1.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -419.807216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.807216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.246935 (E_RNA) where: Base-Base interactions energy: -256.507 where: short stacking energy: -122.683 Base-Backbone interact. energy: -0.609 local terms energy: -163.130587 where: bonds (distance) C4'-P energy: -45.592 bonds (distance) P-C4' energy: -43.359 flat angles C4'-P-C4' energy: -34.286 flat angles P-C4'-P energy: -14.665 tors. eta vs tors. theta energy: -25.228 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -748.237720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.237720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.946344 (E_RNA) where: Base-Base interactions energy: -507.809 where: short stacking energy: -222.995 Base-Backbone interact. energy: -2.394 local terms energy: -238.743496 where: bonds (distance) C4'-P energy: -41.383 bonds (distance) P-C4' energy: -39.774 flat angles C4'-P-C4' energy: -50.396 flat angles P-C4'-P energy: -31.558 tors. eta vs tors. theta energy: -75.632 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -649.893202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.893202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.341438 (E_RNA) where: Base-Base interactions energy: -422.657 where: short stacking energy: -188.767 Base-Backbone interact. energy: -1.230 local terms energy: -226.453840 where: bonds (distance) C4'-P energy: -44.146 bonds (distance) P-C4' energy: -44.040 flat angles C4'-P-C4' energy: -47.265 flat angles P-C4'-P energy: -33.326 tors. eta vs tors. theta energy: -57.676 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -665.404023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.404023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.636582 (E_RNA) where: Base-Base interactions energy: -438.354 where: short stacking energy: -204.154 Base-Backbone interact. energy: 0.047 local terms energy: -227.329445 where: bonds (distance) C4'-P energy: -37.211 bonds (distance) P-C4' energy: -53.740 flat angles C4'-P-C4' energy: -45.400 flat angles P-C4'-P energy: -34.505 tors. eta vs tors. theta energy: -56.473 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -617.348647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.348647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.766126 (E_RNA) where: Base-Base interactions energy: -390.028 where: short stacking energy: -184.666 Base-Backbone interact. energy: -2.020 local terms energy: -225.718183 where: bonds (distance) C4'-P energy: -42.194 bonds (distance) P-C4' energy: -40.584 flat angles C4'-P-C4' energy: -51.342 flat angles P-C4'-P energy: -39.278 tors. eta vs tors. theta energy: -52.319 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -536.910128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.910128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.264607 (E_RNA) where: Base-Base interactions energy: -343.652 where: short stacking energy: -175.547 Base-Backbone interact. energy: -0.541 local terms energy: -193.071879 where: bonds (distance) C4'-P energy: -33.309 bonds (distance) P-C4' energy: -46.747 flat angles C4'-P-C4' energy: -37.759 flat angles P-C4'-P energy: -32.214 tors. eta vs tors. theta energy: -43.042 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -506.314472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.314472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.990198 (E_RNA) where: Base-Base interactions energy: -310.844 where: short stacking energy: -138.596 Base-Backbone interact. energy: 0.585 local terms energy: -196.731038 where: bonds (distance) C4'-P energy: -38.002 bonds (distance) P-C4' energy: -50.789 flat angles C4'-P-C4' energy: -43.675 flat angles P-C4'-P energy: -26.725 tors. eta vs tors. theta energy: -37.541 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -502.682750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.682750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.098020 (E_RNA) where: Base-Base interactions energy: -309.434 where: short stacking energy: -149.882 Base-Backbone interact. energy: -0.200 local terms energy: -193.463397 where: bonds (distance) C4'-P energy: -38.643 bonds (distance) P-C4' energy: -38.754 flat angles C4'-P-C4' energy: -44.533 flat angles P-C4'-P energy: -25.373 tors. eta vs tors. theta energy: -46.160 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -450.522869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.522869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.255422 (E_RNA) where: Base-Base interactions energy: -290.622 where: short stacking energy: -139.748 Base-Backbone interact. energy: -0.306 local terms energy: -160.326821 where: bonds (distance) C4'-P energy: -38.264 bonds (distance) P-C4' energy: -40.143 flat angles C4'-P-C4' energy: -34.509 flat angles P-C4'-P energy: -18.090 tors. eta vs tors. theta energy: -29.321 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -456.800568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.800568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.013637 (E_RNA) where: Base-Base interactions energy: -274.545 where: short stacking energy: -130.378 Base-Backbone interact. energy: -1.087 local terms energy: -182.381900 where: bonds (distance) C4'-P energy: -39.145 bonds (distance) P-C4' energy: -40.051 flat angles C4'-P-C4' energy: -46.881 flat angles P-C4'-P energy: -25.424 tors. eta vs tors. theta energy: -30.881 Dist. restrs. and SS energy: 1.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -443.726779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.726779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.043105 (E_RNA) where: Base-Base interactions energy: -279.678 where: short stacking energy: -133.526 Base-Backbone interact. energy: -0.803 local terms energy: -163.563044 where: bonds (distance) C4'-P energy: -32.122 bonds (distance) P-C4' energy: -41.905 flat angles C4'-P-C4' energy: -32.245 flat angles P-C4'-P energy: -23.893 tors. eta vs tors. theta energy: -33.398 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -743.559008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.559008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.834335 (E_RNA) where: Base-Base interactions energy: -492.371 where: short stacking energy: -218.801 Base-Backbone interact. energy: -3.771 local terms energy: -247.692668 where: bonds (distance) C4'-P energy: -48.885 bonds (distance) P-C4' energy: -46.649 flat angles C4'-P-C4' energy: -48.095 flat angles P-C4'-P energy: -36.669 tors. eta vs tors. theta energy: -67.395 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -673.110729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.110729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.376360 (E_RNA) where: Base-Base interactions energy: -431.759 where: short stacking energy: -206.723 Base-Backbone interact. energy: -2.511 local terms energy: -239.106845 where: bonds (distance) C4'-P energy: -56.704 bonds (distance) P-C4' energy: -49.150 flat angles C4'-P-C4' energy: -49.307 flat angles P-C4'-P energy: -36.240 tors. eta vs tors. theta energy: -47.706 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -606.368134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.368134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.953307 (E_RNA) where: Base-Base interactions energy: -394.771 where: short stacking energy: -179.170 Base-Backbone interact. energy: -0.145 local terms energy: -213.038009 where: bonds (distance) C4'-P energy: -38.329 bonds (distance) P-C4' energy: -44.433 flat angles C4'-P-C4' energy: -41.419 flat angles P-C4'-P energy: -33.448 tors. eta vs tors. theta energy: -55.408 Dist. restrs. and SS energy: 1.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -626.095994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.095994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.887004 (E_RNA) where: Base-Base interactions energy: -407.990 where: short stacking energy: -192.857 Base-Backbone interact. energy: -1.101 local terms energy: -217.796679 where: bonds (distance) C4'-P energy: -44.635 bonds (distance) P-C4' energy: -47.338 flat angles C4'-P-C4' energy: -43.834 flat angles P-C4'-P energy: -22.596 tors. eta vs tors. theta energy: -59.393 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -531.281198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.281198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.479449 (E_RNA) where: Base-Base interactions energy: -323.058 where: short stacking energy: -168.832 Base-Backbone interact. energy: -1.173 local terms energy: -207.248146 where: bonds (distance) C4'-P energy: -44.278 bonds (distance) P-C4' energy: -38.597 flat angles C4'-P-C4' energy: -44.864 flat angles P-C4'-P energy: -33.628 tors. eta vs tors. theta energy: -45.881 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -488.541974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.541974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.811443 (E_RNA) where: Base-Base interactions energy: -298.630 where: short stacking energy: -164.856 Base-Backbone interact. energy: -1.785 local terms energy: -188.396767 where: bonds (distance) C4'-P energy: -37.799 bonds (distance) P-C4' energy: -39.276 flat angles C4'-P-C4' energy: -47.170 flat angles P-C4'-P energy: -19.348 tors. eta vs tors. theta energy: -44.803 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -489.098875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.098875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.929887 (E_RNA) where: Base-Base interactions energy: -295.656 where: short stacking energy: -150.450 Base-Backbone interact. energy: -0.323 local terms energy: -193.950987 where: bonds (distance) C4'-P energy: -41.890 bonds (distance) P-C4' energy: -40.673 flat angles C4'-P-C4' energy: -43.455 flat angles P-C4'-P energy: -28.265 tors. eta vs tors. theta energy: -39.667 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -481.422803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.422803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.555202 (E_RNA) where: Base-Base interactions energy: -302.805 where: short stacking energy: -142.756 Base-Backbone interact. energy: 0.229 local terms energy: -178.979838 where: bonds (distance) C4'-P energy: -35.597 bonds (distance) P-C4' energy: -38.086 flat angles C4'-P-C4' energy: -39.333 flat angles P-C4'-P energy: -22.098 tors. eta vs tors. theta energy: -43.866 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -439.932649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.932649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.567372 (E_RNA) where: Base-Base interactions energy: -265.566 where: short stacking energy: -123.895 Base-Backbone interact. energy: 0.683 local terms energy: -175.683440 where: bonds (distance) C4'-P energy: -38.214 bonds (distance) P-C4' energy: -44.353 flat angles C4'-P-C4' energy: -38.241 flat angles P-C4'-P energy: -25.201 tors. eta vs tors. theta energy: -29.674 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -419.495594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.495594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.030123 (E_RNA) where: Base-Base interactions energy: -270.270 where: short stacking energy: -123.038 Base-Backbone interact. energy: 0.998 local terms energy: -150.757737 where: bonds (distance) C4'-P energy: -32.134 bonds (distance) P-C4' energy: -30.901 flat angles C4'-P-C4' energy: -36.641 flat angles P-C4'-P energy: -28.971 tors. eta vs tors. theta energy: -22.110 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -732.671387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.671387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.880077 (E_RNA) where: Base-Base interactions energy: -498.332 where: short stacking energy: -220.257 Base-Backbone interact. energy: -2.333 local terms energy: -233.215234 where: bonds (distance) C4'-P energy: -45.129 bonds (distance) P-C4' energy: -48.699 flat angles C4'-P-C4' energy: -50.480 flat angles P-C4'-P energy: -28.815 tors. eta vs tors. theta energy: -60.092 Dist. restrs. and SS energy: 1.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -666.017420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.017420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.807393 (E_RNA) where: Base-Base interactions energy: -433.696 where: short stacking energy: -203.470 Base-Backbone interact. energy: -0.407 local terms energy: -232.704087 where: bonds (distance) C4'-P energy: -40.257 bonds (distance) P-C4' energy: -47.653 flat angles C4'-P-C4' energy: -56.348 flat angles P-C4'-P energy: -39.000 tors. eta vs tors. theta energy: -49.445 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -624.772680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.772680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.308731 (E_RNA) where: Base-Base interactions energy: -389.957 where: short stacking energy: -172.314 Base-Backbone interact. energy: -0.926 local terms energy: -234.424890 where: bonds (distance) C4'-P energy: -48.953 bonds (distance) P-C4' energy: -51.322 flat angles C4'-P-C4' energy: -46.926 flat angles P-C4'-P energy: -32.573 tors. eta vs tors. theta energy: -54.652 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -629.059594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.059594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.913533 (E_RNA) where: Base-Base interactions energy: -417.706 where: short stacking energy: -181.866 Base-Backbone interact. energy: -0.916 local terms energy: -211.292318 where: bonds (distance) C4'-P energy: -48.828 bonds (distance) P-C4' energy: -37.181 flat angles C4'-P-C4' energy: -48.818 flat angles P-C4'-P energy: -20.667 tors. eta vs tors. theta energy: -55.797 Dist. restrs. and SS energy: 0.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -511.015493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.015493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.001244 (E_RNA) where: Base-Base interactions energy: -328.767 where: short stacking energy: -168.048 Base-Backbone interact. energy: 0.200 local terms energy: -183.434162 where: bonds (distance) C4'-P energy: -33.595 bonds (distance) P-C4' energy: -38.404 flat angles C4'-P-C4' energy: -46.791 flat angles P-C4'-P energy: -26.847 tors. eta vs tors. theta energy: -37.797 Dist. restrs. and SS energy: 0.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -532.171407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.171407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.604823 (E_RNA) where: Base-Base interactions energy: -325.057 where: short stacking energy: -164.725 Base-Backbone interact. energy: -1.184 local terms energy: -206.364125 where: bonds (distance) C4'-P energy: -45.639 bonds (distance) P-C4' energy: -40.912 flat angles C4'-P-C4' energy: -51.948 flat angles P-C4'-P energy: -20.172 tors. eta vs tors. theta energy: -47.693 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -481.006538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.006538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.384182 (E_RNA) where: Base-Base interactions energy: -299.609 where: short stacking energy: -151.607 Base-Backbone interact. energy: -2.635 local terms energy: -179.139716 where: bonds (distance) C4'-P energy: -36.605 bonds (distance) P-C4' energy: -46.800 flat angles C4'-P-C4' energy: -33.437 flat angles P-C4'-P energy: -29.678 tors. eta vs tors. theta energy: -32.620 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -495.748078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.748078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.694877 (E_RNA) where: Base-Base interactions energy: -300.223 where: short stacking energy: -139.202 Base-Backbone interact. energy: -0.354 local terms energy: -197.117236 where: bonds (distance) C4'-P energy: -46.213 bonds (distance) P-C4' energy: -52.327 flat angles C4'-P-C4' energy: -41.349 flat angles P-C4'-P energy: -25.639 tors. eta vs tors. theta energy: -31.590 Dist. restrs. and SS energy: 1.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -438.895829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.895829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.427625 (E_RNA) where: Base-Base interactions energy: -275.460 where: short stacking energy: -122.468 Base-Backbone interact. energy: 1.455 local terms energy: -165.422511 where: bonds (distance) C4'-P energy: -38.099 bonds (distance) P-C4' energy: -44.333 flat angles C4'-P-C4' energy: -31.260 flat angles P-C4'-P energy: -21.585 tors. eta vs tors. theta energy: -30.145 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -428.535081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.535081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.879010 (E_RNA) where: Base-Base interactions energy: -258.767 where: short stacking energy: -123.926 Base-Backbone interact. energy: -0.103 local terms energy: -170.008951 where: bonds (distance) C4'-P energy: -36.802 bonds (distance) P-C4' energy: -42.701 flat angles C4'-P-C4' energy: -44.731 flat angles P-C4'-P energy: -21.440 tors. eta vs tors. theta energy: -24.334 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -750.653773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.653773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.192324 (E_RNA) where: Base-Base interactions energy: -498.695 where: short stacking energy: -233.290 Base-Backbone interact. energy: -1.645 local terms energy: -250.852154 where: bonds (distance) C4'-P energy: -41.687 bonds (distance) P-C4' energy: -46.503 flat angles C4'-P-C4' energy: -52.022 flat angles P-C4'-P energy: -38.409 tors. eta vs tors. theta energy: -72.232 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -675.943438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.943438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.453090 (E_RNA) where: Base-Base interactions energy: -444.641 where: short stacking energy: -198.614 Base-Backbone interact. energy: -1.196 local terms energy: -231.616503 where: bonds (distance) C4'-P energy: -44.013 bonds (distance) P-C4' energy: -47.379 flat angles C4'-P-C4' energy: -52.368 flat angles P-C4'-P energy: -33.324 tors. eta vs tors. theta energy: -54.532 Dist. restrs. and SS energy: 1.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -657.882055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.882055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.479021 (E_RNA) where: Base-Base interactions energy: -437.417 where: short stacking energy: -198.231 Base-Backbone interact. energy: -1.221 local terms energy: -220.841279 where: bonds (distance) C4'-P energy: -43.769 bonds (distance) P-C4' energy: -40.951 flat angles C4'-P-C4' energy: -46.118 flat angles P-C4'-P energy: -37.321 tors. eta vs tors. theta energy: -52.682 Dist. restrs. and SS energy: 1.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -604.614304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.614304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.860583 (E_RNA) where: Base-Base interactions energy: -394.478 where: short stacking energy: -178.734 Base-Backbone interact. energy: -0.296 local terms energy: -210.087149 where: bonds (distance) C4'-P energy: -40.113 bonds (distance) P-C4' energy: -36.602 flat angles C4'-P-C4' energy: -49.393 flat angles P-C4'-P energy: -29.415 tors. eta vs tors. theta energy: -54.563 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -538.794252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.794252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.859671 (E_RNA) where: Base-Base interactions energy: -341.126 where: short stacking energy: -175.067 Base-Backbone interact. energy: -0.722 local terms energy: -198.011988 where: bonds (distance) C4'-P energy: -40.913 bonds (distance) P-C4' energy: -44.694 flat angles C4'-P-C4' energy: -45.684 flat angles P-C4'-P energy: -26.138 tors. eta vs tors. theta energy: -40.583 Dist. restrs. and SS energy: 1.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -478.666713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.666713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.789462 (E_RNA) where: Base-Base interactions energy: -309.883 where: short stacking energy: -139.097 Base-Backbone interact. energy: 0.771 local terms energy: -169.677926 where: bonds (distance) C4'-P energy: -40.159 bonds (distance) P-C4' energy: -33.015 flat angles C4'-P-C4' energy: -46.139 flat angles P-C4'-P energy: -17.839 tors. eta vs tors. theta energy: -32.526 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -478.909676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.909676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.110117 (E_RNA) where: Base-Base interactions energy: -296.718 where: short stacking energy: -146.671 Base-Backbone interact. energy: 0.819 local terms energy: -183.210599 where: bonds (distance) C4'-P energy: -37.990 bonds (distance) P-C4' energy: -39.433 flat angles C4'-P-C4' energy: -49.126 flat angles P-C4'-P energy: -30.027 tors. eta vs tors. theta energy: -26.635 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -457.860994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.860994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.454226 (E_RNA) where: Base-Base interactions energy: -273.613 where: short stacking energy: -130.177 Base-Backbone interact. energy: -0.472 local terms energy: -184.369613 where: bonds (distance) C4'-P energy: -46.555 bonds (distance) P-C4' energy: -38.829 flat angles C4'-P-C4' energy: -31.002 flat angles P-C4'-P energy: -30.345 tors. eta vs tors. theta energy: -37.638 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -444.326547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.326547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.521696 (E_RNA) where: Base-Base interactions energy: -289.920 where: short stacking energy: -139.557 Base-Backbone interact. energy: -1.276 local terms energy: -155.325865 where: bonds (distance) C4'-P energy: -27.518 bonds (distance) P-C4' energy: -29.993 flat angles C4'-P-C4' energy: -42.871 flat angles P-C4'-P energy: -29.115 tors. eta vs tors. theta energy: -25.829 Dist. restrs. and SS energy: 2.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -416.789854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.789854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.204095 (E_RNA) where: Base-Base interactions energy: -254.686 where: short stacking energy: -105.248 Base-Backbone interact. energy: -1.114 local terms energy: -161.404423 where: bonds (distance) C4'-P energy: -32.856 bonds (distance) P-C4' energy: -43.373 flat angles C4'-P-C4' energy: -40.766 flat angles P-C4'-P energy: -22.500 tors. eta vs tors. theta energy: -21.910 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -756.982149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.982149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.069936 (E_RNA) where: Base-Base interactions energy: -504.191 where: short stacking energy: -224.476 Base-Backbone interact. energy: -4.004 local terms energy: -248.874905 where: bonds (distance) C4'-P energy: -46.939 bonds (distance) P-C4' energy: -50.282 flat angles C4'-P-C4' energy: -55.227 flat angles P-C4'-P energy: -32.330 tors. eta vs tors. theta energy: -64.095 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -665.173147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.173147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.698950 (E_RNA) where: Base-Base interactions energy: -428.272 where: short stacking energy: -206.637 Base-Backbone interact. energy: -0.596 local terms energy: -236.830048 where: bonds (distance) C4'-P energy: -47.106 bonds (distance) P-C4' energy: -35.200 flat angles C4'-P-C4' energy: -49.594 flat angles P-C4'-P energy: -42.736 tors. eta vs tors. theta energy: -62.194 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -663.277169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.277169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.496945 (E_RNA) where: Base-Base interactions energy: -424.738 where: short stacking energy: -204.823 Base-Backbone interact. energy: 0.221 local terms energy: -238.979601 where: bonds (distance) C4'-P energy: -41.926 bonds (distance) P-C4' energy: -42.904 flat angles C4'-P-C4' energy: -50.817 flat angles P-C4'-P energy: -38.522 tors. eta vs tors. theta energy: -64.810 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -628.019155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.019155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.353075 (E_RNA) where: Base-Base interactions energy: -401.757 where: short stacking energy: -186.926 Base-Backbone interact. energy: -0.317 local terms energy: -226.279170 where: bonds (distance) C4'-P energy: -44.704 bonds (distance) P-C4' energy: -49.376 flat angles C4'-P-C4' energy: -50.767 flat angles P-C4'-P energy: -30.506 tors. eta vs tors. theta energy: -50.927 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -544.535842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.535842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.543896 (E_RNA) where: Base-Base interactions energy: -345.365 where: short stacking energy: -166.560 Base-Backbone interact. energy: -0.709 local terms energy: -199.470597 where: bonds (distance) C4'-P energy: -37.887 bonds (distance) P-C4' energy: -44.522 flat angles C4'-P-C4' energy: -34.286 flat angles P-C4'-P energy: -36.415 tors. eta vs tors. theta energy: -46.360 Dist. restrs. and SS energy: 1.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -483.618108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.618108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.889823 (E_RNA) where: Base-Base interactions energy: -304.583 where: short stacking energy: -146.881 Base-Backbone interact. energy: -0.706 local terms energy: -178.600811 where: bonds (distance) C4'-P energy: -39.526 bonds (distance) P-C4' energy: -46.243 flat angles C4'-P-C4' energy: -39.279 flat angles P-C4'-P energy: -21.157 tors. eta vs tors. theta energy: -32.396 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -474.969070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.969070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.447340 (E_RNA) where: Base-Base interactions energy: -282.608 where: short stacking energy: -130.760 Base-Backbone interact. energy: -0.717 local terms energy: -192.122203 where: bonds (distance) C4'-P energy: -36.222 bonds (distance) P-C4' energy: -42.516 flat angles C4'-P-C4' energy: -45.989 flat angles P-C4'-P energy: -33.452 tors. eta vs tors. theta energy: -33.943 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -467.527217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.527217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.180870 (E_RNA) where: Base-Base interactions energy: -290.935 where: short stacking energy: -137.195 Base-Backbone interact. energy: -0.968 local terms energy: -176.278084 where: bonds (distance) C4'-P energy: -39.322 bonds (distance) P-C4' energy: -30.502 flat angles C4'-P-C4' energy: -46.795 flat angles P-C4'-P energy: -25.968 tors. eta vs tors. theta energy: -33.691 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -452.889137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.889137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.611278 (E_RNA) where: Base-Base interactions energy: -281.336 where: short stacking energy: -140.385 Base-Backbone interact. energy: -2.801 local terms energy: -169.473455 where: bonds (distance) C4'-P energy: -39.011 bonds (distance) P-C4' energy: -34.306 flat angles C4'-P-C4' energy: -36.520 flat angles P-C4'-P energy: -31.694 tors. eta vs tors. theta energy: -27.942 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -400.040921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.040921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.611676 (E_RNA) where: Base-Base interactions energy: -254.878 where: short stacking energy: -122.019 Base-Backbone interact. energy: 0.352 local terms energy: -147.086490 where: bonds (distance) C4'-P energy: -35.083 bonds (distance) P-C4' energy: -35.000 flat angles C4'-P-C4' energy: -40.308 flat angles P-C4'-P energy: -12.552 tors. eta vs tors. theta energy: -24.143 Dist. restrs. and SS energy: 1.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -752.515492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.515492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.701864 (E_RNA) where: Base-Base interactions energy: -500.842 where: short stacking energy: -215.439 Base-Backbone interact. energy: -2.207 local terms energy: -249.652919 where: bonds (distance) C4'-P energy: -48.061 bonds (distance) P-C4' energy: -43.655 flat angles C4'-P-C4' energy: -48.711 flat angles P-C4'-P energy: -43.519 tors. eta vs tors. theta energy: -65.707 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -660.200183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.200183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.719703 (E_RNA) where: Base-Base interactions energy: -424.789 where: short stacking energy: -193.900 Base-Backbone interact. energy: -1.356 local terms energy: -234.575286 where: bonds (distance) C4'-P energy: -52.423 bonds (distance) P-C4' energy: -35.589 flat angles C4'-P-C4' energy: -50.755 flat angles P-C4'-P energy: -38.202 tors. eta vs tors. theta energy: -57.606 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -654.334001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.334001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.510812 (E_RNA) where: Base-Base interactions energy: -426.633 where: short stacking energy: -205.514 Base-Backbone interact. energy: -2.005 local terms energy: -225.873045 where: bonds (distance) C4'-P energy: -45.320 bonds (distance) P-C4' energy: -46.089 flat angles C4'-P-C4' energy: -44.239 flat angles P-C4'-P energy: -31.520 tors. eta vs tors. theta energy: -58.705 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -602.440219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.440219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.760922 (E_RNA) where: Base-Base interactions energy: -393.286 where: short stacking energy: -172.772 Base-Backbone interact. energy: 0.524 local terms energy: -209.999448 where: bonds (distance) C4'-P energy: -38.282 bonds (distance) P-C4' energy: -38.328 flat angles C4'-P-C4' energy: -51.472 flat angles P-C4'-P energy: -31.973 tors. eta vs tors. theta energy: -49.945 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -551.016250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.016250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.537886 (E_RNA) where: Base-Base interactions energy: -350.764 where: short stacking energy: -171.460 Base-Backbone interact. energy: -0.608 local terms energy: -200.165855 where: bonds (distance) C4'-P energy: -35.168 bonds (distance) P-C4' energy: -43.637 flat angles C4'-P-C4' energy: -48.275 flat angles P-C4'-P energy: -32.059 tors. eta vs tors. theta energy: -41.026 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -493.643361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.643361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.796164 (E_RNA) where: Base-Base interactions energy: -310.002 where: short stacking energy: -148.923 Base-Backbone interact. energy: -0.623 local terms energy: -183.171668 where: bonds (distance) C4'-P energy: -43.308 bonds (distance) P-C4' energy: -43.508 flat angles C4'-P-C4' energy: -36.680 flat angles P-C4'-P energy: -19.750 tors. eta vs tors. theta energy: -39.926 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -489.030446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.030446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.699584 (E_RNA) where: Base-Base interactions energy: -309.979 where: short stacking energy: -155.785 Base-Backbone interact. energy: 2.482 local terms energy: -182.202274 where: bonds (distance) C4'-P energy: -43.246 bonds (distance) P-C4' energy: -40.082 flat angles C4'-P-C4' energy: -39.629 flat angles P-C4'-P energy: -21.331 tors. eta vs tors. theta energy: -37.915 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -451.068588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.068588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.470099 (E_RNA) where: Base-Base interactions energy: -285.535 where: short stacking energy: -120.418 Base-Backbone interact. energy: -0.131 local terms energy: -165.804357 where: bonds (distance) C4'-P energy: -31.215 bonds (distance) P-C4' energy: -37.516 flat angles C4'-P-C4' energy: -42.785 flat angles P-C4'-P energy: -28.158 tors. eta vs tors. theta energy: -26.131 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -431.774363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.774363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.451315 (E_RNA) where: Base-Base interactions energy: -267.976 where: short stacking energy: -125.758 Base-Backbone interact. energy: 0.127 local terms energy: -164.601855 where: bonds (distance) C4'-P energy: -31.716 bonds (distance) P-C4' energy: -42.379 flat angles C4'-P-C4' energy: -35.491 flat angles P-C4'-P energy: -30.940 tors. eta vs tors. theta energy: -24.076 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -416.930921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.930921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.017811 (E_RNA) where: Base-Base interactions energy: -256.578 where: short stacking energy: -105.582 Base-Backbone interact. energy: 1.526 local terms energy: -161.966314 where: bonds (distance) C4'-P energy: -43.063 bonds (distance) P-C4' energy: -33.625 flat angles C4'-P-C4' energy: -36.448 flat angles P-C4'-P energy: -28.422 tors. eta vs tors. theta energy: -20.408 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -733.570713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.570713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.875647 (E_RNA) where: Base-Base interactions energy: -498.959 where: short stacking energy: -220.927 Base-Backbone interact. energy: -3.658 local terms energy: -231.258197 where: bonds (distance) C4'-P energy: -47.290 bonds (distance) P-C4' energy: -40.592 flat angles C4'-P-C4' energy: -43.790 flat angles P-C4'-P energy: -34.255 tors. eta vs tors. theta energy: -65.331 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -665.503231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.503231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.656349 (E_RNA) where: Base-Base interactions energy: -439.675 where: short stacking energy: -213.202 Base-Backbone interact. energy: -0.456 local terms energy: -225.525220 where: bonds (distance) C4'-P energy: -33.552 bonds (distance) P-C4' energy: -44.003 flat angles C4'-P-C4' energy: -55.386 flat angles P-C4'-P energy: -30.664 tors. eta vs tors. theta energy: -61.919 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -656.122862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.122862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.768868 (E_RNA) where: Base-Base interactions energy: -427.719 where: short stacking energy: -206.709 Base-Backbone interact. energy: -1.314 local terms energy: -227.735935 where: bonds (distance) C4'-P energy: -44.679 bonds (distance) P-C4' energy: -45.794 flat angles C4'-P-C4' energy: -47.968 flat angles P-C4'-P energy: -31.984 tors. eta vs tors. theta energy: -57.312 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -620.746810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.746810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.314545 (E_RNA) where: Base-Base interactions energy: -407.310 where: short stacking energy: -196.953 Base-Backbone interact. energy: 1.258 local terms energy: -216.262793 where: bonds (distance) C4'-P energy: -51.150 bonds (distance) P-C4' energy: -41.664 flat angles C4'-P-C4' energy: -44.544 flat angles P-C4'-P energy: -24.462 tors. eta vs tors. theta energy: -54.444 Dist. restrs. and SS energy: 1.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -560.761135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.761135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.035531 (E_RNA) where: Base-Base interactions energy: -350.389 where: short stacking energy: -176.551 Base-Backbone interact. energy: -0.319 local terms energy: -210.327272 where: bonds (distance) C4'-P energy: -43.862 bonds (distance) P-C4' energy: -36.360 flat angles C4'-P-C4' energy: -49.098 flat angles P-C4'-P energy: -37.665 tors. eta vs tors. theta energy: -43.343 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -523.956106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.956106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.252670 (E_RNA) where: Base-Base interactions energy: -318.512 where: short stacking energy: -173.622 Base-Backbone interact. energy: -0.085 local terms energy: -205.656381 where: bonds (distance) C4'-P energy: -37.461 bonds (distance) P-C4' energy: -46.782 flat angles C4'-P-C4' energy: -45.797 flat angles P-C4'-P energy: -27.429 tors. eta vs tors. theta energy: -48.188 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -468.241920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.241920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.792974 (E_RNA) where: Base-Base interactions energy: -295.898 where: short stacking energy: -141.761 Base-Backbone interact. energy: -0.926 local terms energy: -171.969416 where: bonds (distance) C4'-P energy: -40.382 bonds (distance) P-C4' energy: -39.728 flat angles C4'-P-C4' energy: -34.363 flat angles P-C4'-P energy: -25.974 tors. eta vs tors. theta energy: -31.522 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -473.740121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.740121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.321156 (E_RNA) where: Base-Base interactions energy: -283.100 where: short stacking energy: -146.814 Base-Backbone interact. energy: -0.275 local terms energy: -190.946009 where: bonds (distance) C4'-P energy: -47.745 bonds (distance) P-C4' energy: -38.587 flat angles C4'-P-C4' energy: -46.357 flat angles P-C4'-P energy: -27.591 tors. eta vs tors. theta energy: -30.666 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -446.984186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.984186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.213794 (E_RNA) where: Base-Base interactions energy: -278.854 where: short stacking energy: -128.072 Base-Backbone interact. energy: -0.554 local terms energy: -167.805555 where: bonds (distance) C4'-P energy: -32.192 bonds (distance) P-C4' energy: -38.494 flat angles C4'-P-C4' energy: -40.698 flat angles P-C4'-P energy: -30.489 tors. eta vs tors. theta energy: -25.932 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -431.437154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.437154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.604295 (E_RNA) where: Base-Base interactions energy: -279.396 where: short stacking energy: -122.542 Base-Backbone interact. energy: -0.706 local terms energy: -151.502470 where: bonds (distance) C4'-P energy: -34.511 bonds (distance) P-C4' energy: -37.063 flat angles C4'-P-C4' energy: -33.945 flat angles P-C4'-P energy: -25.029 tors. eta vs tors. theta energy: -20.954 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -759.762621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.762621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.166522 (E_RNA) where: Base-Base interactions energy: -504.326 where: short stacking energy: -228.928 Base-Backbone interact. energy: -2.738 local terms energy: -253.102016 where: bonds (distance) C4'-P energy: -49.847 bonds (distance) P-C4' energy: -47.644 flat angles C4'-P-C4' energy: -55.897 flat angles P-C4'-P energy: -28.002 tors. eta vs tors. theta energy: -71.712 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -677.794263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.794263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.523633 (E_RNA) where: Base-Base interactions energy: -432.399 where: short stacking energy: -198.487 Base-Backbone interact. energy: -1.339 local terms energy: -244.785133 where: bonds (distance) C4'-P energy: -48.448 bonds (distance) P-C4' energy: -49.306 flat angles C4'-P-C4' energy: -49.806 flat angles P-C4'-P energy: -38.067 tors. eta vs tors. theta energy: -59.158 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -675.099319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.099319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.429017 (E_RNA) where: Base-Base interactions energy: -453.112 where: short stacking energy: -224.546 Base-Backbone interact. energy: -1.366 local terms energy: -220.951064 where: bonds (distance) C4'-P energy: -39.196 bonds (distance) P-C4' energy: -40.211 flat angles C4'-P-C4' energy: -40.252 flat angles P-C4'-P energy: -33.751 tors. eta vs tors. theta energy: -67.541 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -579.894450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.894450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.246172 (E_RNA) where: Base-Base interactions energy: -371.417 where: short stacking energy: -161.864 Base-Backbone interact. energy: -1.008 local terms energy: -207.821457 where: bonds (distance) C4'-P energy: -39.541 bonds (distance) P-C4' energy: -43.470 flat angles C4'-P-C4' energy: -49.189 flat angles P-C4'-P energy: -32.815 tors. eta vs tors. theta energy: -42.807 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -514.448876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.448876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.919147 (E_RNA) where: Base-Base interactions energy: -310.173 where: short stacking energy: -159.024 Base-Backbone interact. energy: -0.404 local terms energy: -204.342429 where: bonds (distance) C4'-P energy: -31.282 bonds (distance) P-C4' energy: -46.487 flat angles C4'-P-C4' energy: -54.145 flat angles P-C4'-P energy: -30.874 tors. eta vs tors. theta energy: -41.554 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -532.410329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.410329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.173168 (E_RNA) where: Base-Base interactions energy: -319.533 where: short stacking energy: -146.446 Base-Backbone interact. energy: -0.472 local terms energy: -213.168094 where: bonds (distance) C4'-P energy: -42.393 bonds (distance) P-C4' energy: -43.615 flat angles C4'-P-C4' energy: -44.497 flat angles P-C4'-P energy: -33.457 tors. eta vs tors. theta energy: -49.206 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -462.692316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.692316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.708872 (E_RNA) where: Base-Base interactions energy: -270.127 where: short stacking energy: -134.354 Base-Backbone interact. energy: -1.020 local terms energy: -191.561693 where: bonds (distance) C4'-P energy: -48.383 bonds (distance) P-C4' energy: -43.199 flat angles C4'-P-C4' energy: -41.342 flat angles P-C4'-P energy: -29.111 tors. eta vs tors. theta energy: -29.526 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -458.633382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.633382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.940731 (E_RNA) where: Base-Base interactions energy: -278.589 where: short stacking energy: -121.120 Base-Backbone interact. energy: -0.417 local terms energy: -179.934941 where: bonds (distance) C4'-P energy: -48.050 bonds (distance) P-C4' energy: -39.153 flat angles C4'-P-C4' energy: -37.496 flat angles P-C4'-P energy: -29.357 tors. eta vs tors. theta energy: -25.879 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -440.384931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.384931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.954403 (E_RNA) where: Base-Base interactions energy: -281.037 where: short stacking energy: -133.626 Base-Backbone interact. energy: -1.249 local terms energy: -158.668915 where: bonds (distance) C4'-P energy: -33.209 bonds (distance) P-C4' energy: -38.495 flat angles C4'-P-C4' energy: -42.288 flat angles P-C4'-P energy: -16.051 tors. eta vs tors. theta energy: -28.626 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -431.291695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.291695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.458724 (E_RNA) where: Base-Base interactions energy: -282.569 where: short stacking energy: -123.127 Base-Backbone interact. energy: 0.253 local terms energy: -149.142101 where: bonds (distance) C4'-P energy: -27.036 bonds (distance) P-C4' energy: -41.712 flat angles C4'-P-C4' energy: -38.153 flat angles P-C4'-P energy: -10.743 tors. eta vs tors. theta energy: -31.499 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -751.222102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.222102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.733174 (E_RNA) where: Base-Base interactions energy: -498.056 where: short stacking energy: -226.439 Base-Backbone interact. energy: -1.718 local terms energy: -251.959214 where: bonds (distance) C4'-P energy: -55.264 bonds (distance) P-C4' energy: -49.827 flat angles C4'-P-C4' energy: -49.044 flat angles P-C4'-P energy: -30.089 tors. eta vs tors. theta energy: -67.735 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -663.749055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.749055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.368733 (E_RNA) where: Base-Base interactions energy: -434.802 where: short stacking energy: -197.101 Base-Backbone interact. energy: -2.733 local terms energy: -226.833286 where: bonds (distance) C4'-P energy: -47.563 bonds (distance) P-C4' energy: -45.798 flat angles C4'-P-C4' energy: -44.300 flat angles P-C4'-P energy: -33.122 tors. eta vs tors. theta energy: -56.050 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -646.646477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.646477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.670841 (E_RNA) where: Base-Base interactions energy: -411.700 where: short stacking energy: -184.465 Base-Backbone interact. energy: -1.755 local terms energy: -234.216407 where: bonds (distance) C4'-P energy: -51.445 bonds (distance) P-C4' energy: -43.899 flat angles C4'-P-C4' energy: -49.261 flat angles P-C4'-P energy: -36.082 tors. eta vs tors. theta energy: -53.530 Dist. restrs. and SS energy: 1.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -606.380271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.380271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.334515 (E_RNA) where: Base-Base interactions energy: -395.765 where: short stacking energy: -183.003 Base-Backbone interact. energy: -0.681 local terms energy: -211.888355 where: bonds (distance) C4'-P energy: -39.398 bonds (distance) P-C4' energy: -40.405 flat angles C4'-P-C4' energy: -40.980 flat angles P-C4'-P energy: -37.619 tors. eta vs tors. theta energy: -53.486 Dist. restrs. and SS energy: 1.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -540.969942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.969942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.527845 (E_RNA) where: Base-Base interactions energy: -331.658 where: short stacking energy: -162.084 Base-Backbone interact. energy: -0.213 local terms energy: -209.656894 where: bonds (distance) C4'-P energy: -45.748 bonds (distance) P-C4' energy: -42.171 flat angles C4'-P-C4' energy: -46.995 flat angles P-C4'-P energy: -28.381 tors. eta vs tors. theta energy: -46.361 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -531.121315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.121315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.516985 (E_RNA) where: Base-Base interactions energy: -336.700 where: short stacking energy: -159.128 Base-Backbone interact. energy: -0.652 local terms energy: -194.165162 where: bonds (distance) C4'-P energy: -38.127 bonds (distance) P-C4' energy: -39.639 flat angles C4'-P-C4' energy: -40.448 flat angles P-C4'-P energy: -31.319 tors. eta vs tors. theta energy: -44.632 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -474.423098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.423098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.041748 (E_RNA) where: Base-Base interactions energy: -298.939 where: short stacking energy: -146.459 Base-Backbone interact. energy: -0.296 local terms energy: -175.806655 where: bonds (distance) C4'-P energy: -37.920 bonds (distance) P-C4' energy: -42.480 flat angles C4'-P-C4' energy: -43.851 flat angles P-C4'-P energy: -20.665 tors. eta vs tors. theta energy: -30.891 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -478.785837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.785837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.669180 (E_RNA) where: Base-Base interactions energy: -284.526 where: short stacking energy: -145.335 Base-Backbone interact. energy: -1.043 local terms energy: -194.100393 where: bonds (distance) C4'-P energy: -36.914 bonds (distance) P-C4' energy: -43.575 flat angles C4'-P-C4' energy: -50.506 flat angles P-C4'-P energy: -26.608 tors. eta vs tors. theta energy: -36.497 Dist. restrs. and SS energy: 0.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -447.857903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.857903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.440969 (E_RNA) where: Base-Base interactions energy: -282.442 where: short stacking energy: -137.574 Base-Backbone interact. energy: -0.411 local terms energy: -166.587943 where: bonds (distance) C4'-P energy: -35.097 bonds (distance) P-C4' energy: -33.761 flat angles C4'-P-C4' energy: -41.411 flat angles P-C4'-P energy: -28.287 tors. eta vs tors. theta energy: -28.032 Dist. restrs. and SS energy: 1.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -448.835780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.835780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.473329 (E_RNA) where: Base-Base interactions energy: -278.442 where: short stacking energy: -134.955 Base-Backbone interact. energy: -0.954 local terms energy: -170.077652 where: bonds (distance) C4'-P energy: -27.286 bonds (distance) P-C4' energy: -44.035 flat angles C4'-P-C4' energy: -47.263 flat angles P-C4'-P energy: -19.452 tors. eta vs tors. theta energy: -32.041 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -743.373310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.373310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.628420 (E_RNA) where: Base-Base interactions energy: -493.427 where: short stacking energy: -216.868 Base-Backbone interact. energy: -0.554 local terms energy: -249.648044 where: bonds (distance) C4'-P energy: -44.895 bonds (distance) P-C4' energy: -49.825 flat angles C4'-P-C4' energy: -54.558 flat angles P-C4'-P energy: -27.358 tors. eta vs tors. theta energy: -73.012 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -680.089139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.089139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.136130 (E_RNA) where: Base-Base interactions energy: -447.565 where: short stacking energy: -221.826 Base-Backbone interact. energy: -0.363 local terms energy: -232.207556 where: bonds (distance) C4'-P energy: -43.687 bonds (distance) P-C4' energy: -48.220 flat angles C4'-P-C4' energy: -50.499 flat angles P-C4'-P energy: -23.646 tors. eta vs tors. theta energy: -66.155 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -669.334252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.334252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.716930 (E_RNA) where: Base-Base interactions energy: -416.487 where: short stacking energy: -195.431 Base-Backbone interact. energy: -1.117 local terms energy: -252.113209 where: bonds (distance) C4'-P energy: -53.751 bonds (distance) P-C4' energy: -53.030 flat angles C4'-P-C4' energy: -55.311 flat angles P-C4'-P energy: -30.450 tors. eta vs tors. theta energy: -59.571 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -600.480056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.480056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.971670 (E_RNA) where: Base-Base interactions energy: -374.333 where: short stacking energy: -163.151 Base-Backbone interact. energy: -0.012 local terms energy: -226.627181 where: bonds (distance) C4'-P energy: -51.347 bonds (distance) P-C4' energy: -45.308 flat angles C4'-P-C4' energy: -47.381 flat angles P-C4'-P energy: -35.088 tors. eta vs tors. theta energy: -47.503 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -529.183261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.183261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.647381 (E_RNA) where: Base-Base interactions energy: -328.198 where: short stacking energy: -142.187 Base-Backbone interact. energy: -0.910 local terms energy: -201.539117 where: bonds (distance) C4'-P energy: -44.399 bonds (distance) P-C4' energy: -45.644 flat angles C4'-P-C4' energy: -35.954 flat angles P-C4'-P energy: -34.769 tors. eta vs tors. theta energy: -40.773 Dist. restrs. and SS energy: 1.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -522.547386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.547386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.102704 (E_RNA) where: Base-Base interactions energy: -324.153 where: short stacking energy: -159.888 Base-Backbone interact. energy: -1.396 local terms energy: -197.553435 where: bonds (distance) C4'-P energy: -32.730 bonds (distance) P-C4' energy: -43.093 flat angles C4'-P-C4' energy: -40.426 flat angles P-C4'-P energy: -34.167 tors. eta vs tors. theta energy: -47.138 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -485.113469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.113469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.960051 (E_RNA) where: Base-Base interactions energy: -299.026 where: short stacking energy: -144.662 Base-Backbone interact. energy: -2.134 local terms energy: -184.799512 where: bonds (distance) C4'-P energy: -50.279 bonds (distance) P-C4' energy: -40.211 flat angles C4'-P-C4' energy: -40.900 flat angles P-C4'-P energy: -22.291 tors. eta vs tors. theta energy: -31.119 Dist. restrs. and SS energy: 0.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -461.134880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.134880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.580570 (E_RNA) where: Base-Base interactions energy: -284.394 where: short stacking energy: -148.787 Base-Backbone interact. energy: -0.273 local terms energy: -176.913448 where: bonds (distance) C4'-P energy: -38.028 bonds (distance) P-C4' energy: -38.229 flat angles C4'-P-C4' energy: -38.765 flat angles P-C4'-P energy: -29.528 tors. eta vs tors. theta energy: -32.364 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -441.003662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.003662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.109655 (E_RNA) where: Base-Base interactions energy: -286.153 where: short stacking energy: -121.930 Base-Backbone interact. energy: 1.092 local terms energy: -156.048615 where: bonds (distance) C4'-P energy: -41.718 bonds (distance) P-C4' energy: -23.350 flat angles C4'-P-C4' energy: -39.221 flat angles P-C4'-P energy: -27.165 tors. eta vs tors. theta energy: -24.595 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -429.497820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.497820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.049942 (E_RNA) where: Base-Base interactions energy: -264.512 where: short stacking energy: -122.674 Base-Backbone interact. energy: -0.457 local terms energy: -165.080833 where: bonds (distance) C4'-P energy: -40.846 bonds (distance) P-C4' energy: -34.899 flat angles C4'-P-C4' energy: -39.026 flat angles P-C4'-P energy: -25.193 tors. eta vs tors. theta energy: -25.116 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -738.731541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.731541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.172170 (E_RNA) where: Base-Base interactions energy: -486.017 where: short stacking energy: -219.976 Base-Backbone interact. energy: -3.256 local terms energy: -249.898256 where: bonds (distance) C4'-P energy: -39.644 bonds (distance) P-C4' energy: -48.669 flat angles C4'-P-C4' energy: -50.756 flat angles P-C4'-P energy: -41.397 tors. eta vs tors. theta energy: -69.432 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -702.669068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.669068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.118308 (E_RNA) where: Base-Base interactions energy: -456.070 where: short stacking energy: -218.277 Base-Backbone interact. energy: -1.570 local terms energy: -245.478249 where: bonds (distance) C4'-P energy: -46.766 bonds (distance) P-C4' energy: -48.054 flat angles C4'-P-C4' energy: -49.571 flat angles P-C4'-P energy: -35.402 tors. eta vs tors. theta energy: -65.685 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -662.905624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.905624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.062918 (E_RNA) where: Base-Base interactions energy: -429.226 where: short stacking energy: -189.482 Base-Backbone interact. energy: -0.930 local terms energy: -233.906271 where: bonds (distance) C4'-P energy: -46.817 bonds (distance) P-C4' energy: -43.404 flat angles C4'-P-C4' energy: -50.211 flat angles P-C4'-P energy: -40.042 tors. eta vs tors. theta energy: -53.432 Dist. restrs. and SS energy: 1.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -616.652125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.652125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.109363 (E_RNA) where: Base-Base interactions energy: -393.483 where: short stacking energy: -182.634 Base-Backbone interact. energy: 0.484 local terms energy: -224.110279 where: bonds (distance) C4'-P energy: -46.718 bonds (distance) P-C4' energy: -44.321 flat angles C4'-P-C4' energy: -48.302 flat angles P-C4'-P energy: -36.300 tors. eta vs tors. theta energy: -48.470 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -543.198270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.198270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.748906 (E_RNA) where: Base-Base interactions energy: -330.113 where: short stacking energy: -172.182 Base-Backbone interact. energy: 1.552 local terms energy: -215.187540 where: bonds (distance) C4'-P energy: -47.868 bonds (distance) P-C4' energy: -45.955 flat angles C4'-P-C4' energy: -41.100 flat angles P-C4'-P energy: -31.318 tors. eta vs tors. theta energy: -48.947 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -543.731920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.731920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.856070 (E_RNA) where: Base-Base interactions energy: -337.654 where: short stacking energy: -164.130 Base-Backbone interact. energy: -1.336 local terms energy: -205.866985 where: bonds (distance) C4'-P energy: -45.661 bonds (distance) P-C4' energy: -46.074 flat angles C4'-P-C4' energy: -46.291 flat angles P-C4'-P energy: -28.673 tors. eta vs tors. theta energy: -39.167 Dist. restrs. and SS energy: 1.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -473.778528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.778528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.710934 (E_RNA) where: Base-Base interactions energy: -308.646 where: short stacking energy: -153.323 Base-Backbone interact. energy: -1.929 local terms energy: -164.136044 where: bonds (distance) C4'-P energy: -34.031 bonds (distance) P-C4' energy: -34.884 flat angles C4'-P-C4' energy: -46.238 flat angles P-C4'-P energy: -16.211 tors. eta vs tors. theta energy: -32.772 Dist. restrs. and SS energy: 0.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -480.098449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.098449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.487948 (E_RNA) where: Base-Base interactions energy: -294.623 where: short stacking energy: -145.650 Base-Backbone interact. energy: -1.765 local terms energy: -184.099944 where: bonds (distance) C4'-P energy: -45.744 bonds (distance) P-C4' energy: -36.412 flat angles C4'-P-C4' energy: -50.035 flat angles P-C4'-P energy: -21.975 tors. eta vs tors. theta energy: -29.933 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -449.676682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.676682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.938802 (E_RNA) where: Base-Base interactions energy: -279.025 where: short stacking energy: -127.005 Base-Backbone interact. energy: 0.366 local terms energy: -173.279865 where: bonds (distance) C4'-P energy: -39.447 bonds (distance) P-C4' energy: -42.065 flat angles C4'-P-C4' energy: -37.783 flat angles P-C4'-P energy: -26.946 tors. eta vs tors. theta energy: -27.040 Dist. restrs. and SS energy: 2.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -419.463453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.463453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.536214 (E_RNA) where: Base-Base interactions energy: -262.260 where: short stacking energy: -115.776 Base-Backbone interact. energy: -1.024 local terms energy: -156.252229 where: bonds (distance) C4'-P energy: -46.612 bonds (distance) P-C4' energy: -36.037 flat angles C4'-P-C4' energy: -32.591 flat angles P-C4'-P energy: -20.910 tors. eta vs tors. theta energy: -20.103 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -760.823253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.823253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.015936 (E_RNA) where: Base-Base interactions energy: -515.397 where: short stacking energy: -222.377 Base-Backbone interact. energy: -3.431 local terms energy: -242.188454 where: bonds (distance) C4'-P energy: -44.719 bonds (distance) P-C4' energy: -41.331 flat angles C4'-P-C4' energy: -50.657 flat angles P-C4'-P energy: -35.384 tors. eta vs tors. theta energy: -70.097 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -673.779568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.779568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.149857 (E_RNA) where: Base-Base interactions energy: -436.155 where: short stacking energy: -203.249 Base-Backbone interact. energy: -1.448 local terms energy: -236.547237 where: bonds (distance) C4'-P energy: -46.908 bonds (distance) P-C4' energy: -45.732 flat angles C4'-P-C4' energy: -48.772 flat angles P-C4'-P energy: -34.822 tors. eta vs tors. theta energy: -60.314 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -647.648556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.648556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.891149 (E_RNA) where: Base-Base interactions energy: -413.774 where: short stacking energy: -185.716 Base-Backbone interact. energy: -0.624 local terms energy: -233.492855 where: bonds (distance) C4'-P energy: -42.563 bonds (distance) P-C4' energy: -50.239 flat angles C4'-P-C4' energy: -44.347 flat angles P-C4'-P energy: -31.473 tors. eta vs tors. theta energy: -64.872 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -610.218533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.218533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.734189 (E_RNA) where: Base-Base interactions energy: -407.568 where: short stacking energy: -178.030 Base-Backbone interact. energy: -1.107 local terms energy: -203.059191 where: bonds (distance) C4'-P energy: -47.405 bonds (distance) P-C4' energy: -33.790 flat angles C4'-P-C4' energy: -39.196 flat angles P-C4'-P energy: -33.040 tors. eta vs tors. theta energy: -49.628 Dist. restrs. and SS energy: 1.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -526.471487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.471487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.723355 (E_RNA) where: Base-Base interactions energy: -336.038 where: short stacking energy: -166.500 Base-Backbone interact. energy: -0.373 local terms energy: -190.312914 where: bonds (distance) C4'-P energy: -34.932 bonds (distance) P-C4' energy: -41.750 flat angles C4'-P-C4' energy: -46.461 flat angles P-C4'-P energy: -33.161 tors. eta vs tors. theta energy: -34.010 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -516.646359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.646359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.591938 (E_RNA) where: Base-Base interactions energy: -317.812 where: short stacking energy: -151.461 Base-Backbone interact. energy: -0.292 local terms energy: -199.488234 where: bonds (distance) C4'-P energy: -40.897 bonds (distance) P-C4' energy: -39.575 flat angles C4'-P-C4' energy: -44.294 flat angles P-C4'-P energy: -34.042 tors. eta vs tors. theta energy: -40.681 Dist. restrs. and SS energy: 0.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -482.842448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.842448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.179277 (E_RNA) where: Base-Base interactions energy: -297.626 where: short stacking energy: -144.228 Base-Backbone interact. energy: 0.979 local terms energy: -186.532360 where: bonds (distance) C4'-P energy: -31.887 bonds (distance) P-C4' energy: -49.341 flat angles C4'-P-C4' energy: -42.424 flat angles P-C4'-P energy: -31.533 tors. eta vs tors. theta energy: -31.347 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -504.021593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.021593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.353122 (E_RNA) where: Base-Base interactions energy: -310.079 where: short stacking energy: -141.077 Base-Backbone interact. energy: 0.849 local terms energy: -196.123018 where: bonds (distance) C4'-P energy: -47.745 bonds (distance) P-C4' energy: -43.649 flat angles C4'-P-C4' energy: -47.102 flat angles P-C4'-P energy: -22.047 tors. eta vs tors. theta energy: -35.581 Dist. restrs. and SS energy: 1.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -451.249269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.249269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.814350 (E_RNA) where: Base-Base interactions energy: -264.206 where: short stacking energy: -127.395 Base-Backbone interact. energy: -1.255 local terms energy: -186.353839 where: bonds (distance) C4'-P energy: -41.763 bonds (distance) P-C4' energy: -46.268 flat angles C4'-P-C4' energy: -41.176 flat angles P-C4'-P energy: -22.797 tors. eta vs tors. theta energy: -34.350 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -463.308791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.308791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.452281 (E_RNA) where: Base-Base interactions energy: -284.294 where: short stacking energy: -121.585 Base-Backbone interact. energy: -0.561 local terms energy: -178.596971 where: bonds (distance) C4'-P energy: -42.187 bonds (distance) P-C4' energy: -34.556 flat angles C4'-P-C4' energy: -45.487 flat angles P-C4'-P energy: -30.464 tors. eta vs tors. theta energy: -25.902 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -746.676353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.676353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.998965 (E_RNA) where: Base-Base interactions energy: -493.374 where: short stacking energy: -222.079 Base-Backbone interact. energy: -2.333 local terms energy: -251.292486 where: bonds (distance) C4'-P energy: -49.026 bonds (distance) P-C4' energy: -45.218 flat angles C4'-P-C4' energy: -49.248 flat angles P-C4'-P energy: -39.743 tors. eta vs tors. theta energy: -68.057 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -668.385369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.385369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.142573 (E_RNA) where: Base-Base interactions energy: -430.492 where: short stacking energy: -190.436 Base-Backbone interact. energy: -2.846 local terms energy: -235.805152 where: bonds (distance) C4'-P energy: -45.774 bonds (distance) P-C4' energy: -44.476 flat angles C4'-P-C4' energy: -51.714 flat angles P-C4'-P energy: -38.846 tors. eta vs tors. theta energy: -54.996 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -640.094479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.094479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.704054 (E_RNA) where: Base-Base interactions energy: -411.414 where: short stacking energy: -190.809 Base-Backbone interact. energy: 2.693 local terms energy: -232.983490 where: bonds (distance) C4'-P energy: -50.234 bonds (distance) P-C4' energy: -45.875 flat angles C4'-P-C4' energy: -44.191 flat angles P-C4'-P energy: -31.430 tors. eta vs tors. theta energy: -61.253 Dist. restrs. and SS energy: 1.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -625.000124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.000124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.391152 (E_RNA) where: Base-Base interactions energy: -398.558 where: short stacking energy: -186.281 Base-Backbone interact. energy: -0.259 local terms energy: -228.574572 where: bonds (distance) C4'-P energy: -46.537 bonds (distance) P-C4' energy: -46.856 flat angles C4'-P-C4' energy: -48.462 flat angles P-C4'-P energy: -28.718 tors. eta vs tors. theta energy: -58.001 Dist. restrs. and SS energy: 2.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -547.901276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.901276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.151854 (E_RNA) where: Base-Base interactions energy: -349.869 where: short stacking energy: -167.324 Base-Backbone interact. energy: -0.687 local terms energy: -197.596636 where: bonds (distance) C4'-P energy: -44.129 bonds (distance) P-C4' energy: -44.204 flat angles C4'-P-C4' energy: -39.241 flat angles P-C4'-P energy: -26.374 tors. eta vs tors. theta energy: -43.648 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -511.778958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.778958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.941506 (E_RNA) where: Base-Base interactions energy: -319.397 where: short stacking energy: -160.112 Base-Backbone interact. energy: -1.265 local terms energy: -191.279780 where: bonds (distance) C4'-P energy: -36.535 bonds (distance) P-C4' energy: -39.415 flat angles C4'-P-C4' energy: -46.327 flat angles P-C4'-P energy: -24.841 tors. eta vs tors. theta energy: -44.162 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -492.751818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.751818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.458678 (E_RNA) where: Base-Base interactions energy: -295.724 where: short stacking energy: -153.837 Base-Backbone interact. energy: -0.203 local terms energy: -198.531454 where: bonds (distance) C4'-P energy: -43.473 bonds (distance) P-C4' energy: -44.222 flat angles C4'-P-C4' energy: -40.679 flat angles P-C4'-P energy: -25.353 tors. eta vs tors. theta energy: -44.805 Dist. restrs. and SS energy: 1.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -449.268003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.268003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.704677 (E_RNA) where: Base-Base interactions energy: -274.513 where: short stacking energy: -131.991 Base-Backbone interact. energy: -0.308 local terms energy: -175.883804 where: bonds (distance) C4'-P energy: -34.504 bonds (distance) P-C4' energy: -36.977 flat angles C4'-P-C4' energy: -41.149 flat angles P-C4'-P energy: -33.734 tors. eta vs tors. theta energy: -29.521 Dist. restrs. and SS energy: 1.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -457.901651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.901651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.173081 (E_RNA) where: Base-Base interactions energy: -291.651 where: short stacking energy: -123.393 Base-Backbone interact. energy: -0.991 local terms energy: -165.530399 where: bonds (distance) C4'-P energy: -29.851 bonds (distance) P-C4' energy: -46.599 flat angles C4'-P-C4' energy: -44.525 flat angles P-C4'-P energy: -11.794 tors. eta vs tors. theta energy: -32.761 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -435.936063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.936063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.040568 (E_RNA) where: Base-Base interactions energy: -258.672 where: short stacking energy: -134.062 Base-Backbone interact. energy: 0.047 local terms energy: -178.415174 where: bonds (distance) C4'-P energy: -35.179 bonds (distance) P-C4' energy: -45.265 flat angles C4'-P-C4' energy: -45.275 flat angles P-C4'-P energy: -20.761 tors. eta vs tors. theta energy: -31.935 Dist. restrs. and SS energy: 1.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -742.714602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.714602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.730027 (E_RNA) where: Base-Base interactions energy: -502.053 where: short stacking energy: -207.842 Base-Backbone interact. energy: -1.070 local terms energy: -240.606718 where: bonds (distance) C4'-P energy: -46.044 bonds (distance) P-C4' energy: -50.229 flat angles C4'-P-C4' energy: -46.175 flat angles P-C4'-P energy: -33.696 tors. eta vs tors. theta energy: -64.463 Dist. restrs. and SS energy: 1.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -691.415312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.415312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.011974 (E_RNA) where: Base-Base interactions energy: -456.235 where: short stacking energy: -201.248 Base-Backbone interact. energy: -1.005 local terms energy: -234.771897 where: bonds (distance) C4'-P energy: -48.270 bonds (distance) P-C4' energy: -50.866 flat angles C4'-P-C4' energy: -43.526 flat angles P-C4'-P energy: -34.182 tors. eta vs tors. theta energy: -57.928 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -656.885009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.885009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.573862 (E_RNA) where: Base-Base interactions energy: -439.443 where: short stacking energy: -202.461 Base-Backbone interact. energy: -0.531 local terms energy: -217.600233 where: bonds (distance) C4'-P energy: -46.076 bonds (distance) P-C4' energy: -42.841 flat angles C4'-P-C4' energy: -49.068 flat angles P-C4'-P energy: -21.066 tors. eta vs tors. theta energy: -58.550 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -609.598927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.598927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.999026 (E_RNA) where: Base-Base interactions energy: -389.089 where: short stacking energy: -175.370 Base-Backbone interact. energy: -0.200 local terms energy: -220.709785 where: bonds (distance) C4'-P energy: -36.328 bonds (distance) P-C4' energy: -46.098 flat angles C4'-P-C4' energy: -46.276 flat angles P-C4'-P energy: -34.315 tors. eta vs tors. theta energy: -57.693 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -544.522808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.522808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.795985 (E_RNA) where: Base-Base interactions energy: -357.866 where: short stacking energy: -176.015 Base-Backbone interact. energy: -0.163 local terms energy: -186.766603 where: bonds (distance) C4'-P energy: -40.747 bonds (distance) P-C4' energy: -40.080 flat angles C4'-P-C4' energy: -33.500 flat angles P-C4'-P energy: -26.893 tors. eta vs tors. theta energy: -45.547 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -489.461105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.461105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.276506 (E_RNA) where: Base-Base interactions energy: -290.559 where: short stacking energy: -159.496 Base-Backbone interact. energy: 0.844 local terms energy: -200.561034 where: bonds (distance) C4'-P energy: -46.019 bonds (distance) P-C4' energy: -46.544 flat angles C4'-P-C4' energy: -41.155 flat angles P-C4'-P energy: -29.479 tors. eta vs tors. theta energy: -37.363 Dist. restrs. and SS energy: 0.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -476.132876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.132876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.918923 (E_RNA) where: Base-Base interactions energy: -299.300 where: short stacking energy: -150.474 Base-Backbone interact. energy: 0.361 local terms energy: -177.980171 where: bonds (distance) C4'-P energy: -38.922 bonds (distance) P-C4' energy: -45.380 flat angles C4'-P-C4' energy: -46.993 flat angles P-C4'-P energy: -17.780 tors. eta vs tors. theta energy: -28.905 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -461.329730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.329730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.018328 (E_RNA) where: Base-Base interactions energy: -282.362 where: short stacking energy: -128.622 Base-Backbone interact. energy: -0.973 local terms energy: -178.683809 where: bonds (distance) C4'-P energy: -37.322 bonds (distance) P-C4' energy: -42.293 flat angles C4'-P-C4' energy: -38.884 flat angles P-C4'-P energy: -26.995 tors. eta vs tors. theta energy: -33.190 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -438.681072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.681072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.486493 (E_RNA) where: Base-Base interactions energy: -250.381 where: short stacking energy: -111.220 Base-Backbone interact. energy: 0.484 local terms energy: -190.589805 where: bonds (distance) C4'-P energy: -43.545 bonds (distance) P-C4' energy: -48.627 flat angles C4'-P-C4' energy: -39.407 flat angles P-C4'-P energy: -23.144 tors. eta vs tors. theta energy: -35.867 Dist. restrs. and SS energy: 1.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -430.817746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.817746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.903219 (E_RNA) where: Base-Base interactions energy: -270.250 where: short stacking energy: -124.535 Base-Backbone interact. energy: 0.366 local terms energy: -161.018785 where: bonds (distance) C4'-P energy: -38.048 bonds (distance) P-C4' energy: -32.441 flat angles C4'-P-C4' energy: -42.659 flat angles P-C4'-P energy: -19.350 tors. eta vs tors. theta energy: -28.520 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -757.830564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.830564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.188774 (E_RNA) where: Base-Base interactions energy: -514.589 where: short stacking energy: -214.976 Base-Backbone interact. energy: -1.474 local terms energy: -242.125976 where: bonds (distance) C4'-P energy: -50.434 bonds (distance) P-C4' energy: -38.540 flat angles C4'-P-C4' energy: -52.680 flat angles P-C4'-P energy: -32.617 tors. eta vs tors. theta energy: -67.855 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -677.011687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.011687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.315558 (E_RNA) where: Base-Base interactions energy: -428.140 where: short stacking energy: -200.174 Base-Backbone interact. energy: -0.890 local terms energy: -250.285656 where: bonds (distance) C4'-P energy: -48.405 bonds (distance) P-C4' energy: -47.197 flat angles C4'-P-C4' energy: -56.055 flat angles P-C4'-P energy: -36.846 tors. eta vs tors. theta energy: -61.782 Dist. restrs. and SS energy: 2.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -644.791637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.791637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.080722 (E_RNA) where: Base-Base interactions energy: -416.175 where: short stacking energy: -192.074 Base-Backbone interact. energy: -0.345 local terms energy: -228.561298 where: bonds (distance) C4'-P energy: -44.878 bonds (distance) P-C4' energy: -47.053 flat angles C4'-P-C4' energy: -48.038 flat angles P-C4'-P energy: -29.693 tors. eta vs tors. theta energy: -58.899 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -599.471012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.471012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.721314 (E_RNA) where: Base-Base interactions energy: -382.611 where: short stacking energy: -185.865 Base-Backbone interact. energy: -1.560 local terms energy: -216.550467 where: bonds (distance) C4'-P energy: -45.685 bonds (distance) P-C4' energy: -39.614 flat angles C4'-P-C4' energy: -44.435 flat angles P-C4'-P energy: -35.068 tors. eta vs tors. theta energy: -51.749 Dist. restrs. and SS energy: 1.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -520.342172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.342172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.457509 (E_RNA) where: Base-Base interactions energy: -314.106 where: short stacking energy: -148.261 Base-Backbone interact. energy: -0.279 local terms energy: -207.072931 where: bonds (distance) C4'-P energy: -41.916 bonds (distance) P-C4' energy: -42.921 flat angles C4'-P-C4' energy: -45.394 flat angles P-C4'-P energy: -30.652 tors. eta vs tors. theta energy: -46.189 Dist. restrs. and SS energy: 1.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -507.430368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.430368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.179297 (E_RNA) where: Base-Base interactions energy: -326.822 where: short stacking energy: -153.451 Base-Backbone interact. energy: -0.853 local terms energy: -180.504989 where: bonds (distance) C4'-P energy: -37.754 bonds (distance) P-C4' energy: -41.098 flat angles C4'-P-C4' energy: -43.595 flat angles P-C4'-P energy: -20.435 tors. eta vs tors. theta energy: -37.623 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -498.694333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.694333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.449403 (E_RNA) where: Base-Base interactions energy: -315.709 where: short stacking energy: -145.882 Base-Backbone interact. energy: -0.069 local terms energy: -183.671246 where: bonds (distance) C4'-P energy: -23.447 bonds (distance) P-C4' energy: -46.921 flat angles C4'-P-C4' energy: -42.130 flat angles P-C4'-P energy: -29.354 tors. eta vs tors. theta energy: -41.820 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -475.377643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.377643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.658546 (E_RNA) where: Base-Base interactions energy: -299.077 where: short stacking energy: -139.707 Base-Backbone interact. energy: 0.075 local terms energy: -176.656730 where: bonds (distance) C4'-P energy: -38.180 bonds (distance) P-C4' energy: -41.294 flat angles C4'-P-C4' energy: -37.773 flat angles P-C4'-P energy: -24.924 tors. eta vs tors. theta energy: -34.486 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -456.920834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.920834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.401348 (E_RNA) where: Base-Base interactions energy: -281.505 where: short stacking energy: -125.317 Base-Backbone interact. energy: 0.522 local terms energy: -176.418582 where: bonds (distance) C4'-P energy: -35.267 bonds (distance) P-C4' energy: -42.069 flat angles C4'-P-C4' energy: -32.287 flat angles P-C4'-P energy: -32.324 tors. eta vs tors. theta energy: -34.473 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -434.198794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.198794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.775761 (E_RNA) where: Base-Base interactions energy: -278.360 where: short stacking energy: -134.427 Base-Backbone interact. energy: -0.686 local terms energy: -155.729087 where: bonds (distance) C4'-P energy: -29.724 bonds (distance) P-C4' energy: -41.937 flat angles C4'-P-C4' energy: -38.117 flat angles P-C4'-P energy: -23.402 tors. eta vs tors. theta energy: -22.549 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -758.584062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.584062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.085221 (E_RNA) where: Base-Base interactions energy: -517.185 where: short stacking energy: -218.709 Base-Backbone interact. energy: -0.813 local terms energy: -241.087243 where: bonds (distance) C4'-P energy: -41.522 bonds (distance) P-C4' energy: -49.937 flat angles C4'-P-C4' energy: -54.062 flat angles P-C4'-P energy: -31.512 tors. eta vs tors. theta energy: -64.054 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -709.271671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.271671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.360278 (E_RNA) where: Base-Base interactions energy: -460.828 where: short stacking energy: -218.773 Base-Backbone interact. energy: -2.251 local terms energy: -246.281944 where: bonds (distance) C4'-P energy: -48.594 bonds (distance) P-C4' energy: -40.209 flat angles C4'-P-C4' energy: -45.865 flat angles P-C4'-P energy: -42.581 tors. eta vs tors. theta energy: -69.032 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -644.217770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.217770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.509732 (E_RNA) where: Base-Base interactions energy: -414.374 where: short stacking energy: -203.476 Base-Backbone interact. energy: -1.586 local terms energy: -228.550194 where: bonds (distance) C4'-P energy: -43.417 bonds (distance) P-C4' energy: -45.104 flat angles C4'-P-C4' energy: -54.911 flat angles P-C4'-P energy: -25.994 tors. eta vs tors. theta energy: -59.124 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -610.902076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.902076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.969272 (E_RNA) where: Base-Base interactions energy: -396.059 where: short stacking energy: -192.763 Base-Backbone interact. energy: -0.368 local terms energy: -214.541959 where: bonds (distance) C4'-P energy: -39.328 bonds (distance) P-C4' energy: -43.693 flat angles C4'-P-C4' energy: -40.584 flat angles P-C4'-P energy: -29.298 tors. eta vs tors. theta energy: -61.638 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -536.730071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.730071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.936785 (E_RNA) where: Base-Base interactions energy: -334.597 where: short stacking energy: -161.698 Base-Backbone interact. energy: -0.727 local terms energy: -201.612694 where: bonds (distance) C4'-P energy: -41.433 bonds (distance) P-C4' energy: -38.242 flat angles C4'-P-C4' energy: -49.554 flat angles P-C4'-P energy: -30.363 tors. eta vs tors. theta energy: -42.020 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -497.746259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.746259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.601598 (E_RNA) where: Base-Base interactions energy: -322.248 where: short stacking energy: -153.347 Base-Backbone interact. energy: 0.629 local terms energy: -177.982964 where: bonds (distance) C4'-P energy: -42.675 bonds (distance) P-C4' energy: -34.771 flat angles C4'-P-C4' energy: -39.899 flat angles P-C4'-P energy: -24.851 tors. eta vs tors. theta energy: -35.788 Dist. restrs. and SS energy: 1.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -490.584742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.584742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.445585 (E_RNA) where: Base-Base interactions energy: -300.922 where: short stacking energy: -159.676 Base-Backbone interact. energy: -0.453 local terms energy: -190.070795 where: bonds (distance) C4'-P energy: -37.417 bonds (distance) P-C4' energy: -39.597 flat angles C4'-P-C4' energy: -41.521 flat angles P-C4'-P energy: -28.456 tors. eta vs tors. theta energy: -43.080 Dist. restrs. and SS energy: 0.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -464.469227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.469227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.213461 (E_RNA) where: Base-Base interactions energy: -291.104 where: short stacking energy: -134.225 Base-Backbone interact. energy: -0.525 local terms energy: -173.583929 where: bonds (distance) C4'-P energy: -33.551 bonds (distance) P-C4' energy: -44.740 flat angles C4'-P-C4' energy: -32.278 flat angles P-C4'-P energy: -27.432 tors. eta vs tors. theta energy: -35.583 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -423.492445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.492445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.821166 (E_RNA) where: Base-Base interactions energy: -255.974 where: short stacking energy: -121.463 Base-Backbone interact. energy: 3.483 local terms energy: -171.329610 where: bonds (distance) C4'-P energy: -41.815 bonds (distance) P-C4' energy: -44.140 flat angles C4'-P-C4' energy: -44.290 flat angles P-C4'-P energy: -22.531 tors. eta vs tors. theta energy: -18.553 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -437.229068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.229068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.605340 (E_RNA) where: Base-Base interactions energy: -278.780 where: short stacking energy: -125.097 Base-Backbone interact. energy: 2.024 local terms energy: -160.849122 where: bonds (distance) C4'-P energy: -42.035 bonds (distance) P-C4' energy: -42.023 flat angles C4'-P-C4' energy: -35.272 flat angles P-C4'-P energy: -17.907 tors. eta vs tors. theta energy: -23.612 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -758.805814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.805814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.534472 (E_RNA) where: Base-Base interactions energy: -510.086 where: short stacking energy: -221.396 Base-Backbone interact. energy: -1.419 local terms energy: -248.030031 where: bonds (distance) C4'-P energy: -46.188 bonds (distance) P-C4' energy: -52.796 flat angles C4'-P-C4' energy: -45.152 flat angles P-C4'-P energy: -34.449 tors. eta vs tors. theta energy: -69.445 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -694.189281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.189281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.313561 (E_RNA) where: Base-Base interactions energy: -436.510 where: short stacking energy: -207.067 Base-Backbone interact. energy: -2.355 local terms energy: -255.447781 where: bonds (distance) C4'-P energy: -53.957 bonds (distance) P-C4' energy: -46.744 flat angles C4'-P-C4' energy: -54.811 flat angles P-C4'-P energy: -36.604 tors. eta vs tors. theta energy: -63.331 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -636.366343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.366343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.702474 (E_RNA) where: Base-Base interactions energy: -413.821 where: short stacking energy: -192.763 Base-Backbone interact. energy: -1.240 local terms energy: -221.641428 where: bonds (distance) C4'-P energy: -45.985 bonds (distance) P-C4' energy: -43.633 flat angles C4'-P-C4' energy: -50.609 flat angles P-C4'-P energy: -31.366 tors. eta vs tors. theta energy: -50.048 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -610.678272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.678272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.088127 (E_RNA) where: Base-Base interactions energy: -405.620 where: short stacking energy: -185.798 Base-Backbone interact. energy: -0.512 local terms energy: -204.955379 where: bonds (distance) C4'-P energy: -32.255 bonds (distance) P-C4' energy: -49.181 flat angles C4'-P-C4' energy: -43.333 flat angles P-C4'-P energy: -27.579 tors. eta vs tors. theta energy: -52.608 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -537.447953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.447953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.886611 (E_RNA) where: Base-Base interactions energy: -335.550 where: short stacking energy: -174.642 Base-Backbone interact. energy: -0.744 local terms energy: -202.592519 where: bonds (distance) C4'-P energy: -36.413 bonds (distance) P-C4' energy: -43.913 flat angles C4'-P-C4' energy: -42.218 flat angles P-C4'-P energy: -30.669 tors. eta vs tors. theta energy: -49.379 Dist. restrs. and SS energy: 1.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -541.690540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.690540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.426789 (E_RNA) where: Base-Base interactions energy: -337.237 where: short stacking energy: -155.847 Base-Backbone interact. energy: 1.685 local terms energy: -206.875177 where: bonds (distance) C4'-P energy: -49.060 bonds (distance) P-C4' energy: -45.596 flat angles C4'-P-C4' energy: -46.695 flat angles P-C4'-P energy: -25.261 tors. eta vs tors. theta energy: -40.263 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -493.259223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.259223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.859555 (E_RNA) where: Base-Base interactions energy: -307.704 where: short stacking energy: -138.518 Base-Backbone interact. energy: -0.801 local terms energy: -185.354811 where: bonds (distance) C4'-P energy: -48.775 bonds (distance) P-C4' energy: -47.416 flat angles C4'-P-C4' energy: -44.995 flat angles P-C4'-P energy: -22.483 tors. eta vs tors. theta energy: -21.686 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -492.874698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.874698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.480294 (E_RNA) where: Base-Base interactions energy: -306.656 where: short stacking energy: -156.809 Base-Backbone interact. energy: 1.985 local terms energy: -188.809402 where: bonds (distance) C4'-P energy: -29.061 bonds (distance) P-C4' energy: -40.218 flat angles C4'-P-C4' energy: -42.720 flat angles P-C4'-P energy: -34.763 tors. eta vs tors. theta energy: -42.047 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -452.178134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.178134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.283534 (E_RNA) where: Base-Base interactions energy: -278.358 where: short stacking energy: -127.081 Base-Backbone interact. energy: 0.759 local terms energy: -174.684659 where: bonds (distance) C4'-P energy: -37.870 bonds (distance) P-C4' energy: -43.591 flat angles C4'-P-C4' energy: -42.168 flat angles P-C4'-P energy: -27.228 tors. eta vs tors. theta energy: -23.828 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -424.653561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.653561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.351322 (E_RNA) where: Base-Base interactions energy: -259.931 where: short stacking energy: -125.050 Base-Backbone interact. energy: 0.675 local terms energy: -167.094796 where: bonds (distance) C4'-P energy: -27.670 bonds (distance) P-C4' energy: -34.346 flat angles C4'-P-C4' energy: -39.698 flat angles P-C4'-P energy: -30.917 tors. eta vs tors. theta energy: -34.464 Dist. restrs. and SS energy: 1.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -750.636815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.636815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.317298 (E_RNA) where: Base-Base interactions energy: -502.715 where: short stacking energy: -206.854 Base-Backbone interact. energy: -3.769 local terms energy: -244.832775 where: bonds (distance) C4'-P energy: -44.439 bonds (distance) P-C4' energy: -47.771 flat angles C4'-P-C4' energy: -49.359 flat angles P-C4'-P energy: -39.373 tors. eta vs tors. theta energy: -63.891 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -684.903073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.903073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.255932 (E_RNA) where: Base-Base interactions energy: -450.573 where: short stacking energy: -209.771 Base-Backbone interact. energy: -1.855 local terms energy: -232.828631 where: bonds (distance) C4'-P energy: -44.132 bonds (distance) P-C4' energy: -45.824 flat angles C4'-P-C4' energy: -45.969 flat angles P-C4'-P energy: -34.284 tors. eta vs tors. theta energy: -62.619 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -646.153727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.153727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.345290 (E_RNA) where: Base-Base interactions energy: -415.210 where: short stacking energy: -197.387 Base-Backbone interact. energy: -1.734 local terms energy: -229.401320 where: bonds (distance) C4'-P energy: -50.039 bonds (distance) P-C4' energy: -44.640 flat angles C4'-P-C4' energy: -48.695 flat angles P-C4'-P energy: -25.639 tors. eta vs tors. theta energy: -60.388 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -627.094766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.094766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.111911 (E_RNA) where: Base-Base interactions energy: -400.033 where: short stacking energy: -168.955 Base-Backbone interact. energy: -0.387 local terms energy: -226.691296 where: bonds (distance) C4'-P energy: -48.168 bonds (distance) P-C4' energy: -43.771 flat angles C4'-P-C4' energy: -49.357 flat angles P-C4'-P energy: -35.287 tors. eta vs tors. theta energy: -50.109 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -585.392106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.392106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.616954 (E_RNA) where: Base-Base interactions energy: -372.058 where: short stacking energy: -198.908 Base-Backbone interact. energy: -0.340 local terms energy: -213.219106 where: bonds (distance) C4'-P energy: -37.182 bonds (distance) P-C4' energy: -41.987 flat angles C4'-P-C4' energy: -46.223 flat angles P-C4'-P energy: -33.501 tors. eta vs tors. theta energy: -54.326 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -542.533628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.533628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.073309 (E_RNA) where: Base-Base interactions energy: -340.099 where: short stacking energy: -165.544 Base-Backbone interact. energy: 0.518 local terms energy: -203.491811 where: bonds (distance) C4'-P energy: -36.360 bonds (distance) P-C4' energy: -43.624 flat angles C4'-P-C4' energy: -34.577 flat angles P-C4'-P energy: -36.220 tors. eta vs tors. theta energy: -52.711 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -510.015759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.015759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.111768 (E_RNA) where: Base-Base interactions energy: -322.670 where: short stacking energy: -149.187 Base-Backbone interact. energy: -1.432 local terms energy: -186.009936 where: bonds (distance) C4'-P energy: -42.414 bonds (distance) P-C4' energy: -34.432 flat angles C4'-P-C4' energy: -38.482 flat angles P-C4'-P energy: -33.482 tors. eta vs tors. theta energy: -37.199 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -450.178430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.178430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.542392 (E_RNA) where: Base-Base interactions energy: -281.128 where: short stacking energy: -149.134 Base-Backbone interact. energy: -0.349 local terms energy: -169.065167 where: bonds (distance) C4'-P energy: -34.221 bonds (distance) P-C4' energy: -37.879 flat angles C4'-P-C4' energy: -40.187 flat angles P-C4'-P energy: -28.000 tors. eta vs tors. theta energy: -28.778 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -459.383916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.383916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.766873 (E_RNA) where: Base-Base interactions energy: -284.481 where: short stacking energy: -133.733 Base-Backbone interact. energy: -2.007 local terms energy: -173.278693 where: bonds (distance) C4'-P energy: -36.295 bonds (distance) P-C4' energy: -42.988 flat angles C4'-P-C4' energy: -33.140 flat angles P-C4'-P energy: -25.899 tors. eta vs tors. theta energy: -34.958 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -417.156662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.156662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.104294 (E_RNA) where: Base-Base interactions energy: -272.807 where: short stacking energy: -125.167 Base-Backbone interact. energy: -0.546 local terms energy: -144.751218 where: bonds (distance) C4'-P energy: -26.833 bonds (distance) P-C4' energy: -42.537 flat angles C4'-P-C4' energy: -31.116 flat angles P-C4'-P energy: -21.358 tors. eta vs tors. theta energy: -22.908 Dist. restrs. and SS energy: 0.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -740.690207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.690207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.268883 (E_RNA) where: Base-Base interactions energy: -501.363 where: short stacking energy: -213.815 Base-Backbone interact. energy: -2.621 local terms energy: -237.285336 where: bonds (distance) C4'-P energy: -54.585 bonds (distance) P-C4' energy: -37.945 flat angles C4'-P-C4' energy: -43.385 flat angles P-C4'-P energy: -35.201 tors. eta vs tors. theta energy: -66.170 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -683.006692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.006692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.693671 (E_RNA) where: Base-Base interactions energy: -452.670 where: short stacking energy: -199.772 Base-Backbone interact. energy: -2.176 local terms energy: -228.847888 where: bonds (distance) C4'-P energy: -37.684 bonds (distance) P-C4' energy: -43.877 flat angles C4'-P-C4' energy: -50.159 flat angles P-C4'-P energy: -41.620 tors. eta vs tors. theta energy: -55.509 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -652.845693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.845693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.083338 (E_RNA) where: Base-Base interactions energy: -423.131 where: short stacking energy: -197.905 Base-Backbone interact. energy: -0.337 local terms energy: -229.614792 where: bonds (distance) C4'-P energy: -46.065 bonds (distance) P-C4' energy: -49.163 flat angles C4'-P-C4' energy: -49.721 flat angles P-C4'-P energy: -29.311 tors. eta vs tors. theta energy: -55.355 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -620.124525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.124525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.579715 (E_RNA) where: Base-Base interactions energy: -422.609 where: short stacking energy: -180.093 Base-Backbone interact. energy: -0.693 local terms energy: -197.277519 where: bonds (distance) C4'-P energy: -33.319 bonds (distance) P-C4' energy: -35.327 flat angles C4'-P-C4' energy: -45.053 flat angles P-C4'-P energy: -35.210 tors. eta vs tors. theta energy: -48.368 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -529.124907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.124907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.446536 (E_RNA) where: Base-Base interactions energy: -336.444 where: short stacking energy: -153.135 Base-Backbone interact. energy: -0.288 local terms energy: -192.714403 where: bonds (distance) C4'-P energy: -43.264 bonds (distance) P-C4' energy: -42.241 flat angles C4'-P-C4' energy: -38.684 flat angles P-C4'-P energy: -29.055 tors. eta vs tors. theta energy: -39.470 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -539.633028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.633028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.124476 (E_RNA) where: Base-Base interactions energy: -348.956 where: short stacking energy: -154.095 Base-Backbone interact. energy: -1.791 local terms energy: -189.376902 where: bonds (distance) C4'-P energy: -39.726 bonds (distance) P-C4' energy: -37.495 flat angles C4'-P-C4' energy: -49.801 flat angles P-C4'-P energy: -26.393 tors. eta vs tors. theta energy: -35.962 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -486.006259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.006259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.259882 (E_RNA) where: Base-Base interactions energy: -310.910 where: short stacking energy: -139.848 Base-Backbone interact. energy: 1.317 local terms energy: -176.666717 where: bonds (distance) C4'-P energy: -35.584 bonds (distance) P-C4' energy: -44.262 flat angles C4'-P-C4' energy: -40.599 flat angles P-C4'-P energy: -24.832 tors. eta vs tors. theta energy: -31.389 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -459.416384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.416384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.488012 (E_RNA) where: Base-Base interactions energy: -284.035 where: short stacking energy: -134.176 Base-Backbone interact. energy: -1.749 local terms energy: -175.704063 where: bonds (distance) C4'-P energy: -42.400 bonds (distance) P-C4' energy: -47.176 flat angles C4'-P-C4' energy: -38.605 flat angles P-C4'-P energy: -25.785 tors. eta vs tors. theta energy: -21.738 Dist. restrs. and SS energy: 2.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -434.336169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.336169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.490183 (E_RNA) where: Base-Base interactions energy: -271.833 where: short stacking energy: -123.973 Base-Backbone interact. energy: -2.141 local terms energy: -161.516253 where: bonds (distance) C4'-P energy: -44.988 bonds (distance) P-C4' energy: -44.179 flat angles C4'-P-C4' energy: -31.823 flat angles P-C4'-P energy: -20.758 tors. eta vs tors. theta energy: -19.768 Dist. restrs. and SS energy: 1.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -438.455397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.455397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.785766 (E_RNA) where: Base-Base interactions energy: -270.785 where: short stacking energy: -126.519 Base-Backbone interact. energy: -1.029 local terms energy: -166.971293 where: bonds (distance) C4'-P energy: -34.779 bonds (distance) P-C4' energy: -46.719 flat angles C4'-P-C4' energy: -34.483 flat angles P-C4'-P energy: -25.406 tors. eta vs tors. theta energy: -25.584 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -735.848792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.848792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.741897 (E_RNA) where: Base-Base interactions energy: -496.348 where: short stacking energy: -213.275 Base-Backbone interact. energy: -0.984 local terms energy: -239.409880 where: bonds (distance) C4'-P energy: -40.175 bonds (distance) P-C4' energy: -52.114 flat angles C4'-P-C4' energy: -49.214 flat angles P-C4'-P energy: -33.444 tors. eta vs tors. theta energy: -64.464 Dist. restrs. and SS energy: 0.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -686.950491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.950491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.399067 (E_RNA) where: Base-Base interactions energy: -445.530 where: short stacking energy: -193.584 Base-Backbone interact. energy: 1.371 local terms energy: -243.240415 where: bonds (distance) C4'-P energy: -46.151 bonds (distance) P-C4' energy: -49.091 flat angles C4'-P-C4' energy: -50.216 flat angles P-C4'-P energy: -32.153 tors. eta vs tors. theta energy: -65.629 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -654.511638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.511638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.989686 (E_RNA) where: Base-Base interactions energy: -415.980 where: short stacking energy: -192.215 Base-Backbone interact. energy: -0.945 local terms energy: -238.064162 where: bonds (distance) C4'-P energy: -46.358 bonds (distance) P-C4' energy: -50.668 flat angles C4'-P-C4' energy: -49.445 flat angles P-C4'-P energy: -37.059 tors. eta vs tors. theta energy: -54.533 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -604.433683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.433683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.862462 (E_RNA) where: Base-Base interactions energy: -382.133 where: short stacking energy: -196.414 Base-Backbone interact. energy: -1.078 local terms energy: -221.650961 where: bonds (distance) C4'-P energy: -44.539 bonds (distance) P-C4' energy: -48.231 flat angles C4'-P-C4' energy: -42.977 flat angles P-C4'-P energy: -33.500 tors. eta vs tors. theta energy: -52.405 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -550.907118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.907118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.401415 (E_RNA) where: Base-Base interactions energy: -338.801 where: short stacking energy: -161.513 Base-Backbone interact. energy: -1.197 local terms energy: -211.404214 where: bonds (distance) C4'-P energy: -48.057 bonds (distance) P-C4' energy: -49.360 flat angles C4'-P-C4' energy: -42.609 flat angles P-C4'-P energy: -31.087 tors. eta vs tors. theta energy: -40.292 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -534.693093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.693093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.765283 (E_RNA) where: Base-Base interactions energy: -335.465 where: short stacking energy: -172.349 Base-Backbone interact. energy: -1.010 local terms energy: -199.289929 where: bonds (distance) C4'-P energy: -36.556 bonds (distance) P-C4' energy: -42.344 flat angles C4'-P-C4' energy: -39.823 flat angles P-C4'-P energy: -36.570 tors. eta vs tors. theta energy: -43.997 Dist. restrs. and SS energy: 1.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -494.099864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.099864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.172054 (E_RNA) where: Base-Base interactions energy: -304.090 where: short stacking energy: -142.125 Base-Backbone interact. energy: 0.456 local terms energy: -190.538338 where: bonds (distance) C4'-P energy: -36.717 bonds (distance) P-C4' energy: -41.768 flat angles C4'-P-C4' energy: -48.294 flat angles P-C4'-P energy: -27.647 tors. eta vs tors. theta energy: -36.113 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -499.051202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.051202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.477379 (E_RNA) where: Base-Base interactions energy: -321.814 where: short stacking energy: -149.581 Base-Backbone interact. energy: -1.004 local terms energy: -176.659190 where: bonds (distance) C4'-P energy: -32.354 bonds (distance) P-C4' energy: -38.870 flat angles C4'-P-C4' energy: -39.117 flat angles P-C4'-P energy: -21.856 tors. eta vs tors. theta energy: -44.462 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -436.336180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.336180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.503480 (E_RNA) where: Base-Base interactions energy: -279.433 where: short stacking energy: -128.450 Base-Backbone interact. energy: 2.553 local terms energy: -159.624115 where: bonds (distance) C4'-P energy: -26.235 bonds (distance) P-C4' energy: -40.806 flat angles C4'-P-C4' energy: -37.210 flat angles P-C4'-P energy: -31.040 tors. eta vs tors. theta energy: -24.332 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -405.316296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.316296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.881904 (E_RNA) where: Base-Base interactions energy: -255.227 where: short stacking energy: -116.072 Base-Backbone interact. energy: -0.054 local terms energy: -150.601498 where: bonds (distance) C4'-P energy: -44.274 bonds (distance) P-C4' energy: -22.674 flat angles C4'-P-C4' energy: -31.023 flat angles P-C4'-P energy: -27.424 tors. eta vs tors. theta energy: -25.205 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -740.429808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.429808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.786430 (E_RNA) where: Base-Base interactions energy: -497.311 where: short stacking energy: -220.213 Base-Backbone interact. energy: -2.145 local terms energy: -241.330550 where: bonds (distance) C4'-P energy: -47.199 bonds (distance) P-C4' energy: -40.135 flat angles C4'-P-C4' energy: -48.519 flat angles P-C4'-P energy: -33.613 tors. eta vs tors. theta energy: -71.864 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -679.670801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.670801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.177557 (E_RNA) where: Base-Base interactions energy: -465.754 where: short stacking energy: -218.659 Base-Backbone interact. energy: 3.304 local terms energy: -217.727288 where: bonds (distance) C4'-P energy: -48.835 bonds (distance) P-C4' energy: -33.135 flat angles C4'-P-C4' energy: -43.497 flat angles P-C4'-P energy: -30.199 tors. eta vs tors. theta energy: -62.060 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -642.095957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.095957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.374472 (E_RNA) where: Base-Base interactions energy: -413.193 where: short stacking energy: -205.142 Base-Backbone interact. energy: -0.624 local terms energy: -228.557742 where: bonds (distance) C4'-P energy: -47.825 bonds (distance) P-C4' energy: -46.647 flat angles C4'-P-C4' energy: -53.106 flat angles P-C4'-P energy: -25.260 tors. eta vs tors. theta energy: -55.720 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -623.204726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.204726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.779108 (E_RNA) where: Base-Base interactions energy: -400.266 where: short stacking energy: -192.745 Base-Backbone interact. energy: -0.439 local terms energy: -223.073784 where: bonds (distance) C4'-P energy: -44.083 bonds (distance) P-C4' energy: -46.978 flat angles C4'-P-C4' energy: -51.866 flat angles P-C4'-P energy: -26.627 tors. eta vs tors. theta energy: -53.519 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -565.569169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.569169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.298150 (E_RNA) where: Base-Base interactions energy: -351.626 where: short stacking energy: -154.762 Base-Backbone interact. energy: 0.334 local terms energy: -215.006369 where: bonds (distance) C4'-P energy: -53.425 bonds (distance) P-C4' energy: -40.945 flat angles C4'-P-C4' energy: -42.515 flat angles P-C4'-P energy: -32.764 tors. eta vs tors. theta energy: -45.357 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -501.077588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.077588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.328050 (E_RNA) where: Base-Base interactions energy: -321.675 where: short stacking energy: -164.518 Base-Backbone interact. energy: 2.012 local terms energy: -181.665096 where: bonds (distance) C4'-P energy: -35.520 bonds (distance) P-C4' energy: -43.991 flat angles C4'-P-C4' energy: -42.875 flat angles P-C4'-P energy: -21.124 tors. eta vs tors. theta energy: -38.156 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -513.250672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.250672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.370114 (E_RNA) where: Base-Base interactions energy: -309.115 where: short stacking energy: -148.441 Base-Backbone interact. energy: 1.229 local terms energy: -205.484054 where: bonds (distance) C4'-P energy: -42.752 bonds (distance) P-C4' energy: -45.130 flat angles C4'-P-C4' energy: -45.855 flat angles P-C4'-P energy: -25.752 tors. eta vs tors. theta energy: -45.994 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -474.535766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.535766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.553807 (E_RNA) where: Base-Base interactions energy: -298.699 where: short stacking energy: -130.837 Base-Backbone interact. energy: -0.804 local terms energy: -175.051253 where: bonds (distance) C4'-P energy: -47.438 bonds (distance) P-C4' energy: -46.696 flat angles C4'-P-C4' energy: -34.471 flat angles P-C4'-P energy: -17.990 tors. eta vs tors. theta energy: -28.456 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -440.313240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.313240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.735090 (E_RNA) where: Base-Base interactions energy: -256.197 where: short stacking energy: -121.559 Base-Backbone interact. energy: -0.755 local terms energy: -183.782993 where: bonds (distance) C4'-P energy: -41.822 bonds (distance) P-C4' energy: -53.321 flat angles C4'-P-C4' energy: -46.127 flat angles P-C4'-P energy: -21.493 tors. eta vs tors. theta energy: -21.020 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -424.207799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.207799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.570363 (E_RNA) where: Base-Base interactions energy: -256.195 where: short stacking energy: -123.626 Base-Backbone interact. energy: -1.155 local terms energy: -167.220660 where: bonds (distance) C4'-P energy: -41.702 bonds (distance) P-C4' energy: -44.277 flat angles C4'-P-C4' energy: -34.290 flat angles P-C4'-P energy: -19.434 tors. eta vs tors. theta energy: -27.517 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -775.375394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.375394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.667630 (E_RNA) where: Base-Base interactions energy: -523.241 where: short stacking energy: -222.518 Base-Backbone interact. energy: -2.829 local terms energy: -249.597057 where: bonds (distance) C4'-P energy: -51.433 bonds (distance) P-C4' energy: -48.358 flat angles C4'-P-C4' energy: -49.062 flat angles P-C4'-P energy: -31.147 tors. eta vs tors. theta energy: -69.598 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -708.586913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.586913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.846240 (E_RNA) where: Base-Base interactions energy: -481.615 where: short stacking energy: -204.435 Base-Backbone interact. energy: -2.452 local terms energy: -224.779017 where: bonds (distance) C4'-P energy: -49.877 bonds (distance) P-C4' energy: -38.226 flat angles C4'-P-C4' energy: -50.162 flat angles P-C4'-P energy: -24.904 tors. eta vs tors. theta energy: -61.610 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -639.574721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.574721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.939285 (E_RNA) where: Base-Base interactions energy: -409.812 where: short stacking energy: -204.938 Base-Backbone interact. energy: -1.493 local terms energy: -228.634438 where: bonds (distance) C4'-P energy: -40.694 bonds (distance) P-C4' energy: -51.099 flat angles C4'-P-C4' energy: -41.687 flat angles P-C4'-P energy: -33.047 tors. eta vs tors. theta energy: -62.108 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -624.067373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.067373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.048058 (E_RNA) where: Base-Base interactions energy: -403.363 where: short stacking energy: -185.728 Base-Backbone interact. energy: 0.207 local terms energy: -221.891550 where: bonds (distance) C4'-P energy: -52.742 bonds (distance) P-C4' energy: -43.476 flat angles C4'-P-C4' energy: -42.772 flat angles P-C4'-P energy: -29.783 tors. eta vs tors. theta energy: -53.119 Dist. restrs. and SS energy: 0.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -540.911593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.911593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.431092 (E_RNA) where: Base-Base interactions energy: -338.602 where: short stacking energy: -150.015 Base-Backbone interact. energy: -0.478 local terms energy: -202.350858 where: bonds (distance) C4'-P energy: -40.165 bonds (distance) P-C4' energy: -48.294 flat angles C4'-P-C4' energy: -37.893 flat angles P-C4'-P energy: -35.147 tors. eta vs tors. theta energy: -40.852 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -503.332425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.332425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.577784 (E_RNA) where: Base-Base interactions energy: -302.472 where: short stacking energy: -154.339 Base-Backbone interact. energy: 0.254 local terms energy: -201.359591 where: bonds (distance) C4'-P energy: -43.619 bonds (distance) P-C4' energy: -43.886 flat angles C4'-P-C4' energy: -46.499 flat angles P-C4'-P energy: -32.392 tors. eta vs tors. theta energy: -34.964 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -511.646044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.646044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.399110 (E_RNA) where: Base-Base interactions energy: -330.947 where: short stacking energy: -171.983 Base-Backbone interact. energy: -0.073 local terms energy: -181.379158 where: bonds (distance) C4'-P energy: -45.648 bonds (distance) P-C4' energy: -31.585 flat angles C4'-P-C4' energy: -38.345 flat angles P-C4'-P energy: -12.637 tors. eta vs tors. theta energy: -53.164 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -500.274003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.274003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.375449 (E_RNA) where: Base-Base interactions energy: -299.454 where: short stacking energy: -144.179 Base-Backbone interact. energy: -0.388 local terms energy: -200.533069 where: bonds (distance) C4'-P energy: -44.872 bonds (distance) P-C4' energy: -46.875 flat angles C4'-P-C4' energy: -49.696 flat angles P-C4'-P energy: -25.568 tors. eta vs tors. theta energy: -33.523 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -460.117206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.117206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.539421 (E_RNA) where: Base-Base interactions energy: -280.315 where: short stacking energy: -125.935 Base-Backbone interact. energy: -0.231 local terms energy: -179.993409 where: bonds (distance) C4'-P energy: -34.906 bonds (distance) P-C4' energy: -50.377 flat angles C4'-P-C4' energy: -36.906 flat angles P-C4'-P energy: -19.493 tors. eta vs tors. theta energy: -38.312 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -420.582300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.582300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.926190 (E_RNA) where: Base-Base interactions energy: -259.506 where: short stacking energy: -110.030 Base-Backbone interact. energy: -0.680 local terms energy: -160.740260 where: bonds (distance) C4'-P energy: -33.362 bonds (distance) P-C4' energy: -46.054 flat angles C4'-P-C4' energy: -35.804 flat angles P-C4'-P energy: -22.012 tors. eta vs tors. theta energy: -23.508 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -756.615834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.615834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.243917 (E_RNA) where: Base-Base interactions energy: -509.024 where: short stacking energy: -220.141 Base-Backbone interact. energy: -2.813 local terms energy: -245.406714 where: bonds (distance) C4'-P energy: -48.059 bonds (distance) P-C4' energy: -52.207 flat angles C4'-P-C4' energy: -43.068 flat angles P-C4'-P energy: -37.404 tors. eta vs tors. theta energy: -64.670 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -696.044798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.044798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.516079 (E_RNA) where: Base-Base interactions energy: -463.348 where: short stacking energy: -215.316 Base-Backbone interact. energy: -1.495 local terms energy: -232.673592 where: bonds (distance) C4'-P energy: -52.257 bonds (distance) P-C4' energy: -38.933 flat angles C4'-P-C4' energy: -47.277 flat angles P-C4'-P energy: -30.893 tors. eta vs tors. theta energy: -63.313 Dist. restrs. and SS energy: 1.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -641.643245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.643245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.225679 (E_RNA) where: Base-Base interactions energy: -427.851 where: short stacking energy: -181.177 Base-Backbone interact. energy: -0.312 local terms energy: -215.062566 where: bonds (distance) C4'-P energy: -29.057 bonds (distance) P-C4' energy: -44.964 flat angles C4'-P-C4' energy: -49.692 flat angles P-C4'-P energy: -36.693 tors. eta vs tors. theta energy: -54.656 Dist. restrs. and SS energy: 1.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -625.677066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.677066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.897637 (E_RNA) where: Base-Base interactions energy: -400.469 where: short stacking energy: -183.747 Base-Backbone interact. energy: -2.675 local terms energy: -222.752768 where: bonds (distance) C4'-P energy: -42.770 bonds (distance) P-C4' energy: -47.178 flat angles C4'-P-C4' energy: -43.124 flat angles P-C4'-P energy: -36.964 tors. eta vs tors. theta energy: -52.717 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -552.927235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.927235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.489786 (E_RNA) where: Base-Base interactions energy: -348.947 where: short stacking energy: -171.031 Base-Backbone interact. energy: -0.457 local terms energy: -204.085993 where: bonds (distance) C4'-P energy: -32.971 bonds (distance) P-C4' energy: -48.890 flat angles C4'-P-C4' energy: -45.610 flat angles P-C4'-P energy: -27.779 tors. eta vs tors. theta energy: -48.836 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -513.012786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.012786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.304928 (E_RNA) where: Base-Base interactions energy: -314.301 where: short stacking energy: -159.414 Base-Backbone interact. energy: -1.640 local terms energy: -197.363759 where: bonds (distance) C4'-P energy: -41.999 bonds (distance) P-C4' energy: -38.821 flat angles C4'-P-C4' energy: -46.082 flat angles P-C4'-P energy: -30.309 tors. eta vs tors. theta energy: -40.153 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -491.570250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.570250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.946912 (E_RNA) where: Base-Base interactions energy: -303.863 where: short stacking energy: -153.120 Base-Backbone interact. energy: -0.595 local terms energy: -187.489224 where: bonds (distance) C4'-P energy: -32.792 bonds (distance) P-C4' energy: -46.896 flat angles C4'-P-C4' energy: -42.551 flat angles P-C4'-P energy: -25.802 tors. eta vs tors. theta energy: -39.449 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -487.403447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.403447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.310778 (E_RNA) where: Base-Base interactions energy: -299.292 where: short stacking energy: -131.636 Base-Backbone interact. energy: -0.413 local terms energy: -188.605190 where: bonds (distance) C4'-P energy: -38.820 bonds (distance) P-C4' energy: -36.578 flat angles C4'-P-C4' energy: -41.822 flat angles P-C4'-P energy: -33.167 tors. eta vs tors. theta energy: -38.218 Dist. restrs. and SS energy: 0.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -433.580069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.580069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.257887 (E_RNA) where: Base-Base interactions energy: -271.442 where: short stacking energy: -123.723 Base-Backbone interact. energy: -0.329 local terms energy: -162.487076 where: bonds (distance) C4'-P energy: -36.831 bonds (distance) P-C4' energy: -38.555 flat angles C4'-P-C4' energy: -39.934 flat angles P-C4'-P energy: -24.596 tors. eta vs tors. theta energy: -22.571 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -407.913896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.913896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.918341 (E_RNA) where: Base-Base interactions energy: -244.774 where: short stacking energy: -107.702 Base-Backbone interact. energy: -1.029 local terms energy: -163.115670 where: bonds (distance) C4'-P energy: -40.304 bonds (distance) P-C4' energy: -45.668 flat angles C4'-P-C4' energy: -32.632 flat angles P-C4'-P energy: -24.508 tors. eta vs tors. theta energy: -20.004 Dist. restrs. and SS energy: 1.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -759.653430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.653430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.252582 (E_RNA) where: Base-Base interactions energy: -518.253 where: short stacking energy: -217.982 Base-Backbone interact. energy: -1.453 local terms energy: -240.546167 where: bonds (distance) C4'-P energy: -44.882 bonds (distance) P-C4' energy: -49.099 flat angles C4'-P-C4' energy: -46.942 flat angles P-C4'-P energy: -33.866 tors. eta vs tors. theta energy: -65.758 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -689.446095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.446095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.020482 (E_RNA) where: Base-Base interactions energy: -444.248 where: short stacking energy: -205.900 Base-Backbone interact. energy: -1.046 local terms energy: -244.726476 where: bonds (distance) C4'-P energy: -50.331 bonds (distance) P-C4' energy: -49.357 flat angles C4'-P-C4' energy: -53.173 flat angles P-C4'-P energy: -37.726 tors. eta vs tors. theta energy: -54.140 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -650.996896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.996896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.352295 (E_RNA) where: Base-Base interactions energy: -419.454 where: short stacking energy: -210.517 Base-Backbone interact. energy: -0.217 local terms energy: -231.681517 where: bonds (distance) C4'-P energy: -47.470 bonds (distance) P-C4' energy: -46.335 flat angles C4'-P-C4' energy: -40.923 flat angles P-C4'-P energy: -39.722 tors. eta vs tors. theta energy: -57.232 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -621.752066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.752066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.974147 (E_RNA) where: Base-Base interactions energy: -420.939 where: short stacking energy: -174.536 Base-Backbone interact. energy: -1.789 local terms energy: -199.246638 where: bonds (distance) C4'-P energy: -42.851 bonds (distance) P-C4' energy: -42.440 flat angles C4'-P-C4' energy: -46.048 flat angles P-C4'-P energy: -27.387 tors. eta vs tors. theta energy: -40.521 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -554.055683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.055683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.114868 (E_RNA) where: Base-Base interactions energy: -338.931 where: short stacking energy: -170.845 Base-Backbone interact. energy: 0.651 local terms energy: -215.834479 where: bonds (distance) C4'-P energy: -46.359 bonds (distance) P-C4' energy: -43.107 flat angles C4'-P-C4' energy: -47.169 flat angles P-C4'-P energy: -32.329 tors. eta vs tors. theta energy: -46.870 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -506.866523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.866523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.963141 (E_RNA) where: Base-Base interactions energy: -318.573 where: short stacking energy: -154.102 Base-Backbone interact. energy: -0.269 local terms energy: -188.121675 where: bonds (distance) C4'-P energy: -40.426 bonds (distance) P-C4' energy: -38.096 flat angles C4'-P-C4' energy: -42.966 flat angles P-C4'-P energy: -28.111 tors. eta vs tors. theta energy: -38.522 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -491.017685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.017685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.437286 (E_RNA) where: Base-Base interactions energy: -297.539 where: short stacking energy: -138.370 Base-Backbone interact. energy: 3.579 local terms energy: -197.477454 where: bonds (distance) C4'-P energy: -41.239 bonds (distance) P-C4' energy: -48.091 flat angles C4'-P-C4' energy: -37.762 flat angles P-C4'-P energy: -37.739 tors. eta vs tors. theta energy: -32.647 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -446.356476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.356476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.817373 (E_RNA) where: Base-Base interactions energy: -272.076 where: short stacking energy: -118.543 Base-Backbone interact. energy: 2.570 local terms energy: -177.311117 where: bonds (distance) C4'-P energy: -48.148 bonds (distance) P-C4' energy: -51.843 flat angles C4'-P-C4' energy: -36.947 flat angles P-C4'-P energy: -12.031 tors. eta vs tors. theta energy: -28.342 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -468.476907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.476907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.111660 (E_RNA) where: Base-Base interactions energy: -301.406 where: short stacking energy: -153.637 Base-Backbone interact. energy: 1.589 local terms energy: -169.294464 where: bonds (distance) C4'-P energy: -37.076 bonds (distance) P-C4' energy: -41.501 flat angles C4'-P-C4' energy: -36.282 flat angles P-C4'-P energy: -24.318 tors. eta vs tors. theta energy: -30.117 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -428.693082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.693082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.671518 (E_RNA) where: Base-Base interactions energy: -263.857 where: short stacking energy: -126.927 Base-Backbone interact. energy: -0.631 local terms energy: -165.182988 where: bonds (distance) C4'-P energy: -31.346 bonds (distance) P-C4' energy: -32.510 flat angles C4'-P-C4' energy: -48.767 flat angles P-C4'-P energy: -19.676 tors. eta vs tors. theta energy: -32.883 Dist. restrs. and SS energy: 0.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -740.094604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.094604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.776799 (E_RNA) where: Base-Base interactions energy: -495.727 where: short stacking energy: -211.705 Base-Backbone interact. energy: -1.914 local terms energy: -243.136162 where: bonds (distance) C4'-P energy: -54.182 bonds (distance) P-C4' energy: -46.112 flat angles C4'-P-C4' energy: -46.478 flat angles P-C4'-P energy: -31.393 tors. eta vs tors. theta energy: -64.971 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -660.995582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.995582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.236989 (E_RNA) where: Base-Base interactions energy: -420.783 where: short stacking energy: -193.118 Base-Backbone interact. energy: -1.315 local terms energy: -239.139479 where: bonds (distance) C4'-P energy: -46.198 bonds (distance) P-C4' energy: -49.695 flat angles C4'-P-C4' energy: -47.117 flat angles P-C4'-P energy: -34.851 tors. eta vs tors. theta energy: -61.277 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -658.750099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.750099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.258842 (E_RNA) where: Base-Base interactions energy: -443.072 where: short stacking energy: -199.939 Base-Backbone interact. energy: -3.035 local terms energy: -215.151977 where: bonds (distance) C4'-P energy: -34.764 bonds (distance) P-C4' energy: -46.849 flat angles C4'-P-C4' energy: -47.888 flat angles P-C4'-P energy: -24.501 tors. eta vs tors. theta energy: -61.150 Dist. restrs. and SS energy: 2.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -610.820530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.820530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.143267 (E_RNA) where: Base-Base interactions energy: -397.802 where: short stacking energy: -181.151 Base-Backbone interact. energy: -1.368 local terms energy: -212.973544 where: bonds (distance) C4'-P energy: -43.645 bonds (distance) P-C4' energy: -44.678 flat angles C4'-P-C4' energy: -46.259 flat angles P-C4'-P energy: -25.418 tors. eta vs tors. theta energy: -52.973 Dist. restrs. and SS energy: 1.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -534.560965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.560965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.367941 (E_RNA) where: Base-Base interactions energy: -335.077 where: short stacking energy: -169.334 Base-Backbone interact. energy: 3.353 local terms energy: -203.644148 where: bonds (distance) C4'-P energy: -36.262 bonds (distance) P-C4' energy: -45.378 flat angles C4'-P-C4' energy: -49.298 flat angles P-C4'-P energy: -32.161 tors. eta vs tors. theta energy: -40.545 Dist. restrs. and SS energy: 0.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -478.473046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.473046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.295390 (E_RNA) where: Base-Base interactions energy: -289.109 where: short stacking energy: -138.371 Base-Backbone interact. energy: -0.288 local terms energy: -191.898578 where: bonds (distance) C4'-P energy: -43.252 bonds (distance) P-C4' energy: -39.254 flat angles C4'-P-C4' energy: -37.832 flat angles P-C4'-P energy: -39.512 tors. eta vs tors. theta energy: -32.048 Dist. restrs. and SS energy: 2.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -497.322765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.322765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.708386 (E_RNA) where: Base-Base interactions energy: -306.947 where: short stacking energy: -149.323 Base-Backbone interact. energy: -0.198 local terms energy: -190.563716 where: bonds (distance) C4'-P energy: -38.485 bonds (distance) P-C4' energy: -32.565 flat angles C4'-P-C4' energy: -49.367 flat angles P-C4'-P energy: -29.655 tors. eta vs tors. theta energy: -40.491 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -471.867888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.867888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.160043 (E_RNA) where: Base-Base interactions energy: -293.334 where: short stacking energy: -144.764 Base-Backbone interact. energy: -1.091 local terms energy: -178.734793 where: bonds (distance) C4'-P energy: -34.231 bonds (distance) P-C4' energy: -33.340 flat angles C4'-P-C4' energy: -40.657 flat angles P-C4'-P energy: -27.345 tors. eta vs tors. theta energy: -43.162 Dist. restrs. and SS energy: 1.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -462.766911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.766911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.972189 (E_RNA) where: Base-Base interactions energy: -293.864 where: short stacking energy: -142.949 Base-Backbone interact. energy: -0.732 local terms energy: -168.376205 where: bonds (distance) C4'-P energy: -37.043 bonds (distance) P-C4' energy: -40.551 flat angles C4'-P-C4' energy: -37.955 flat angles P-C4'-P energy: -30.140 tors. eta vs tors. theta energy: -22.688 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -411.830611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.830611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.657821 (E_RNA) where: Base-Base interactions energy: -253.964 where: short stacking energy: -105.264 Base-Backbone interact. energy: 2.724 local terms energy: -161.417711 where: bonds (distance) C4'-P energy: -33.746 bonds (distance) P-C4' energy: -41.458 flat angles C4'-P-C4' energy: -41.918 flat angles P-C4'-P energy: -21.496 tors. eta vs tors. theta energy: -22.800 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -750.576884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.576884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.374877 (E_RNA) where: Base-Base interactions energy: -506.729 where: short stacking energy: -197.376 Base-Backbone interact. energy: -1.877 local terms energy: -242.768765 where: bonds (distance) C4'-P energy: -49.588 bonds (distance) P-C4' energy: -48.384 flat angles C4'-P-C4' energy: -47.022 flat angles P-C4'-P energy: -34.893 tors. eta vs tors. theta energy: -62.881 Dist. restrs. and SS energy: 0.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -647.410521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.410521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.167865 (E_RNA) where: Base-Base interactions energy: -419.569 where: short stacking energy: -193.691 Base-Backbone interact. energy: -3.847 local terms energy: -225.752301 where: bonds (distance) C4'-P energy: -41.988 bonds (distance) P-C4' energy: -41.618 flat angles C4'-P-C4' energy: -48.818 flat angles P-C4'-P energy: -38.861 tors. eta vs tors. theta energy: -54.468 Dist. restrs. and SS energy: 1.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -655.705676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.705676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.359897 (E_RNA) where: Base-Base interactions energy: -426.957 where: short stacking energy: -207.223 Base-Backbone interact. energy: -1.637 local terms energy: -227.765983 where: bonds (distance) C4'-P energy: -38.153 bonds (distance) P-C4' energy: -39.965 flat angles C4'-P-C4' energy: -51.973 flat angles P-C4'-P energy: -37.747 tors. eta vs tors. theta energy: -59.928 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -602.288369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.288369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.287603 (E_RNA) where: Base-Base interactions energy: -382.662 where: short stacking energy: -171.967 Base-Backbone interact. energy: -0.930 local terms energy: -219.694891 where: bonds (distance) C4'-P energy: -47.500 bonds (distance) P-C4' energy: -44.977 flat angles C4'-P-C4' energy: -48.890 flat angles P-C4'-P energy: -29.177 tors. eta vs tors. theta energy: -49.151 Dist. restrs. and SS energy: 0.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -538.556151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.556151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.963554 (E_RNA) where: Base-Base interactions energy: -327.845 where: short stacking energy: -159.962 Base-Backbone interact. energy: -0.583 local terms energy: -210.535433 where: bonds (distance) C4'-P energy: -43.465 bonds (distance) P-C4' energy: -44.569 flat angles C4'-P-C4' energy: -44.079 flat angles P-C4'-P energy: -34.390 tors. eta vs tors. theta energy: -44.032 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -489.290035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.290035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.924047 (E_RNA) where: Base-Base interactions energy: -300.439 where: short stacking energy: -146.506 Base-Backbone interact. energy: -0.662 local terms energy: -189.823453 where: bonds (distance) C4'-P energy: -39.136 bonds (distance) P-C4' energy: -45.978 flat angles C4'-P-C4' energy: -41.249 flat angles P-C4'-P energy: -26.110 tors. eta vs tors. theta energy: -37.351 Dist. restrs. and SS energy: 1.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -499.045821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.045821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.832713 (E_RNA) where: Base-Base interactions energy: -299.683 where: short stacking energy: -156.877 Base-Backbone interact. energy: -1.139 local terms energy: -199.011115 where: bonds (distance) C4'-P energy: -39.797 bonds (distance) P-C4' energy: -43.547 flat angles C4'-P-C4' energy: -42.403 flat angles P-C4'-P energy: -34.120 tors. eta vs tors. theta energy: -39.144 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -492.154065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.154065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.430376 (E_RNA) where: Base-Base interactions energy: -301.151 where: short stacking energy: -145.731 Base-Backbone interact. energy: -1.019 local terms energy: -191.260891 where: bonds (distance) C4'-P energy: -39.635 bonds (distance) P-C4' energy: -36.616 flat angles C4'-P-C4' energy: -48.103 flat angles P-C4'-P energy: -34.565 tors. eta vs tors. theta energy: -32.342 Dist. restrs. and SS energy: 1.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -443.734333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.734333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.786213 (E_RNA) where: Base-Base interactions energy: -279.498 where: short stacking energy: -134.995 Base-Backbone interact. energy: 2.835 local terms energy: -167.122947 where: bonds (distance) C4'-P energy: -35.019 bonds (distance) P-C4' energy: -40.239 flat angles C4'-P-C4' energy: -35.947 flat angles P-C4'-P energy: -30.095 tors. eta vs tors. theta energy: -25.823 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -418.865281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.865281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.325453 (E_RNA) where: Base-Base interactions energy: -258.782 where: short stacking energy: -117.517 Base-Backbone interact. energy: -0.023 local terms energy: -161.520397 where: bonds (distance) C4'-P energy: -24.930 bonds (distance) P-C4' energy: -49.484 flat angles C4'-P-C4' energy: -46.079 flat angles P-C4'-P energy: -18.119 tors. eta vs tors. theta energy: -22.908 Dist. restrs. and SS energy: 1.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -754.798223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.798223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.954596 (E_RNA) where: Base-Base interactions energy: -513.530 where: short stacking energy: -205.716 Base-Backbone interact. energy: -1.386 local terms energy: -240.038740 where: bonds (distance) C4'-P energy: -45.414 bonds (distance) P-C4' energy: -44.101 flat angles C4'-P-C4' energy: -54.745 flat angles P-C4'-P energy: -35.509 tors. eta vs tors. theta energy: -60.270 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -671.618311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.618311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.966602 (E_RNA) where: Base-Base interactions energy: -460.861 where: short stacking energy: -187.926 Base-Backbone interact. energy: -1.747 local terms energy: -210.358615 where: bonds (distance) C4'-P energy: -46.203 bonds (distance) P-C4' energy: -32.846 flat angles C4'-P-C4' energy: -46.463 flat angles P-C4'-P energy: -25.994 tors. eta vs tors. theta energy: -58.853 Dist. restrs. and SS energy: 1.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -620.731661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.731661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.166798 (E_RNA) where: Base-Base interactions energy: -390.570 where: short stacking energy: -186.176 Base-Backbone interact. energy: -1.483 local terms energy: -229.113376 where: bonds (distance) C4'-P energy: -46.337 bonds (distance) P-C4' energy: -53.430 flat angles C4'-P-C4' energy: -40.840 flat angles P-C4'-P energy: -36.304 tors. eta vs tors. theta energy: -52.202 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -607.579474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.579474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.104150 (E_RNA) where: Base-Base interactions energy: -388.960 where: short stacking energy: -162.949 Base-Backbone interact. energy: -1.491 local terms energy: -218.653400 where: bonds (distance) C4'-P energy: -45.670 bonds (distance) P-C4' energy: -42.048 flat angles C4'-P-C4' energy: -47.825 flat angles P-C4'-P energy: -31.611 tors. eta vs tors. theta energy: -51.499 Dist. restrs. and SS energy: 1.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -540.745352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.745352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.069900 (E_RNA) where: Base-Base interactions energy: -335.249 where: short stacking energy: -157.676 Base-Backbone interact. energy: -0.156 local terms energy: -205.664705 where: bonds (distance) C4'-P energy: -48.608 bonds (distance) P-C4' energy: -35.684 flat angles C4'-P-C4' energy: -38.723 flat angles P-C4'-P energy: -28.173 tors. eta vs tors. theta energy: -54.476 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -519.858550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.858550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.511190 (E_RNA) where: Base-Base interactions energy: -317.214 where: short stacking energy: -164.435 Base-Backbone interact. energy: 0.274 local terms energy: -203.571284 where: bonds (distance) C4'-P energy: -45.187 bonds (distance) P-C4' energy: -40.834 flat angles C4'-P-C4' energy: -47.310 flat angles P-C4'-P energy: -24.420 tors. eta vs tors. theta energy: -45.821 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -464.648185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.648185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.020412 (E_RNA) where: Base-Base interactions energy: -292.633 where: short stacking energy: -142.949 Base-Backbone interact. energy: -0.370 local terms energy: -172.017999 where: bonds (distance) C4'-P energy: -42.251 bonds (distance) P-C4' energy: -44.497 flat angles C4'-P-C4' energy: -33.078 flat angles P-C4'-P energy: -25.218 tors. eta vs tors. theta energy: -26.974 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -467.754342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.754342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.650811 (E_RNA) where: Base-Base interactions energy: -283.671 where: short stacking energy: -133.451 Base-Backbone interact. energy: -1.111 local terms energy: -184.868637 where: bonds (distance) C4'-P energy: -35.319 bonds (distance) P-C4' energy: -43.271 flat angles C4'-P-C4' energy: -47.600 flat angles P-C4'-P energy: -32.980 tors. eta vs tors. theta energy: -25.698 Dist. restrs. and SS energy: 1.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -449.091099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.091099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.255586 (E_RNA) where: Base-Base interactions energy: -277.464 where: short stacking energy: -141.211 Base-Backbone interact. energy: -0.261 local terms energy: -175.530522 where: bonds (distance) C4'-P energy: -43.106 bonds (distance) P-C4' energy: -41.248 flat angles C4'-P-C4' energy: -44.488 flat angles P-C4'-P energy: -14.666 tors. eta vs tors. theta energy: -32.023 Dist. restrs. and SS energy: 4.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -429.608966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.608966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.331500 (E_RNA) where: Base-Base interactions energy: -265.394 where: short stacking energy: -125.696 Base-Backbone interact. energy: -0.561 local terms energy: -164.375920 where: bonds (distance) C4'-P energy: -44.645 bonds (distance) P-C4' energy: -39.016 flat angles C4'-P-C4' energy: -34.880 flat angles P-C4'-P energy: -22.471 tors. eta vs tors. theta energy: -23.364 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -752.561439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.561439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.640003 (E_RNA) where: Base-Base interactions energy: -513.889 where: short stacking energy: -227.489 Base-Backbone interact. energy: -2.136 local terms energy: -236.615335 where: bonds (distance) C4'-P energy: -42.713 bonds (distance) P-C4' energy: -43.885 flat angles C4'-P-C4' energy: -50.493 flat angles P-C4'-P energy: -28.443 tors. eta vs tors. theta energy: -71.083 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -688.658976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.658976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.136042 (E_RNA) where: Base-Base interactions energy: -450.518 where: short stacking energy: -208.162 Base-Backbone interact. energy: -1.129 local terms energy: -237.489149 where: bonds (distance) C4'-P energy: -46.990 bonds (distance) P-C4' energy: -42.765 flat angles C4'-P-C4' energy: -54.051 flat angles P-C4'-P energy: -29.203 tors. eta vs tors. theta energy: -64.480 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -649.548590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.548590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.151652 (E_RNA) where: Base-Base interactions energy: -418.729 where: short stacking energy: -198.007 Base-Backbone interact. energy: -0.033 local terms energy: -232.390075 where: bonds (distance) C4'-P energy: -46.026 bonds (distance) P-C4' energy: -44.832 flat angles C4'-P-C4' energy: -47.970 flat angles P-C4'-P energy: -33.168 tors. eta vs tors. theta energy: -60.395 Dist. restrs. and SS energy: 1.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -600.645932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.645932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.929481 (E_RNA) where: Base-Base interactions energy: -399.875 where: short stacking energy: -172.521 Base-Backbone interact. energy: -0.339 local terms energy: -200.715844 where: bonds (distance) C4'-P energy: -44.957 bonds (distance) P-C4' energy: -40.411 flat angles C4'-P-C4' energy: -40.716 flat angles P-C4'-P energy: -31.886 tors. eta vs tors. theta energy: -42.747 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -487.110911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.110911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.315477 (E_RNA) where: Base-Base interactions energy: -289.768 where: short stacking energy: -147.113 Base-Backbone interact. energy: -0.524 local terms energy: -198.023590 where: bonds (distance) C4'-P energy: -44.242 bonds (distance) P-C4' energy: -49.288 flat angles C4'-P-C4' energy: -42.609 flat angles P-C4'-P energy: -29.801 tors. eta vs tors. theta energy: -32.083 Dist. restrs. and SS energy: 1.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -530.326831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.326831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.732535 (E_RNA) where: Base-Base interactions energy: -325.109 where: short stacking energy: -176.252 Base-Backbone interact. energy: -0.338 local terms energy: -206.286438 where: bonds (distance) C4'-P energy: -43.961 bonds (distance) P-C4' energy: -41.443 flat angles C4'-P-C4' energy: -47.242 flat angles P-C4'-P energy: -28.623 tors. eta vs tors. theta energy: -45.017 Dist. restrs. and SS energy: 1.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -505.840201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.840201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.425613 (E_RNA) where: Base-Base interactions energy: -324.407 where: short stacking energy: -148.287 Base-Backbone interact. energy: -0.759 local terms energy: -181.259736 where: bonds (distance) C4'-P energy: -39.458 bonds (distance) P-C4' energy: -28.373 flat angles C4'-P-C4' energy: -44.454 flat angles P-C4'-P energy: -31.652 tors. eta vs tors. theta energy: -37.323 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -467.366007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.366007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.605325 (E_RNA) where: Base-Base interactions energy: -288.535 where: short stacking energy: -144.868 Base-Backbone interact. energy: 0.305 local terms energy: -179.375465 where: bonds (distance) C4'-P energy: -34.334 bonds (distance) P-C4' energy: -46.268 flat angles C4'-P-C4' energy: -50.659 flat angles P-C4'-P energy: -20.655 tors. eta vs tors. theta energy: -27.460 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -448.603787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.603787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.968120 (E_RNA) where: Base-Base interactions energy: -268.814 where: short stacking energy: -123.756 Base-Backbone interact. energy: 0.081 local terms energy: -180.234667 where: bonds (distance) C4'-P energy: -39.342 bonds (distance) P-C4' energy: -40.847 flat angles C4'-P-C4' energy: -48.059 flat angles P-C4'-P energy: -26.660 tors. eta vs tors. theta energy: -25.327 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -433.663874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.663874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.934469 (E_RNA) where: Base-Base interactions energy: -266.885 where: short stacking energy: -116.030 Base-Backbone interact. energy: -0.499 local terms energy: -168.550011 where: bonds (distance) C4'-P energy: -41.789 bonds (distance) P-C4' energy: -41.800 flat angles C4'-P-C4' energy: -35.453 flat angles P-C4'-P energy: -26.330 tors. eta vs tors. theta energy: -23.178 Dist. restrs. and SS energy: 2.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -753.621598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.621598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.222860 (E_RNA) where: Base-Base interactions energy: -497.847 where: short stacking energy: -214.314 Base-Backbone interact. energy: -1.831 local terms energy: -254.544675 where: bonds (distance) C4'-P energy: -49.228 bonds (distance) P-C4' energy: -50.490 flat angles C4'-P-C4' energy: -54.676 flat angles P-C4'-P energy: -35.003 tors. eta vs tors. theta energy: -65.148 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -653.432592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.432592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.277959 (E_RNA) where: Base-Base interactions energy: -423.448 where: short stacking energy: -184.945 Base-Backbone interact. energy: -1.804 local terms energy: -229.025569 where: bonds (distance) C4'-P energy: -42.702 bonds (distance) P-C4' energy: -47.757 flat angles C4'-P-C4' energy: -49.648 flat angles P-C4'-P energy: -36.769 tors. eta vs tors. theta energy: -52.148 Dist. restrs. and SS energy: 0.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -654.829752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.829752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.870803 (E_RNA) where: Base-Base interactions energy: -435.006 where: short stacking energy: -190.502 Base-Backbone interact. energy: -2.261 local terms energy: -218.604075 where: bonds (distance) C4'-P energy: -42.832 bonds (distance) P-C4' energy: -46.459 flat angles C4'-P-C4' energy: -48.233 flat angles P-C4'-P energy: -32.873 tors. eta vs tors. theta energy: -48.208 Dist. restrs. and SS energy: 1.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -589.627084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.627084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.334949 (E_RNA) where: Base-Base interactions energy: -383.627 where: short stacking energy: -167.159 Base-Backbone interact. energy: 0.661 local terms energy: -207.368373 where: bonds (distance) C4'-P energy: -48.366 bonds (distance) P-C4' energy: -47.586 flat angles C4'-P-C4' energy: -39.515 flat angles P-C4'-P energy: -29.257 tors. eta vs tors. theta energy: -42.644 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -529.344525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.344525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.825235 (E_RNA) where: Base-Base interactions energy: -342.053 where: short stacking energy: -172.742 Base-Backbone interact. energy: -1.287 local terms energy: -186.484461 where: bonds (distance) C4'-P energy: -34.699 bonds (distance) P-C4' energy: -44.966 flat angles C4'-P-C4' energy: -42.042 flat angles P-C4'-P energy: -23.734 tors. eta vs tors. theta energy: -41.043 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -538.198710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.198710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.948192 (E_RNA) where: Base-Base interactions energy: -331.628 where: short stacking energy: -165.154 Base-Backbone interact. energy: 0.385 local terms energy: -207.704922 where: bonds (distance) C4'-P energy: -38.238 bonds (distance) P-C4' energy: -37.986 flat angles C4'-P-C4' energy: -48.678 flat angles P-C4'-P energy: -29.586 tors. eta vs tors. theta energy: -53.217 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -479.555133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.555133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.949641 (E_RNA) where: Base-Base interactions energy: -294.929 where: short stacking energy: -136.628 Base-Backbone interact. energy: -0.094 local terms energy: -184.926747 where: bonds (distance) C4'-P energy: -44.767 bonds (distance) P-C4' energy: -39.619 flat angles C4'-P-C4' energy: -42.808 flat angles P-C4'-P energy: -25.777 tors. eta vs tors. theta energy: -31.955 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -457.070465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.070465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.317161 (E_RNA) where: Base-Base interactions energy: -283.427 where: short stacking energy: -134.862 Base-Backbone interact. energy: -0.583 local terms energy: -173.307381 where: bonds (distance) C4'-P energy: -40.946 bonds (distance) P-C4' energy: -36.270 flat angles C4'-P-C4' energy: -40.402 flat angles P-C4'-P energy: -26.395 tors. eta vs tors. theta energy: -29.294 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -443.958532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.958532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.491578 (E_RNA) where: Base-Base interactions energy: -273.317 where: short stacking energy: -132.213 Base-Backbone interact. energy: -0.256 local terms energy: -170.918811 where: bonds (distance) C4'-P energy: -39.998 bonds (distance) P-C4' energy: -35.758 flat angles C4'-P-C4' energy: -38.762 flat angles P-C4'-P energy: -30.343 tors. eta vs tors. theta energy: -26.057 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -423.515637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.515637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.172255 (E_RNA) where: Base-Base interactions energy: -268.016 where: short stacking energy: -123.981 Base-Backbone interact. energy: 0.256 local terms energy: -156.412154 where: bonds (distance) C4'-P energy: -32.999 bonds (distance) P-C4' energy: -32.606 flat angles C4'-P-C4' energy: -40.803 flat angles P-C4'-P energy: -23.834 tors. eta vs tors. theta energy: -26.171 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -742.079279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.079279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.471290 (E_RNA) where: Base-Base interactions energy: -506.345 where: short stacking energy: -219.479 Base-Backbone interact. energy: -1.586 local terms energy: -234.540551 where: bonds (distance) C4'-P energy: -37.274 bonds (distance) P-C4' energy: -37.633 flat angles C4'-P-C4' energy: -51.072 flat angles P-C4'-P energy: -39.504 tors. eta vs tors. theta energy: -69.057 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -665.063561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.063561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.109955 (E_RNA) where: Base-Base interactions energy: -449.135 where: short stacking energy: -202.050 Base-Backbone interact. energy: 1.641 local terms energy: -217.616703 where: bonds (distance) C4'-P energy: -45.120 bonds (distance) P-C4' energy: -43.516 flat angles C4'-P-C4' energy: -43.628 flat angles P-C4'-P energy: -26.991 tors. eta vs tors. theta energy: -58.363 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -678.151601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.151601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.163334 (E_RNA) where: Base-Base interactions energy: -451.818 where: short stacking energy: -224.984 Base-Backbone interact. energy: -2.244 local terms energy: -224.101164 where: bonds (distance) C4'-P energy: -38.044 bonds (distance) P-C4' energy: -43.651 flat angles C4'-P-C4' energy: -51.054 flat angles P-C4'-P energy: -28.050 tors. eta vs tors. theta energy: -63.301 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -619.155116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.155116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.529497 (E_RNA) where: Base-Base interactions energy: -394.163 where: short stacking energy: -189.225 Base-Backbone interact. energy: -0.812 local terms energy: -224.554639 where: bonds (distance) C4'-P energy: -41.800 bonds (distance) P-C4' energy: -46.634 flat angles C4'-P-C4' energy: -45.905 flat angles P-C4'-P energy: -37.474 tors. eta vs tors. theta energy: -52.742 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -535.411817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.411817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.058745 (E_RNA) where: Base-Base interactions energy: -340.276 where: short stacking energy: -160.751 Base-Backbone interact. energy: -0.779 local terms energy: -195.003277 where: bonds (distance) C4'-P energy: -47.509 bonds (distance) P-C4' energy: -48.094 flat angles C4'-P-C4' energy: -40.363 flat angles P-C4'-P energy: -26.291 tors. eta vs tors. theta energy: -32.747 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -521.166217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.166217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.543603 (E_RNA) where: Base-Base interactions energy: -317.440 where: short stacking energy: -162.740 Base-Backbone interact. energy: -0.395 local terms energy: -203.709183 where: bonds (distance) C4'-P energy: -49.085 bonds (distance) P-C4' energy: -41.299 flat angles C4'-P-C4' energy: -43.842 flat angles P-C4'-P energy: -25.080 tors. eta vs tors. theta energy: -44.404 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -493.199848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.199848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.678956 (E_RNA) where: Base-Base interactions energy: -310.381 where: short stacking energy: -141.425 Base-Backbone interact. energy: -0.053 local terms energy: -183.245389 where: bonds (distance) C4'-P energy: -44.170 bonds (distance) P-C4' energy: -42.508 flat angles C4'-P-C4' energy: -36.244 flat angles P-C4'-P energy: -27.468 tors. eta vs tors. theta energy: -32.857 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -441.892060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.892060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.179839 (E_RNA) where: Base-Base interactions energy: -265.066 where: short stacking energy: -114.770 Base-Backbone interact. energy: 2.070 local terms energy: -179.184065 where: bonds (distance) C4'-P energy: -46.712 bonds (distance) P-C4' energy: -46.646 flat angles C4'-P-C4' energy: -34.031 flat angles P-C4'-P energy: -28.620 tors. eta vs tors. theta energy: -23.175 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -438.935645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.935645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.382935 (E_RNA) where: Base-Base interactions energy: -262.294 where: short stacking energy: -123.503 Base-Backbone interact. energy: -0.550 local terms energy: -176.539220 where: bonds (distance) C4'-P energy: -34.200 bonds (distance) P-C4' energy: -46.487 flat angles C4'-P-C4' energy: -42.869 flat angles P-C4'-P energy: -24.363 tors. eta vs tors. theta energy: -28.621 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -425.635001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.635001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.735180 (E_RNA) where: Base-Base interactions energy: -266.451 where: short stacking energy: -129.816 Base-Backbone interact. energy: 2.485 local terms energy: -162.769055 where: bonds (distance) C4'-P energy: -39.709 bonds (distance) P-C4' energy: -38.738 flat angles C4'-P-C4' energy: -44.271 flat angles P-C4'-P energy: -12.701 tors. eta vs tors. theta energy: -27.351 Dist. restrs. and SS energy: 1.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -747.160577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.160577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.615847 (E_RNA) where: Base-Base interactions energy: -506.089 where: short stacking energy: -231.810 Base-Backbone interact. energy: -0.944 local terms energy: -241.583200 where: bonds (distance) C4'-P energy: -46.333 bonds (distance) P-C4' energy: -42.232 flat angles C4'-P-C4' energy: -47.096 flat angles P-C4'-P energy: -34.323 tors. eta vs tors. theta energy: -71.599 Dist. restrs. and SS energy: 1.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -675.600682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.600682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.645513 (E_RNA) where: Base-Base interactions energy: -442.057 where: short stacking energy: -204.580 Base-Backbone interact. energy: -1.326 local terms energy: -233.262297 where: bonds (distance) C4'-P energy: -46.063 bonds (distance) P-C4' energy: -40.769 flat angles C4'-P-C4' energy: -49.180 flat angles P-C4'-P energy: -38.150 tors. eta vs tors. theta energy: -59.100 Dist. restrs. and SS energy: 1.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -673.625255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.625255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.003260 (E_RNA) where: Base-Base interactions energy: -433.768 where: short stacking energy: -187.498 Base-Backbone interact. energy: -1.388 local terms energy: -238.846548 where: bonds (distance) C4'-P energy: -47.777 bonds (distance) P-C4' energy: -50.795 flat angles C4'-P-C4' energy: -48.734 flat angles P-C4'-P energy: -30.042 tors. eta vs tors. theta energy: -61.498 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -609.467308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.467308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.249053 (E_RNA) where: Base-Base interactions energy: -392.959 where: short stacking energy: -194.453 Base-Backbone interact. energy: -1.057 local terms energy: -216.233222 where: bonds (distance) C4'-P energy: -46.430 bonds (distance) P-C4' energy: -44.760 flat angles C4'-P-C4' energy: -48.285 flat angles P-C4'-P energy: -24.224 tors. eta vs tors. theta energy: -52.534 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -534.225195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.225195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.802887 (E_RNA) where: Base-Base interactions energy: -324.322 where: short stacking energy: -175.435 Base-Backbone interact. energy: -0.034 local terms energy: -210.446397 where: bonds (distance) C4'-P energy: -38.050 bonds (distance) P-C4' energy: -46.349 flat angles C4'-P-C4' energy: -50.733 flat angles P-C4'-P energy: -32.385 tors. eta vs tors. theta energy: -42.930 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -516.430236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.430236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.021837 (E_RNA) where: Base-Base interactions energy: -317.335 where: short stacking energy: -168.045 Base-Backbone interact. energy: -0.157 local terms energy: -199.529128 where: bonds (distance) C4'-P energy: -45.318 bonds (distance) P-C4' energy: -39.661 flat angles C4'-P-C4' energy: -46.638 flat angles P-C4'-P energy: -27.794 tors. eta vs tors. theta energy: -40.119 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -488.172345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.172345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.656482 (E_RNA) where: Base-Base interactions energy: -293.579 where: short stacking energy: -135.622 Base-Backbone interact. energy: -1.290 local terms energy: -193.787047 where: bonds (distance) C4'-P energy: -45.068 bonds (distance) P-C4' energy: -44.633 flat angles C4'-P-C4' energy: -43.514 flat angles P-C4'-P energy: -30.200 tors. eta vs tors. theta energy: -30.372 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -454.017479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.017479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.168087 (E_RNA) where: Base-Base interactions energy: -281.845 where: short stacking energy: -133.613 Base-Backbone interact. energy: -0.490 local terms energy: -172.833129 where: bonds (distance) C4'-P energy: -40.507 bonds (distance) P-C4' energy: -26.597 flat angles C4'-P-C4' energy: -47.292 flat angles P-C4'-P energy: -29.544 tors. eta vs tors. theta energy: -28.894 Dist. restrs. and SS energy: 1.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -441.772975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.772975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.128152 (E_RNA) where: Base-Base interactions energy: -271.446 where: short stacking energy: -136.942 Base-Backbone interact. energy: 3.344 local terms energy: -175.026296 where: bonds (distance) C4'-P energy: -27.596 bonds (distance) P-C4' energy: -36.646 flat angles C4'-P-C4' energy: -44.880 flat angles P-C4'-P energy: -24.716 tors. eta vs tors. theta energy: -41.189 Dist. restrs. and SS energy: 1.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -421.353833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.353833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.746612 (E_RNA) where: Base-Base interactions energy: -261.769 where: short stacking energy: -111.958 Base-Backbone interact. energy: -0.194 local terms energy: -159.783386 where: bonds (distance) C4'-P energy: -42.820 bonds (distance) P-C4' energy: -42.536 flat angles C4'-P-C4' energy: -44.428 flat angles P-C4'-P energy: -16.661 tors. eta vs tors. theta energy: -13.339 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -736.748722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.748722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.040315 (E_RNA) where: Base-Base interactions energy: -507.973 where: short stacking energy: -211.116 Base-Backbone interact. energy: -1.772 local terms energy: -227.295039 where: bonds (distance) C4'-P energy: -33.113 bonds (distance) P-C4' energy: -41.095 flat angles C4'-P-C4' energy: -53.751 flat angles P-C4'-P energy: -36.694 tors. eta vs tors. theta energy: -62.642 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -643.442248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.442248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.823547 (E_RNA) where: Base-Base interactions energy: -419.259 where: short stacking energy: -191.824 Base-Backbone interact. energy: -1.326 local terms energy: -224.238547 where: bonds (distance) C4'-P energy: -42.356 bonds (distance) P-C4' energy: -43.792 flat angles C4'-P-C4' energy: -47.956 flat angles P-C4'-P energy: -33.637 tors. eta vs tors. theta energy: -56.498 Dist. restrs. and SS energy: 1.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -659.255873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.255873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.077152 (E_RNA) where: Base-Base interactions energy: -430.070 where: short stacking energy: -207.960 Base-Backbone interact. energy: -1.568 local terms energy: -228.438618 where: bonds (distance) C4'-P energy: -40.667 bonds (distance) P-C4' energy: -40.511 flat angles C4'-P-C4' energy: -51.099 flat angles P-C4'-P energy: -29.446 tors. eta vs tors. theta energy: -66.715 Dist. restrs. and SS energy: 0.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -615.379494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.379494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.578156 (E_RNA) where: Base-Base interactions energy: -397.209 where: short stacking energy: -190.199 Base-Backbone interact. energy: -0.718 local terms energy: -217.651250 where: bonds (distance) C4'-P energy: -41.039 bonds (distance) P-C4' energy: -41.032 flat angles C4'-P-C4' energy: -39.721 flat angles P-C4'-P energy: -40.183 tors. eta vs tors. theta energy: -55.675 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -535.659921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.659921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.897855 (E_RNA) where: Base-Base interactions energy: -328.911 where: short stacking energy: -165.438 Base-Backbone interact. energy: -0.467 local terms energy: -206.520092 where: bonds (distance) C4'-P energy: -43.094 bonds (distance) P-C4' energy: -40.769 flat angles C4'-P-C4' energy: -47.890 flat angles P-C4'-P energy: -33.162 tors. eta vs tors. theta energy: -41.605 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -503.302346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.302346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.477443 (E_RNA) where: Base-Base interactions energy: -317.793 where: short stacking energy: -156.898 Base-Backbone interact. energy: -0.302 local terms energy: -185.382649 where: bonds (distance) C4'-P energy: -32.729 bonds (distance) P-C4' energy: -43.516 flat angles C4'-P-C4' energy: -44.163 flat angles P-C4'-P energy: -25.680 tors. eta vs tors. theta energy: -39.294 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -491.282601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.282601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.961064 (E_RNA) where: Base-Base interactions energy: -293.705 where: short stacking energy: -156.349 Base-Backbone interact. energy: -0.451 local terms energy: -197.804750 where: bonds (distance) C4'-P energy: -40.388 bonds (distance) P-C4' energy: -44.069 flat angles C4'-P-C4' energy: -40.476 flat angles P-C4'-P energy: -29.524 tors. eta vs tors. theta energy: -43.347 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -490.979359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.979359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.290502 (E_RNA) where: Base-Base interactions energy: -300.291 where: short stacking energy: -154.212 Base-Backbone interact. energy: -0.307 local terms energy: -190.692163 where: bonds (distance) C4'-P energy: -35.523 bonds (distance) P-C4' energy: -39.308 flat angles C4'-P-C4' energy: -42.932 flat angles P-C4'-P energy: -28.724 tors. eta vs tors. theta energy: -44.205 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -453.306983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.306983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.086806 (E_RNA) where: Base-Base interactions energy: -280.989 where: short stacking energy: -143.795 Base-Backbone interact. energy: -0.307 local terms energy: -172.790493 where: bonds (distance) C4'-P energy: -34.995 bonds (distance) P-C4' energy: -39.931 flat angles C4'-P-C4' energy: -43.345 flat angles P-C4'-P energy: -27.023 tors. eta vs tors. theta energy: -27.496 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -398.451981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.451981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.929409 (E_RNA) where: Base-Base interactions energy: -236.906 where: short stacking energy: -110.648 Base-Backbone interact. energy: 3.282 local terms energy: -165.304771 where: bonds (distance) C4'-P energy: -42.434 bonds (distance) P-C4' energy: -42.017 flat angles C4'-P-C4' energy: -40.740 flat angles P-C4'-P energy: -22.772 tors. eta vs tors. theta energy: -17.342 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -734.007842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.007842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.373979 (E_RNA) where: Base-Base interactions energy: -489.061 where: short stacking energy: -215.857 Base-Backbone interact. energy: -2.819 local terms energy: -242.494250 where: bonds (distance) C4'-P energy: -45.286 bonds (distance) P-C4' energy: -46.139 flat angles C4'-P-C4' energy: -52.579 flat angles P-C4'-P energy: -33.375 tors. eta vs tors. theta energy: -65.115 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -656.724476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.724476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.243180 (E_RNA) where: Base-Base interactions energy: -436.544 where: short stacking energy: -197.988 Base-Backbone interact. energy: 0.947 local terms energy: -221.646020 where: bonds (distance) C4'-P energy: -43.008 bonds (distance) P-C4' energy: -42.427 flat angles C4'-P-C4' energy: -52.995 flat angles P-C4'-P energy: -26.338 tors. eta vs tors. theta energy: -56.878 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -653.165924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.165924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.285194 (E_RNA) where: Base-Base interactions energy: -420.376 where: short stacking energy: -195.508 Base-Backbone interact. energy: -1.367 local terms energy: -231.542271 where: bonds (distance) C4'-P energy: -45.062 bonds (distance) P-C4' energy: -46.720 flat angles C4'-P-C4' energy: -47.458 flat angles P-C4'-P energy: -37.210 tors. eta vs tors. theta energy: -55.092 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -619.569713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.569713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.675957 (E_RNA) where: Base-Base interactions energy: -392.158 where: short stacking energy: -189.150 Base-Backbone interact. energy: -1.152 local terms energy: -226.365532 where: bonds (distance) C4'-P energy: -42.827 bonds (distance) P-C4' energy: -41.562 flat angles C4'-P-C4' energy: -50.274 flat angles P-C4'-P energy: -34.279 tors. eta vs tors. theta energy: -57.423 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -545.259588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.259588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.935054 (E_RNA) where: Base-Base interactions energy: -341.868 where: short stacking energy: -162.701 Base-Backbone interact. energy: -0.956 local terms energy: -203.110988 where: bonds (distance) C4'-P energy: -35.071 bonds (distance) P-C4' energy: -39.988 flat angles C4'-P-C4' energy: -41.263 flat angles P-C4'-P energy: -34.580 tors. eta vs tors. theta energy: -52.209 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -514.135398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.135398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.459203 (E_RNA) where: Base-Base interactions energy: -322.080 where: short stacking energy: -160.176 Base-Backbone interact. energy: -0.395 local terms energy: -191.984872 where: bonds (distance) C4'-P energy: -37.863 bonds (distance) P-C4' energy: -49.213 flat angles C4'-P-C4' energy: -38.599 flat angles P-C4'-P energy: -26.718 tors. eta vs tors. theta energy: -39.592 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -467.080567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.080567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.293084 (E_RNA) where: Base-Base interactions energy: -282.874 where: short stacking energy: -136.736 Base-Backbone interact. energy: -0.628 local terms energy: -183.791472 where: bonds (distance) C4'-P energy: -43.464 bonds (distance) P-C4' energy: -40.934 flat angles C4'-P-C4' energy: -44.040 flat angles P-C4'-P energy: -26.432 tors. eta vs tors. theta energy: -28.921 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -483.262210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.262210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.361040 (E_RNA) where: Base-Base interactions energy: -290.719 where: short stacking energy: -139.391 Base-Backbone interact. energy: 1.456 local terms energy: -194.097886 where: bonds (distance) C4'-P energy: -40.268 bonds (distance) P-C4' energy: -45.548 flat angles C4'-P-C4' energy: -53.089 flat angles P-C4'-P energy: -16.483 tors. eta vs tors. theta energy: -38.712 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -438.751188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.751188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.982651 (E_RNA) where: Base-Base interactions energy: -261.169 where: short stacking energy: -106.022 Base-Backbone interact. energy: -1.855 local terms energy: -175.958599 where: bonds (distance) C4'-P energy: -44.359 bonds (distance) P-C4' energy: -38.687 flat angles C4'-P-C4' energy: -37.419 flat angles P-C4'-P energy: -27.879 tors. eta vs tors. theta energy: -27.614 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -410.138634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.138634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.537537 (E_RNA) where: Base-Base interactions energy: -265.881 where: short stacking energy: -117.651 Base-Backbone interact. energy: -0.391 local terms energy: -144.264956 where: bonds (distance) C4'-P energy: -34.717 bonds (distance) P-C4' energy: -34.015 flat angles C4'-P-C4' energy: -31.411 flat angles P-C4'-P energy: -22.658 tors. eta vs tors. theta energy: -21.463 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -720.684729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.684729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.974985 (E_RNA) where: Base-Base interactions energy: -473.641 where: short stacking energy: -205.496 Base-Backbone interact. energy: -0.387 local terms energy: -246.946762 where: bonds (distance) C4'-P energy: -52.533 bonds (distance) P-C4' energy: -49.569 flat angles C4'-P-C4' energy: -56.227 flat angles P-C4'-P energy: -27.750 tors. eta vs tors. theta energy: -60.867 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -663.920419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.920419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.373466 (E_RNA) where: Base-Base interactions energy: -428.159 where: short stacking energy: -199.199 Base-Backbone interact. energy: -0.451 local terms energy: -235.764459 where: bonds (distance) C4'-P energy: -49.191 bonds (distance) P-C4' energy: -46.628 flat angles C4'-P-C4' energy: -46.941 flat angles P-C4'-P energy: -35.121 tors. eta vs tors. theta energy: -57.884 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -640.804221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.804221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.084771 (E_RNA) where: Base-Base interactions energy: -406.068 where: short stacking energy: -175.790 Base-Backbone interact. energy: -0.662 local terms energy: -234.354543 where: bonds (distance) C4'-P energy: -45.470 bonds (distance) P-C4' energy: -49.558 flat angles C4'-P-C4' energy: -51.016 flat angles P-C4'-P energy: -37.208 tors. eta vs tors. theta energy: -51.103 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -596.997716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.997716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.579959 (E_RNA) where: Base-Base interactions energy: -401.863 where: short stacking energy: -198.632 Base-Backbone interact. energy: -1.036 local terms energy: -194.680964 where: bonds (distance) C4'-P energy: -30.625 bonds (distance) P-C4' energy: -41.920 flat angles C4'-P-C4' energy: -47.737 flat angles P-C4'-P energy: -25.578 tors. eta vs tors. theta energy: -48.820 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -574.096523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.096523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.471613 (E_RNA) where: Base-Base interactions energy: -361.068 where: short stacking energy: -170.844 Base-Backbone interact. energy: -0.181 local terms energy: -213.222395 where: bonds (distance) C4'-P energy: -43.302 bonds (distance) P-C4' energy: -41.814 flat angles C4'-P-C4' energy: -50.379 flat angles P-C4'-P energy: -24.981 tors. eta vs tors. theta energy: -52.747 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -535.385873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.385873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.360473 (E_RNA) where: Base-Base interactions energy: -333.034 where: short stacking energy: -159.232 Base-Backbone interact. energy: -0.269 local terms energy: -204.057393 where: bonds (distance) C4'-P energy: -36.686 bonds (distance) P-C4' energy: -48.963 flat angles C4'-P-C4' energy: -45.160 flat angles P-C4'-P energy: -33.217 tors. eta vs tors. theta energy: -40.032 Dist. restrs. and SS energy: 1.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -471.754229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.754229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.203658 (E_RNA) where: Base-Base interactions energy: -279.766 where: short stacking energy: -136.875 Base-Backbone interact. energy: -0.328 local terms energy: -192.109292 where: bonds (distance) C4'-P energy: -46.142 bonds (distance) P-C4' energy: -43.215 flat angles C4'-P-C4' energy: -41.212 flat angles P-C4'-P energy: -34.100 tors. eta vs tors. theta energy: -27.439 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -462.249955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.249955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.636703 (E_RNA) where: Base-Base interactions energy: -288.612 where: short stacking energy: -136.554 Base-Backbone interact. energy: 1.495 local terms energy: -175.519558 where: bonds (distance) C4'-P energy: -39.075 bonds (distance) P-C4' energy: -33.462 flat angles C4'-P-C4' energy: -44.687 flat angles P-C4'-P energy: -28.756 tors. eta vs tors. theta energy: -29.539 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -444.087287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.087287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.723892 (E_RNA) where: Base-Base interactions energy: -280.359 where: short stacking energy: -129.709 Base-Backbone interact. energy: 1.932 local terms energy: -166.297065 where: bonds (distance) C4'-P energy: -39.571 bonds (distance) P-C4' energy: -39.073 flat angles C4'-P-C4' energy: -39.449 flat angles P-C4'-P energy: -26.982 tors. eta vs tors. theta energy: -21.222 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -416.882565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.882565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.937925 (E_RNA) where: Base-Base interactions energy: -261.691 where: short stacking energy: -123.085 Base-Backbone interact. energy: -0.250 local terms energy: -155.997039 where: bonds (distance) C4'-P energy: -40.777 bonds (distance) P-C4' energy: -46.412 flat angles C4'-P-C4' energy: -28.950 flat angles P-C4'-P energy: -18.025 tors. eta vs tors. theta energy: -21.833 Dist. restrs. and SS energy: 1.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -733.280181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.280181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.929419 (E_RNA) where: Base-Base interactions energy: -489.598 where: short stacking energy: -216.384 Base-Backbone interact. energy: -2.365 local terms energy: -242.966049 where: bonds (distance) C4'-P energy: -42.302 bonds (distance) P-C4' energy: -52.076 flat angles C4'-P-C4' energy: -51.349 flat angles P-C4'-P energy: -29.995 tors. eta vs tors. theta energy: -67.244 Dist. restrs. and SS energy: 1.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -672.006365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.006365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.019674 (E_RNA) where: Base-Base interactions energy: -444.401 where: short stacking energy: -210.422 Base-Backbone interact. energy: -0.872 local terms energy: -226.746922 where: bonds (distance) C4'-P energy: -48.478 bonds (distance) P-C4' energy: -43.858 flat angles C4'-P-C4' energy: -50.796 flat angles P-C4'-P energy: -27.212 tors. eta vs tors. theta energy: -56.404 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -626.949258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.949258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.439701 (E_RNA) where: Base-Base interactions energy: -402.528 where: short stacking energy: -185.472 Base-Backbone interact. energy: -1.049 local terms energy: -223.862274 where: bonds (distance) C4'-P energy: -52.207 bonds (distance) P-C4' energy: -40.962 flat angles C4'-P-C4' energy: -45.876 flat angles P-C4'-P energy: -26.498 tors. eta vs tors. theta energy: -58.320 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -558.048902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.048902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.073198 (E_RNA) where: Base-Base interactions energy: -356.455 where: short stacking energy: -170.354 Base-Backbone interact. energy: -1.220 local terms energy: -200.398370 where: bonds (distance) C4'-P energy: -42.733 bonds (distance) P-C4' energy: -38.814 flat angles C4'-P-C4' energy: -36.551 flat angles P-C4'-P energy: -33.149 tors. eta vs tors. theta energy: -49.152 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -578.638500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.638500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.882850 (E_RNA) where: Base-Base interactions energy: -383.717 where: short stacking energy: -177.059 Base-Backbone interact. energy: -0.730 local terms energy: -194.436355 where: bonds (distance) C4'-P energy: -37.311 bonds (distance) P-C4' energy: -37.497 flat angles C4'-P-C4' energy: -46.370 flat angles P-C4'-P energy: -25.290 tors. eta vs tors. theta energy: -47.968 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -471.695511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.695511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.125592 (E_RNA) where: Base-Base interactions energy: -277.935 where: short stacking energy: -130.621 Base-Backbone interact. energy: -0.314 local terms energy: -193.876398 where: bonds (distance) C4'-P energy: -39.781 bonds (distance) P-C4' energy: -46.225 flat angles C4'-P-C4' energy: -48.377 flat angles P-C4'-P energy: -28.042 tors. eta vs tors. theta energy: -31.453 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -485.668895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.668895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.909783 (E_RNA) where: Base-Base interactions energy: -304.181 where: short stacking energy: -123.824 Base-Backbone interact. energy: -0.029 local terms energy: -181.699509 where: bonds (distance) C4'-P energy: -42.749 bonds (distance) P-C4' energy: -37.528 flat angles C4'-P-C4' energy: -42.583 flat angles P-C4'-P energy: -26.896 tors. eta vs tors. theta energy: -31.943 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -467.709405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.709405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.956786 (E_RNA) where: Base-Base interactions energy: -299.128 where: short stacking energy: -137.877 Base-Backbone interact. energy: -0.773 local terms energy: -169.055585 where: bonds (distance) C4'-P energy: -36.880 bonds (distance) P-C4' energy: -36.517 flat angles C4'-P-C4' energy: -40.976 flat angles P-C4'-P energy: -30.634 tors. eta vs tors. theta energy: -24.049 Dist. restrs. and SS energy: 1.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -448.424931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.424931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.963976 (E_RNA) where: Base-Base interactions energy: -279.567 where: short stacking energy: -129.398 Base-Backbone interact. energy: 0.157 local terms energy: -169.554292 where: bonds (distance) C4'-P energy: -38.114 bonds (distance) P-C4' energy: -41.508 flat angles C4'-P-C4' energy: -31.695 flat angles P-C4'-P energy: -33.489 tors. eta vs tors. theta energy: -24.748 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -421.165863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.165863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.540116 (E_RNA) where: Base-Base interactions energy: -274.875 where: short stacking energy: -137.141 Base-Backbone interact. energy: -0.376 local terms energy: -147.288442 where: bonds (distance) C4'-P energy: -41.752 bonds (distance) P-C4' energy: -13.117 flat angles C4'-P-C4' energy: -45.694 flat angles P-C4'-P energy: -20.188 tors. eta vs tors. theta energy: -26.539 Dist. restrs. and SS energy: 1.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -734.116002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.116002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.478609 (E_RNA) where: Base-Base interactions energy: -481.073 where: short stacking energy: -222.997 Base-Backbone interact. energy: -1.995 local terms energy: -251.411013 where: bonds (distance) C4'-P energy: -44.569 bonds (distance) P-C4' energy: -45.490 flat angles C4'-P-C4' energy: -57.494 flat angles P-C4'-P energy: -31.397 tors. eta vs tors. theta energy: -72.461 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -670.334834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.334834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.750708 (E_RNA) where: Base-Base interactions energy: -439.885 where: short stacking energy: -200.605 Base-Backbone interact. energy: -1.400 local terms energy: -229.464928 where: bonds (distance) C4'-P energy: -40.177 bonds (distance) P-C4' energy: -46.576 flat angles C4'-P-C4' energy: -44.174 flat angles P-C4'-P energy: -37.413 tors. eta vs tors. theta energy: -61.125 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -669.696414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.696414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.156979 (E_RNA) where: Base-Base interactions energy: -441.558 where: short stacking energy: -187.858 Base-Backbone interact. energy: -0.944 local terms energy: -227.654871 where: bonds (distance) C4'-P energy: -53.688 bonds (distance) P-C4' energy: -45.478 flat angles C4'-P-C4' energy: -48.922 flat angles P-C4'-P energy: -27.509 tors. eta vs tors. theta energy: -52.057 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -562.784792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.784792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.285982 (E_RNA) where: Base-Base interactions energy: -371.708 where: short stacking energy: -187.845 Base-Backbone interact. energy: -0.160 local terms energy: -192.417525 where: bonds (distance) C4'-P energy: -30.780 bonds (distance) P-C4' energy: -42.665 flat angles C4'-P-C4' energy: -46.190 flat angles P-C4'-P energy: -23.580 tors. eta vs tors. theta energy: -49.202 Dist. restrs. and SS energy: 1.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -591.014470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.014470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.672793 (E_RNA) where: Base-Base interactions energy: -381.939 where: short stacking energy: -173.829 Base-Backbone interact. energy: -0.421 local terms energy: -209.312509 where: bonds (distance) C4'-P energy: -43.516 bonds (distance) P-C4' energy: -38.636 flat angles C4'-P-C4' energy: -47.933 flat angles P-C4'-P energy: -27.509 tors. eta vs tors. theta energy: -51.719 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -501.844477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.844477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.583940 (E_RNA) where: Base-Base interactions energy: -307.732 where: short stacking energy: -157.956 Base-Backbone interact. energy: -0.016 local terms energy: -194.835935 where: bonds (distance) C4'-P energy: -48.990 bonds (distance) P-C4' energy: -28.543 flat angles C4'-P-C4' energy: -43.507 flat angles P-C4'-P energy: -32.145 tors. eta vs tors. theta energy: -41.651 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -485.822904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.822904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.619187 (E_RNA) where: Base-Base interactions energy: -307.100 where: short stacking energy: -140.328 Base-Backbone interact. energy: 0.916 local terms energy: -181.435563 where: bonds (distance) C4'-P energy: -45.209 bonds (distance) P-C4' energy: -39.203 flat angles C4'-P-C4' energy: -39.258 flat angles P-C4'-P energy: -22.989 tors. eta vs tors. theta energy: -34.776 Dist. restrs. and SS energy: 1.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -467.249264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.249264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.909466 (E_RNA) where: Base-Base interactions energy: -290.017 where: short stacking energy: -144.896 Base-Backbone interact. energy: 0.113 local terms energy: -178.005689 where: bonds (distance) C4'-P energy: -43.764 bonds (distance) P-C4' energy: -40.491 flat angles C4'-P-C4' energy: -41.815 flat angles P-C4'-P energy: -21.707 tors. eta vs tors. theta energy: -30.229 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -447.085029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.085029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.433727 (E_RNA) where: Base-Base interactions energy: -255.574 where: short stacking energy: -125.312 Base-Backbone interact. energy: -1.524 local terms energy: -191.335411 where: bonds (distance) C4'-P energy: -39.396 bonds (distance) P-C4' energy: -50.257 flat angles C4'-P-C4' energy: -38.103 flat angles P-C4'-P energy: -34.669 tors. eta vs tors. theta energy: -28.910 Dist. restrs. and SS energy: 1.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -426.728788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.728788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.044794 (E_RNA) where: Base-Base interactions energy: -266.616 where: short stacking energy: -112.449 Base-Backbone interact. energy: 0.504 local terms energy: -160.932524 where: bonds (distance) C4'-P energy: -36.852 bonds (distance) P-C4' energy: -33.797 flat angles C4'-P-C4' energy: -36.626 flat angles P-C4'-P energy: -30.218 tors. eta vs tors. theta energy: -23.439 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -734.116305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.116305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.540107 (E_RNA) where: Base-Base interactions energy: -487.162 where: short stacking energy: -213.847 Base-Backbone interact. energy: -2.943 local terms energy: -245.434443 where: bonds (distance) C4'-P energy: -47.615 bonds (distance) P-C4' energy: -51.199 flat angles C4'-P-C4' energy: -44.647 flat angles P-C4'-P energy: -36.829 tors. eta vs tors. theta energy: -65.144 Dist. restrs. and SS energy: 1.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -676.355159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.355159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.081951 (E_RNA) where: Base-Base interactions energy: -454.932 where: short stacking energy: -210.605 Base-Backbone interact. energy: 0.532 local terms energy: -222.681798 where: bonds (distance) C4'-P energy: -47.195 bonds (distance) P-C4' energy: -39.774 flat angles C4'-P-C4' energy: -48.333 flat angles P-C4'-P energy: -33.502 tors. eta vs tors. theta energy: -53.878 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -647.460103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.460103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.741702 (E_RNA) where: Base-Base interactions energy: -422.441 where: short stacking energy: -200.823 Base-Backbone interact. energy: -1.034 local terms energy: -224.266877 where: bonds (distance) C4'-P energy: -42.488 bonds (distance) P-C4' energy: -39.318 flat angles C4'-P-C4' energy: -48.800 flat angles P-C4'-P energy: -28.995 tors. eta vs tors. theta energy: -64.666 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -602.325533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.325533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.861257 (E_RNA) where: Base-Base interactions energy: -382.650 where: short stacking energy: -179.467 Base-Backbone interact. energy: -1.271 local terms energy: -218.940102 where: bonds (distance) C4'-P energy: -43.350 bonds (distance) P-C4' energy: -46.297 flat angles C4'-P-C4' energy: -44.856 flat angles P-C4'-P energy: -31.993 tors. eta vs tors. theta energy: -52.443 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -542.364670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.364670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.894740 (E_RNA) where: Base-Base interactions energy: -348.877 where: short stacking energy: -175.348 Base-Backbone interact. energy: 0.642 local terms energy: -195.659438 where: bonds (distance) C4'-P energy: -54.644 bonds (distance) P-C4' energy: -40.380 flat angles C4'-P-C4' energy: -44.103 flat angles P-C4'-P energy: -26.379 tors. eta vs tors. theta energy: -30.154 Dist. restrs. and SS energy: 1.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -489.077377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.077377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.780376 (E_RNA) where: Base-Base interactions energy: -299.623 where: short stacking energy: -132.574 Base-Backbone interact. energy: 0.262 local terms energy: -190.418890 where: bonds (distance) C4'-P energy: -43.806 bonds (distance) P-C4' energy: -42.523 flat angles C4'-P-C4' energy: -43.328 flat angles P-C4'-P energy: -30.911 tors. eta vs tors. theta energy: -29.850 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -461.100957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.100957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.677594 (E_RNA) where: Base-Base interactions energy: -291.049 where: short stacking energy: -141.515 Base-Backbone interact. energy: -0.162 local terms energy: -170.466409 where: bonds (distance) C4'-P energy: -24.944 bonds (distance) P-C4' energy: -40.350 flat angles C4'-P-C4' energy: -42.290 flat angles P-C4'-P energy: -32.451 tors. eta vs tors. theta energy: -30.431 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -481.117084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.117084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.383674 (E_RNA) where: Base-Base interactions energy: -289.901 where: short stacking energy: -137.329 Base-Backbone interact. energy: -0.691 local terms energy: -190.791961 where: bonds (distance) C4'-P energy: -46.003 bonds (distance) P-C4' energy: -37.957 flat angles C4'-P-C4' energy: -39.197 flat angles P-C4'-P energy: -28.435 tors. eta vs tors. theta energy: -39.199 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -446.087690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.087690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.208745 (E_RNA) where: Base-Base interactions energy: -266.778 where: short stacking energy: -133.580 Base-Backbone interact. energy: -0.315 local terms energy: -180.115805 where: bonds (distance) C4'-P energy: -46.742 bonds (distance) P-C4' energy: -49.452 flat angles C4'-P-C4' energy: -30.651 flat angles P-C4'-P energy: -22.439 tors. eta vs tors. theta energy: -30.832 Dist. restrs. and SS energy: 1.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -444.881871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.881871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.323198 (E_RNA) where: Base-Base interactions energy: -273.836 where: short stacking energy: -125.692 Base-Backbone interact. energy: -1.226 local terms energy: -170.261192 where: bonds (distance) C4'-P energy: -36.589 bonds (distance) P-C4' energy: -46.060 flat angles C4'-P-C4' energy: -37.008 flat angles P-C4'-P energy: -28.318 tors. eta vs tors. theta energy: -22.285 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -703.528904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.528904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.619573 (E_RNA) where: Base-Base interactions energy: -463.045 where: short stacking energy: -191.463 Base-Backbone interact. energy: -1.338 local terms energy: -239.236523 where: bonds (distance) C4'-P energy: -47.099 bonds (distance) P-C4' energy: -48.773 flat angles C4'-P-C4' energy: -51.170 flat angles P-C4'-P energy: -37.105 tors. eta vs tors. theta energy: -55.090 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -705.607968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.607968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.814225 (E_RNA) where: Base-Base interactions energy: -487.179 where: short stacking energy: -205.043 Base-Backbone interact. energy: 0.270 local terms energy: -218.905179 where: bonds (distance) C4'-P energy: -42.555 bonds (distance) P-C4' energy: -55.085 flat angles C4'-P-C4' energy: -45.890 flat angles P-C4'-P energy: -17.431 tors. eta vs tors. theta energy: -57.944 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -636.244921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.244921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.837753 (E_RNA) where: Base-Base interactions energy: -403.129 where: short stacking energy: -175.294 Base-Backbone interact. energy: -1.691 local terms energy: -232.017333 where: bonds (distance) C4'-P energy: -48.473 bonds (distance) P-C4' energy: -45.023 flat angles C4'-P-C4' energy: -51.925 flat angles P-C4'-P energy: -28.755 tors. eta vs tors. theta energy: -57.842 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -621.231136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.231136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.094096 (E_RNA) where: Base-Base interactions energy: -395.212 where: short stacking energy: -190.299 Base-Backbone interact. energy: -0.854 local terms energy: -226.028083 where: bonds (distance) C4'-P energy: -48.485 bonds (distance) P-C4' energy: -41.013 flat angles C4'-P-C4' energy: -44.209 flat angles P-C4'-P energy: -35.871 tors. eta vs tors. theta energy: -56.449 Dist. restrs. and SS energy: 0.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -538.992834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.992834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.620374 (E_RNA) where: Base-Base interactions energy: -324.679 where: short stacking energy: -165.955 Base-Backbone interact. energy: -0.258 local terms energy: -214.682861 where: bonds (distance) C4'-P energy: -37.452 bonds (distance) P-C4' energy: -44.814 flat angles C4'-P-C4' energy: -41.531 flat angles P-C4'-P energy: -38.453 tors. eta vs tors. theta energy: -52.433 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -496.901931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.901931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.287493 (E_RNA) where: Base-Base interactions energy: -299.310 where: short stacking energy: -147.140 Base-Backbone interact. energy: -0.899 local terms energy: -197.078386 where: bonds (distance) C4'-P energy: -41.583 bonds (distance) P-C4' energy: -48.875 flat angles C4'-P-C4' energy: -47.003 flat angles P-C4'-P energy: -29.599 tors. eta vs tors. theta energy: -30.018 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -459.469173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.469173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.086150 (E_RNA) where: Base-Base interactions energy: -294.282 where: short stacking energy: -151.445 Base-Backbone interact. energy: -0.495 local terms energy: -165.308648 where: bonds (distance) C4'-P energy: -35.314 bonds (distance) P-C4' energy: -30.354 flat angles C4'-P-C4' energy: -39.325 flat angles P-C4'-P energy: -29.651 tors. eta vs tors. theta energy: -30.665 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -461.725180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.725180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.082542 (E_RNA) where: Base-Base interactions energy: -293.339 where: short stacking energy: -141.900 Base-Backbone interact. energy: -0.846 local terms energy: -168.896556 where: bonds (distance) C4'-P energy: -42.371 bonds (distance) P-C4' energy: -43.911 flat angles C4'-P-C4' energy: -30.927 flat angles P-C4'-P energy: -30.137 tors. eta vs tors. theta energy: -21.551 Dist. restrs. and SS energy: 1.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -445.601176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.601176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.919699 (E_RNA) where: Base-Base interactions energy: -263.092 where: short stacking energy: -132.452 Base-Backbone interact. energy: 1.583 local terms energy: -184.410520 where: bonds (distance) C4'-P energy: -39.096 bonds (distance) P-C4' energy: -34.849 flat angles C4'-P-C4' energy: -44.863 flat angles P-C4'-P energy: -26.377 tors. eta vs tors. theta energy: -39.226 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -436.736311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.736311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.296200 (E_RNA) where: Base-Base interactions energy: -278.105 where: short stacking energy: -131.772 Base-Backbone interact. energy: -0.475 local terms energy: -159.716546 where: bonds (distance) C4'-P energy: -38.981 bonds (distance) P-C4' energy: -33.823 flat angles C4'-P-C4' energy: -37.379 flat angles P-C4'-P energy: -27.240 tors. eta vs tors. theta energy: -22.293 Dist. restrs. and SS energy: 1.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -705.137155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.137155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.156713 (E_RNA) where: Base-Base interactions energy: -466.951 where: short stacking energy: -223.652 Base-Backbone interact. energy: -0.563 local terms energy: -238.642349 where: bonds (distance) C4'-P energy: -45.646 bonds (distance) P-C4' energy: -46.106 flat angles C4'-P-C4' energy: -50.406 flat angles P-C4'-P energy: -31.468 tors. eta vs tors. theta energy: -65.015 Dist. restrs. and SS energy: 1.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -696.595463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.595463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.545361 (E_RNA) where: Base-Base interactions energy: -456.965 where: short stacking energy: -210.104 Base-Backbone interact. energy: -1.533 local terms energy: -239.047604 where: bonds (distance) C4'-P energy: -42.187 bonds (distance) P-C4' energy: -50.486 flat angles C4'-P-C4' energy: -47.727 flat angles P-C4'-P energy: -31.161 tors. eta vs tors. theta energy: -67.486 Dist. restrs. and SS energy: 0.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -632.651707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.651707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.025165 (E_RNA) where: Base-Base interactions energy: -406.215 where: short stacking energy: -205.254 Base-Backbone interact. energy: 1.010 local terms energy: -227.819967 where: bonds (distance) C4'-P energy: -44.879 bonds (distance) P-C4' energy: -39.877 flat angles C4'-P-C4' energy: -46.956 flat angles P-C4'-P energy: -37.510 tors. eta vs tors. theta energy: -58.598 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -627.238020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.238020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.501884 (E_RNA) where: Base-Base interactions energy: -411.036 where: short stacking energy: -183.736 Base-Backbone interact. energy: -1.394 local terms energy: -215.072261 where: bonds (distance) C4'-P energy: -38.543 bonds (distance) P-C4' energy: -46.869 flat angles C4'-P-C4' energy: -44.384 flat angles P-C4'-P energy: -28.433 tors. eta vs tors. theta energy: -56.843 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -531.352520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.352520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.686947 (E_RNA) where: Base-Base interactions energy: -325.876 where: short stacking energy: -169.454 Base-Backbone interact. energy: 1.886 local terms energy: -207.697038 where: bonds (distance) C4'-P energy: -40.306 bonds (distance) P-C4' energy: -46.686 flat angles C4'-P-C4' energy: -43.985 flat angles P-C4'-P energy: -38.175 tors. eta vs tors. theta energy: -38.545 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -495.330770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.330770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.790628 (E_RNA) where: Base-Base interactions energy: -309.512 where: short stacking energy: -163.018 Base-Backbone interact. energy: -0.589 local terms energy: -185.689214 where: bonds (distance) C4'-P energy: -41.639 bonds (distance) P-C4' energy: -37.770 flat angles C4'-P-C4' energy: -43.066 flat angles P-C4'-P energy: -26.624 tors. eta vs tors. theta energy: -36.589 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -485.580312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.580312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.831123 (E_RNA) where: Base-Base interactions energy: -305.803 where: short stacking energy: -152.858 Base-Backbone interact. energy: 2.369 local terms energy: -184.396735 where: bonds (distance) C4'-P energy: -40.823 bonds (distance) P-C4' energy: -32.005 flat angles C4'-P-C4' energy: -48.191 flat angles P-C4'-P energy: -28.176 tors. eta vs tors. theta energy: -35.202 Dist. restrs. and SS energy: 2.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -455.570865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.570865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.011933 (E_RNA) where: Base-Base interactions energy: -273.555 where: short stacking energy: -128.608 Base-Backbone interact. energy: -0.697 local terms energy: -181.760161 where: bonds (distance) C4'-P energy: -44.893 bonds (distance) P-C4' energy: -43.602 flat angles C4'-P-C4' energy: -32.209 flat angles P-C4'-P energy: -33.525 tors. eta vs tors. theta energy: -27.531 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -434.938239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.938239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.019950 (E_RNA) where: Base-Base interactions energy: -280.920 where: short stacking energy: -126.493 Base-Backbone interact. energy: -1.251 local terms energy: -155.849374 where: bonds (distance) C4'-P energy: -39.802 bonds (distance) P-C4' energy: -41.977 flat angles C4'-P-C4' energy: -38.868 flat angles P-C4'-P energy: -14.555 tors. eta vs tors. theta energy: -20.646 Dist. restrs. and SS energy: 3.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -429.241731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.241731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.521643 (E_RNA) where: Base-Base interactions energy: -271.280 where: short stacking energy: -127.135 Base-Backbone interact. energy: -0.397 local terms energy: -157.845169 where: bonds (distance) C4'-P energy: -41.545 bonds (distance) P-C4' energy: -36.082 flat angles C4'-P-C4' energy: -31.155 flat angles P-C4'-P energy: -19.690 tors. eta vs tors. theta energy: -29.373 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -702.548413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.548413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.098599 (E_RNA) where: Base-Base interactions energy: -480.057 where: short stacking energy: -203.784 Base-Backbone interact. energy: -2.984 local terms energy: -220.057919 where: bonds (distance) C4'-P energy: -44.078 bonds (distance) P-C4' energy: -39.393 flat angles C4'-P-C4' energy: -50.532 flat angles P-C4'-P energy: -24.262 tors. eta vs tors. theta energy: -61.792 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -671.462667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.462667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.962717 (E_RNA) where: Base-Base interactions energy: -442.640 where: short stacking energy: -197.560 Base-Backbone interact. energy: -1.012 local terms energy: -228.311064 where: bonds (distance) C4'-P energy: -49.781 bonds (distance) P-C4' energy: -39.134 flat angles C4'-P-C4' energy: -48.752 flat angles P-C4'-P energy: -29.095 tors. eta vs tors. theta energy: -61.548 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -668.226983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.226983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.514561 (E_RNA) where: Base-Base interactions energy: -430.713 where: short stacking energy: -201.501 Base-Backbone interact. energy: -2.354 local terms energy: -235.447817 where: bonds (distance) C4'-P energy: -41.818 bonds (distance) P-C4' energy: -46.026 flat angles C4'-P-C4' energy: -53.737 flat angles P-C4'-P energy: -34.520 tors. eta vs tors. theta energy: -59.347 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -648.219585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.219585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.348207 (E_RNA) where: Base-Base interactions energy: -420.870 where: short stacking energy: -199.642 Base-Backbone interact. energy: 1.489 local terms energy: -228.967367 where: bonds (distance) C4'-P energy: -38.524 bonds (distance) P-C4' energy: -43.293 flat angles C4'-P-C4' energy: -55.442 flat angles P-C4'-P energy: -28.341 tors. eta vs tors. theta energy: -63.367 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -546.615825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.615825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.109950 (E_RNA) where: Base-Base interactions energy: -326.029 where: short stacking energy: -161.999 Base-Backbone interact. energy: -0.403 local terms energy: -220.677871 where: bonds (distance) C4'-P energy: -47.282 bonds (distance) P-C4' energy: -44.512 flat angles C4'-P-C4' energy: -48.283 flat angles P-C4'-P energy: -32.261 tors. eta vs tors. theta energy: -48.340 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -501.338395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.338395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.619622 (E_RNA) where: Base-Base interactions energy: -313.767 where: short stacking energy: -151.931 Base-Backbone interact. energy: 1.071 local terms energy: -188.923511 where: bonds (distance) C4'-P energy: -40.511 bonds (distance) P-C4' energy: -38.553 flat angles C4'-P-C4' energy: -41.195 flat angles P-C4'-P energy: -31.525 tors. eta vs tors. theta energy: -37.140 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -471.350249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.350249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.570267 (E_RNA) where: Base-Base interactions energy: -313.891 where: short stacking energy: -153.502 Base-Backbone interact. energy: -1.437 local terms energy: -156.242581 where: bonds (distance) C4'-P energy: -28.814 bonds (distance) P-C4' energy: -33.505 flat angles C4'-P-C4' energy: -42.669 flat angles P-C4'-P energy: -18.910 tors. eta vs tors. theta energy: -32.345 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -484.225032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.225032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.588311 (E_RNA) where: Base-Base interactions energy: -307.866 where: short stacking energy: -153.926 Base-Backbone interact. energy: -0.635 local terms energy: -177.086802 where: bonds (distance) C4'-P energy: -32.113 bonds (distance) P-C4' energy: -42.102 flat angles C4'-P-C4' energy: -35.273 flat angles P-C4'-P energy: -32.325 tors. eta vs tors. theta energy: -35.274 Dist. restrs. and SS energy: 1.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -428.303123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.303123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.763995 (E_RNA) where: Base-Base interactions energy: -257.464 where: short stacking energy: -127.068 Base-Backbone interact. energy: 0.306 local terms energy: -172.605951 where: bonds (distance) C4'-P energy: -39.428 bonds (distance) P-C4' energy: -40.837 flat angles C4'-P-C4' energy: -36.284 flat angles P-C4'-P energy: -25.781 tors. eta vs tors. theta energy: -30.276 Dist. restrs. and SS energy: 1.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -433.131999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.131999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.875573 (E_RNA) where: Base-Base interactions energy: -266.280 where: short stacking energy: -118.380 Base-Backbone interact. energy: -0.713 local terms energy: -167.882171 where: bonds (distance) C4'-P energy: -49.054 bonds (distance) P-C4' energy: -37.601 flat angles C4'-P-C4' energy: -34.235 flat angles P-C4'-P energy: -24.026 tors. eta vs tors. theta energy: -22.966 Dist. restrs. and SS energy: 1.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -729.358013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.358013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.648286 (E_RNA) where: Base-Base interactions energy: -481.262 where: short stacking energy: -209.838 Base-Backbone interact. energy: 0.064 local terms energy: -248.450799 where: bonds (distance) C4'-P energy: -45.445 bonds (distance) P-C4' energy: -41.746 flat angles C4'-P-C4' energy: -56.303 flat angles P-C4'-P energy: -36.460 tors. eta vs tors. theta energy: -68.497 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -678.952313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.952313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.125266 (E_RNA) where: Base-Base interactions energy: -441.297 where: short stacking energy: -217.295 Base-Backbone interact. energy: -1.555 local terms energy: -236.273509 where: bonds (distance) C4'-P energy: -41.675 bonds (distance) P-C4' energy: -49.750 flat angles C4'-P-C4' energy: -51.454 flat angles P-C4'-P energy: -32.808 tors. eta vs tors. theta energy: -60.588 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -650.446016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.446016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.897694 (E_RNA) where: Base-Base interactions energy: -427.994 where: short stacking energy: -192.011 Base-Backbone interact. energy: -3.619 local terms energy: -219.284438 where: bonds (distance) C4'-P energy: -44.292 bonds (distance) P-C4' energy: -38.279 flat angles C4'-P-C4' energy: -43.532 flat angles P-C4'-P energy: -40.352 tors. eta vs tors. theta energy: -52.828 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -613.063646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.063646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.718981 (E_RNA) where: Base-Base interactions energy: -375.695 where: short stacking energy: -178.371 Base-Backbone interact. energy: -1.665 local terms energy: -236.359381 where: bonds (distance) C4'-P energy: -49.032 bonds (distance) P-C4' energy: -47.490 flat angles C4'-P-C4' energy: -46.045 flat angles P-C4'-P energy: -37.525 tors. eta vs tors. theta energy: -56.267 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -540.682318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.682318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.455013 (E_RNA) where: Base-Base interactions energy: -340.488 where: short stacking energy: -163.530 Base-Backbone interact. energy: -0.735 local terms energy: -200.231989 where: bonds (distance) C4'-P energy: -35.348 bonds (distance) P-C4' energy: -37.373 flat angles C4'-P-C4' energy: -45.286 flat angles P-C4'-P energy: -35.639 tors. eta vs tors. theta energy: -46.586 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -511.448104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.448104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.716292 (E_RNA) where: Base-Base interactions energy: -319.863 where: short stacking energy: -146.696 Base-Backbone interact. energy: 0.644 local terms energy: -193.496831 where: bonds (distance) C4'-P energy: -36.115 bonds (distance) P-C4' energy: -44.085 flat angles C4'-P-C4' energy: -44.790 flat angles P-C4'-P energy: -28.059 tors. eta vs tors. theta energy: -40.448 Dist. restrs. and SS energy: 1.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -459.080607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.080607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.447839 (E_RNA) where: Base-Base interactions energy: -290.766 where: short stacking energy: -137.750 Base-Backbone interact. energy: 0.884 local terms energy: -169.566359 where: bonds (distance) C4'-P energy: -36.624 bonds (distance) P-C4' energy: -34.845 flat angles C4'-P-C4' energy: -34.681 flat angles P-C4'-P energy: -28.966 tors. eta vs tors. theta energy: -34.451 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -477.185827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.185827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.897877 (E_RNA) where: Base-Base interactions energy: -296.415 where: short stacking energy: -155.579 Base-Backbone interact. energy: -0.477 local terms energy: -181.005023 where: bonds (distance) C4'-P energy: -36.128 bonds (distance) P-C4' energy: -37.454 flat angles C4'-P-C4' energy: -41.645 flat angles P-C4'-P energy: -26.624 tors. eta vs tors. theta energy: -39.154 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -435.870987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.870987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.292191 (E_RNA) where: Base-Base interactions energy: -275.737 where: short stacking energy: -124.749 Base-Backbone interact. energy: 0.078 local terms energy: -160.634007 where: bonds (distance) C4'-P energy: -34.546 bonds (distance) P-C4' energy: -39.903 flat angles C4'-P-C4' energy: -38.758 flat angles P-C4'-P energy: -20.439 tors. eta vs tors. theta energy: -26.987 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -436.163310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.163310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.456098 (E_RNA) where: Base-Base interactions energy: -278.995 where: short stacking energy: -127.134 Base-Backbone interact. energy: 1.253 local terms energy: -158.714082 where: bonds (distance) C4'-P energy: -27.153 bonds (distance) P-C4' energy: -49.504 flat angles C4'-P-C4' energy: -34.122 flat angles P-C4'-P energy: -22.379 tors. eta vs tors. theta energy: -25.555 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -737.995428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.995428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.550234 (E_RNA) where: Base-Base interactions energy: -495.904 where: short stacking energy: -228.101 Base-Backbone interact. energy: 0.118 local terms energy: -242.763661 where: bonds (distance) C4'-P energy: -44.843 bonds (distance) P-C4' energy: -44.881 flat angles C4'-P-C4' energy: -52.904 flat angles P-C4'-P energy: -29.283 tors. eta vs tors. theta energy: -70.852 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -655.044668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.044668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.271575 (E_RNA) where: Base-Base interactions energy: -441.354 where: short stacking energy: -193.342 Base-Backbone interact. energy: -1.749 local terms energy: -212.168596 where: bonds (distance) C4'-P energy: -43.368 bonds (distance) P-C4' energy: -40.488 flat angles C4'-P-C4' energy: -47.134 flat angles P-C4'-P energy: -29.153 tors. eta vs tors. theta energy: -52.026 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -652.528350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.528350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.285116 (E_RNA) where: Base-Base interactions energy: -422.000 where: short stacking energy: -196.756 Base-Backbone interact. energy: -0.894 local terms energy: -230.390777 where: bonds (distance) C4'-P energy: -47.194 bonds (distance) P-C4' energy: -39.392 flat angles C4'-P-C4' energy: -51.528 flat angles P-C4'-P energy: -33.530 tors. eta vs tors. theta energy: -58.747 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -600.114137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.114137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.096772 (E_RNA) where: Base-Base interactions energy: -368.954 where: short stacking energy: -171.661 Base-Backbone interact. energy: -1.055 local terms energy: -231.088108 where: bonds (distance) C4'-P energy: -45.095 bonds (distance) P-C4' energy: -47.968 flat angles C4'-P-C4' energy: -48.217 flat angles P-C4'-P energy: -36.910 tors. eta vs tors. theta energy: -52.898 Dist. restrs. and SS energy: 0.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -562.375748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.375748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.717909 (E_RNA) where: Base-Base interactions energy: -338.448 where: short stacking energy: -166.606 Base-Backbone interact. energy: -1.420 local terms energy: -222.849766 where: bonds (distance) C4'-P energy: -41.766 bonds (distance) P-C4' energy: -47.316 flat angles C4'-P-C4' energy: -52.611 flat angles P-C4'-P energy: -32.893 tors. eta vs tors. theta energy: -48.264 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -533.902004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.902004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.339320 (E_RNA) where: Base-Base interactions energy: -342.978 where: short stacking energy: -163.534 Base-Backbone interact. energy: 0.606 local terms energy: -191.968037 where: bonds (distance) C4'-P energy: -43.227 bonds (distance) P-C4' energy: -43.446 flat angles C4'-P-C4' energy: -38.420 flat angles P-C4'-P energy: -22.758 tors. eta vs tors. theta energy: -44.117 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -485.191523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.191523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.623967 (E_RNA) where: Base-Base interactions energy: -297.650 where: short stacking energy: -132.614 Base-Backbone interact. energy: 1.460 local terms energy: -189.434240 where: bonds (distance) C4'-P energy: -46.116 bonds (distance) P-C4' energy: -41.660 flat angles C4'-P-C4' energy: -38.536 flat angles P-C4'-P energy: -33.112 tors. eta vs tors. theta energy: -30.011 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -453.097589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.097589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.392410 (E_RNA) where: Base-Base interactions energy: -279.046 where: short stacking energy: -145.945 Base-Backbone interact. energy: 1.485 local terms energy: -176.831607 where: bonds (distance) C4'-P energy: -41.969 bonds (distance) P-C4' energy: -41.346 flat angles C4'-P-C4' energy: -37.617 flat angles P-C4'-P energy: -24.793 tors. eta vs tors. theta energy: -31.105 Dist. restrs. and SS energy: 1.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -447.523795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.523795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.013435 (E_RNA) where: Base-Base interactions energy: -259.200 where: short stacking energy: -116.627 Base-Backbone interact. energy: -0.470 local terms energy: -188.343448 where: bonds (distance) C4'-P energy: -47.859 bonds (distance) P-C4' energy: -41.834 flat angles C4'-P-C4' energy: -42.035 flat angles P-C4'-P energy: -27.426 tors. eta vs tors. theta energy: -29.189 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -422.199539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.199539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.451703 (E_RNA) where: Base-Base interactions energy: -253.077 where: short stacking energy: -120.019 Base-Backbone interact. energy: 0.854 local terms energy: -172.228194 where: bonds (distance) C4'-P energy: -42.385 bonds (distance) P-C4' energy: -37.146 flat angles C4'-P-C4' energy: -40.900 flat angles P-C4'-P energy: -22.306 tors. eta vs tors. theta energy: -29.491 Dist. restrs. and SS energy: 2.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -710.589202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.589202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.320560 (E_RNA) where: Base-Base interactions energy: -458.726 where: short stacking energy: -198.923 Base-Backbone interact. energy: -0.807 local terms energy: -251.787006 where: bonds (distance) C4'-P energy: -47.537 bonds (distance) P-C4' energy: -51.637 flat angles C4'-P-C4' energy: -54.906 flat angles P-C4'-P energy: -32.176 tors. eta vs tors. theta energy: -65.531 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -660.618344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.618344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.471365 (E_RNA) where: Base-Base interactions energy: -431.554 where: short stacking energy: -211.971 Base-Backbone interact. energy: 0.065 local terms energy: -229.982460 where: bonds (distance) C4'-P energy: -30.435 bonds (distance) P-C4' energy: -51.261 flat angles C4'-P-C4' energy: -52.446 flat angles P-C4'-P energy: -31.562 tors. eta vs tors. theta energy: -64.278 Dist. restrs. and SS energy: 0.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -654.447439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.447439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.800272 (E_RNA) where: Base-Base interactions energy: -426.193 where: short stacking energy: -194.304 Base-Backbone interact. energy: -1.146 local terms energy: -227.461085 where: bonds (distance) C4'-P energy: -43.285 bonds (distance) P-C4' energy: -39.315 flat angles C4'-P-C4' energy: -50.122 flat angles P-C4'-P energy: -33.736 tors. eta vs tors. theta energy: -61.002 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -619.732663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.732663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.233330 (E_RNA) where: Base-Base interactions energy: -402.773 where: short stacking energy: -193.105 Base-Backbone interact. energy: -0.246 local terms energy: -217.213885 where: bonds (distance) C4'-P energy: -37.335 bonds (distance) P-C4' energy: -47.050 flat angles C4'-P-C4' energy: -44.631 flat angles P-C4'-P energy: -30.980 tors. eta vs tors. theta energy: -57.218 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -531.006330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.006330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.363249 (E_RNA) where: Base-Base interactions energy: -321.854 where: short stacking energy: -148.606 Base-Backbone interact. energy: -0.836 local terms energy: -208.672629 where: bonds (distance) C4'-P energy: -46.514 bonds (distance) P-C4' energy: -45.362 flat angles C4'-P-C4' energy: -47.817 flat angles P-C4'-P energy: -25.153 tors. eta vs tors. theta energy: -43.827 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -492.162133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.162133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.577671 (E_RNA) where: Base-Base interactions energy: -299.369 where: short stacking energy: -122.882 Base-Backbone interact. energy: -1.349 local terms energy: -191.859862 where: bonds (distance) C4'-P energy: -41.610 bonds (distance) P-C4' energy: -46.562 flat angles C4'-P-C4' energy: -43.000 flat angles P-C4'-P energy: -24.790 tors. eta vs tors. theta energy: -35.897 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -484.498692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.498692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.755190 (E_RNA) where: Base-Base interactions energy: -294.706 where: short stacking energy: -138.879 Base-Backbone interact. energy: -0.257 local terms energy: -189.792255 where: bonds (distance) C4'-P energy: -39.104 bonds (distance) P-C4' energy: -38.464 flat angles C4'-P-C4' energy: -42.377 flat angles P-C4'-P energy: -25.849 tors. eta vs tors. theta energy: -43.998 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -448.273567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.273567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.558869 (E_RNA) where: Base-Base interactions energy: -275.075 where: short stacking energy: -134.698 Base-Backbone interact. energy: 4.585 local terms energy: -178.069469 where: bonds (distance) C4'-P energy: -41.490 bonds (distance) P-C4' energy: -39.673 flat angles C4'-P-C4' energy: -41.330 flat angles P-C4'-P energy: -29.243 tors. eta vs tors. theta energy: -26.333 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -440.594879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.594879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.981092 (E_RNA) where: Base-Base interactions energy: -268.928 where: short stacking energy: -135.186 Base-Backbone interact. energy: -1.182 local terms energy: -170.870486 where: bonds (distance) C4'-P energy: -36.508 bonds (distance) P-C4' energy: -35.753 flat angles C4'-P-C4' energy: -44.371 flat angles P-C4'-P energy: -24.307 tors. eta vs tors. theta energy: -29.932 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -428.068625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.068625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.566341 (E_RNA) where: Base-Base interactions energy: -280.446 where: short stacking energy: -132.482 Base-Backbone interact. energy: -1.531 local terms energy: -146.589646 where: bonds (distance) C4'-P energy: -31.250 bonds (distance) P-C4' energy: -38.790 flat angles C4'-P-C4' energy: -35.903 flat angles P-C4'-P energy: -19.418 tors. eta vs tors. theta energy: -21.229 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -753.774969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.774969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.078014 (E_RNA) where: Base-Base interactions energy: -505.860 where: short stacking energy: -219.466 Base-Backbone interact. energy: 1.064 local terms energy: -251.282484 where: bonds (distance) C4'-P energy: -50.452 bonds (distance) P-C4' energy: -49.470 flat angles C4'-P-C4' energy: -45.385 flat angles P-C4'-P energy: -39.814 tors. eta vs tors. theta energy: -66.161 Dist. restrs. and SS energy: 2.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -657.249762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.249762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.792255 (E_RNA) where: Base-Base interactions energy: -432.144 where: short stacking energy: -194.131 Base-Backbone interact. energy: -1.285 local terms energy: -224.363345 where: bonds (distance) C4'-P energy: -40.323 bonds (distance) P-C4' energy: -49.739 flat angles C4'-P-C4' energy: -53.203 flat angles P-C4'-P energy: -30.937 tors. eta vs tors. theta energy: -50.162 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -636.025950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.025950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.084038 (E_RNA) where: Base-Base interactions energy: -413.943 where: short stacking energy: -184.962 Base-Backbone interact. energy: -0.954 local terms energy: -222.187242 where: bonds (distance) C4'-P energy: -43.981 bonds (distance) P-C4' energy: -46.713 flat angles C4'-P-C4' energy: -53.384 flat angles P-C4'-P energy: -26.650 tors. eta vs tors. theta energy: -51.459 Dist. restrs. and SS energy: 1.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -600.634393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.634393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.739037 (E_RNA) where: Base-Base interactions energy: -377.314 where: short stacking energy: -180.711 Base-Backbone interact. energy: -0.395 local terms energy: -225.029748 where: bonds (distance) C4'-P energy: -40.867 bonds (distance) P-C4' energy: -47.661 flat angles C4'-P-C4' energy: -50.758 flat angles P-C4'-P energy: -27.076 tors. eta vs tors. theta energy: -58.668 Dist. restrs. and SS energy: 2.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -524.023278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.023278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.437401 (E_RNA) where: Base-Base interactions energy: -345.840 where: short stacking energy: -169.843 Base-Backbone interact. energy: -0.343 local terms energy: -178.253714 where: bonds (distance) C4'-P energy: -28.532 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -49.255 flat angles P-C4'-P energy: -34.267 tors. eta vs tors. theta energy: -35.782 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -507.915562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.915562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.575258 (E_RNA) where: Base-Base interactions energy: -314.376 where: short stacking energy: -142.782 Base-Backbone interact. energy: -0.408 local terms energy: -193.791353 where: bonds (distance) C4'-P energy: -40.358 bonds (distance) P-C4' energy: -48.170 flat angles C4'-P-C4' energy: -46.784 flat angles P-C4'-P energy: -32.097 tors. eta vs tors. theta energy: -26.382 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -460.929807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.929807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.208560 (E_RNA) where: Base-Base interactions energy: -290.674 where: short stacking energy: -142.676 Base-Backbone interact. energy: 2.015 local terms energy: -172.549552 where: bonds (distance) C4'-P energy: -36.751 bonds (distance) P-C4' energy: -47.619 flat angles C4'-P-C4' energy: -40.572 flat angles P-C4'-P energy: -21.964 tors. eta vs tors. theta energy: -25.644 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -502.358266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.358266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.800420 (E_RNA) where: Base-Base interactions energy: -306.498 where: short stacking energy: -134.732 Base-Backbone interact. energy: -1.397 local terms energy: -194.905966 where: bonds (distance) C4'-P energy: -41.664 bonds (distance) P-C4' energy: -45.474 flat angles C4'-P-C4' energy: -38.402 flat angles P-C4'-P energy: -36.185 tors. eta vs tors. theta energy: -33.181 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -450.203466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.203466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.498662 (E_RNA) where: Base-Base interactions energy: -292.698 where: short stacking energy: -146.560 Base-Backbone interact. energy: -0.491 local terms energy: -157.309560 where: bonds (distance) C4'-P energy: -34.110 bonds (distance) P-C4' energy: -30.888 flat angles C4'-P-C4' energy: -32.381 flat angles P-C4'-P energy: -23.614 tors. eta vs tors. theta energy: -36.316 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -427.518682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.518682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.491098 (E_RNA) where: Base-Base interactions energy: -270.452 where: short stacking energy: -133.125 Base-Backbone interact. energy: -0.759 local terms energy: -157.279471 where: bonds (distance) C4'-P energy: -33.716 bonds (distance) P-C4' energy: -34.033 flat angles C4'-P-C4' energy: -32.628 flat angles P-C4'-P energy: -28.810 tors. eta vs tors. theta energy: -28.093 Dist. restrs. and SS energy: 0.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -732.288292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.288292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.004901 (E_RNA) where: Base-Base interactions energy: -484.388 where: short stacking energy: -206.762 Base-Backbone interact. energy: -1.893 local terms energy: -246.723797 where: bonds (distance) C4'-P energy: -43.103 bonds (distance) P-C4' energy: -51.776 flat angles C4'-P-C4' energy: -48.504 flat angles P-C4'-P energy: -35.565 tors. eta vs tors. theta energy: -67.776 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -691.374267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.374267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.792704 (E_RNA) where: Base-Base interactions energy: -458.004 where: short stacking energy: -218.878 Base-Backbone interact. energy: -0.796 local terms energy: -232.992516 where: bonds (distance) C4'-P energy: -46.059 bonds (distance) P-C4' energy: -49.694 flat angles C4'-P-C4' energy: -50.459 flat angles P-C4'-P energy: -31.042 tors. eta vs tors. theta energy: -55.739 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -638.183051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.183051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.762093 (E_RNA) where: Base-Base interactions energy: -422.988 where: short stacking energy: -197.793 Base-Backbone interact. energy: 1.405 local terms energy: -217.179242 where: bonds (distance) C4'-P energy: -43.085 bonds (distance) P-C4' energy: -41.677 flat angles C4'-P-C4' energy: -46.902 flat angles P-C4'-P energy: -33.123 tors. eta vs tors. theta energy: -52.392 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -578.006422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.006422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.299514 (E_RNA) where: Base-Base interactions energy: -377.284 where: short stacking energy: -160.659 Base-Backbone interact. energy: -0.746 local terms energy: -200.269357 where: bonds (distance) C4'-P energy: -45.568 bonds (distance) P-C4' energy: -33.083 flat angles C4'-P-C4' energy: -47.397 flat angles P-C4'-P energy: -32.825 tors. eta vs tors. theta energy: -41.397 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -529.191565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.191565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.136088 (E_RNA) where: Base-Base interactions energy: -336.730 where: short stacking energy: -171.912 Base-Backbone interact. energy: 0.442 local terms energy: -193.848249 where: bonds (distance) C4'-P energy: -41.392 bonds (distance) P-C4' energy: -52.334 flat angles C4'-P-C4' energy: -41.724 flat angles P-C4'-P energy: -24.558 tors. eta vs tors. theta energy: -33.841 Dist. restrs. and SS energy: 0.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -520.418045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.418045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.021192 (E_RNA) where: Base-Base interactions energy: -315.462 where: short stacking energy: -153.735 Base-Backbone interact. energy: -0.231 local terms energy: -205.328551 where: bonds (distance) C4'-P energy: -46.982 bonds (distance) P-C4' energy: -43.365 flat angles C4'-P-C4' energy: -39.604 flat angles P-C4'-P energy: -27.292 tors. eta vs tors. theta energy: -48.085 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -454.211432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.211432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.629260 (E_RNA) where: Base-Base interactions energy: -268.839 where: short stacking energy: -136.868 Base-Backbone interact. energy: -0.481 local terms energy: -185.309925 where: bonds (distance) C4'-P energy: -29.366 bonds (distance) P-C4' energy: -49.401 flat angles C4'-P-C4' energy: -47.075 flat angles P-C4'-P energy: -29.737 tors. eta vs tors. theta energy: -29.731 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -479.005841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.005841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.271097 (E_RNA) where: Base-Base interactions energy: -300.833 where: short stacking energy: -144.253 Base-Backbone interact. energy: 0.355 local terms energy: -179.793256 where: bonds (distance) C4'-P energy: -36.207 bonds (distance) P-C4' energy: -36.921 flat angles C4'-P-C4' energy: -46.691 flat angles P-C4'-P energy: -27.167 tors. eta vs tors. theta energy: -32.808 Dist. restrs. and SS energy: 1.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -445.293029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.293029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.282286 (E_RNA) where: Base-Base interactions energy: -288.687 where: short stacking energy: -131.368 Base-Backbone interact. energy: -0.877 local terms energy: -156.718111 where: bonds (distance) C4'-P energy: -41.941 bonds (distance) P-C4' energy: -40.844 flat angles C4'-P-C4' energy: -34.579 flat angles P-C4'-P energy: -16.799 tors. eta vs tors. theta energy: -22.556 Dist. restrs. and SS energy: 0.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -424.409042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.409042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.325281 (E_RNA) where: Base-Base interactions energy: -263.406 where: short stacking energy: -123.206 Base-Backbone interact. energy: 0.972 local terms energy: -162.891603 where: bonds (distance) C4'-P energy: -40.765 bonds (distance) P-C4' energy: -35.898 flat angles C4'-P-C4' energy: -35.045 flat angles P-C4'-P energy: -24.859 tors. eta vs tors. theta energy: -26.324 Dist. restrs. and SS energy: 0.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -744.238798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.238798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.898760 (E_RNA) where: Base-Base interactions energy: -496.836 where: short stacking energy: -229.188 Base-Backbone interact. energy: -2.326 local terms energy: -245.736801 where: bonds (distance) C4'-P energy: -44.004 bonds (distance) P-C4' energy: -44.523 flat angles C4'-P-C4' energy: -53.985 flat angles P-C4'-P energy: -32.364 tors. eta vs tors. theta energy: -70.861 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -696.600999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.600999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.872379 (E_RNA) where: Base-Base interactions energy: -462.177 where: short stacking energy: -225.221 Base-Backbone interact. energy: 1.767 local terms energy: -236.462052 where: bonds (distance) C4'-P energy: -46.355 bonds (distance) P-C4' energy: -42.932 flat angles C4'-P-C4' energy: -50.893 flat angles P-C4'-P energy: -31.074 tors. eta vs tors. theta energy: -65.208 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -660.677496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.677496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.921709 (E_RNA) where: Base-Base interactions energy: -423.336 where: short stacking energy: -212.046 Base-Backbone interact. energy: -0.573 local terms energy: -237.013271 where: bonds (distance) C4'-P energy: -46.837 bonds (distance) P-C4' energy: -43.873 flat angles C4'-P-C4' energy: -48.004 flat angles P-C4'-P energy: -36.363 tors. eta vs tors. theta energy: -61.936 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -588.829946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.829946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.617159 (E_RNA) where: Base-Base interactions energy: -371.348 where: short stacking energy: -172.043 Base-Backbone interact. energy: -1.548 local terms energy: -216.721878 where: bonds (distance) C4'-P energy: -44.853 bonds (distance) P-C4' energy: -47.455 flat angles C4'-P-C4' energy: -44.055 flat angles P-C4'-P energy: -35.846 tors. eta vs tors. theta energy: -44.513 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -527.989404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.989404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.388052 (E_RNA) where: Base-Base interactions energy: -329.288 where: short stacking energy: -153.516 Base-Backbone interact. energy: -0.304 local terms energy: -198.796334 where: bonds (distance) C4'-P energy: -41.385 bonds (distance) P-C4' energy: -43.287 flat angles C4'-P-C4' energy: -39.569 flat angles P-C4'-P energy: -34.361 tors. eta vs tors. theta energy: -40.195 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -532.106814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.106814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.347066 (E_RNA) where: Base-Base interactions energy: -318.113 where: short stacking energy: -138.839 Base-Backbone interact. energy: -1.503 local terms energy: -212.731005 where: bonds (distance) C4'-P energy: -49.135 bonds (distance) P-C4' energy: -38.215 flat angles C4'-P-C4' energy: -51.440 flat angles P-C4'-P energy: -36.436 tors. eta vs tors. theta energy: -37.504 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -521.409146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.409146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.619315 (E_RNA) where: Base-Base interactions energy: -319.753 where: short stacking energy: -160.022 Base-Backbone interact. energy: 0.144 local terms energy: -202.009969 where: bonds (distance) C4'-P energy: -39.355 bonds (distance) P-C4' energy: -42.678 flat angles C4'-P-C4' energy: -42.118 flat angles P-C4'-P energy: -34.286 tors. eta vs tors. theta energy: -43.574 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -439.770160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.770160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.057999 (E_RNA) where: Base-Base interactions energy: -269.615 where: short stacking energy: -131.313 Base-Backbone interact. energy: 0.586 local terms energy: -171.028729 where: bonds (distance) C4'-P energy: -30.566 bonds (distance) P-C4' energy: -46.719 flat angles C4'-P-C4' energy: -41.194 flat angles P-C4'-P energy: -23.472 tors. eta vs tors. theta energy: -29.077 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -457.629158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.629158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.935771 (E_RNA) where: Base-Base interactions energy: -288.218 where: short stacking energy: -127.785 Base-Backbone interact. energy: -0.162 local terms energy: -169.556288 where: bonds (distance) C4'-P energy: -35.396 bonds (distance) P-C4' energy: -43.793 flat angles C4'-P-C4' energy: -36.121 flat angles P-C4'-P energy: -27.070 tors. eta vs tors. theta energy: -27.177 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -430.391639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.391639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.647311 (E_RNA) where: Base-Base interactions energy: -262.414 where: short stacking energy: -121.003 Base-Backbone interact. energy: -2.038 local terms energy: -167.196039 where: bonds (distance) C4'-P energy: -34.274 bonds (distance) P-C4' energy: -46.762 flat angles C4'-P-C4' energy: -33.393 flat angles P-C4'-P energy: -27.552 tors. eta vs tors. theta energy: -25.214 Dist. restrs. and SS energy: 1.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -752.814477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.814477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.304110 (E_RNA) where: Base-Base interactions energy: -505.913 where: short stacking energy: -219.097 Base-Backbone interact. energy: -0.996 local terms energy: -246.395062 where: bonds (distance) C4'-P energy: -53.558 bonds (distance) P-C4' energy: -48.084 flat angles C4'-P-C4' energy: -46.754 flat angles P-C4'-P energy: -31.541 tors. eta vs tors. theta energy: -66.457 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -682.908185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.908185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.204459 (E_RNA) where: Base-Base interactions energy: -450.276 where: short stacking energy: -215.589 Base-Backbone interact. energy: -2.236 local terms energy: -230.692217 where: bonds (distance) C4'-P energy: -44.002 bonds (distance) P-C4' energy: -39.462 flat angles C4'-P-C4' energy: -44.038 flat angles P-C4'-P energy: -38.037 tors. eta vs tors. theta energy: -65.153 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -627.664699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.664699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.047064 (E_RNA) where: Base-Base interactions energy: -401.594 where: short stacking energy: -200.887 Base-Backbone interact. energy: -0.472 local terms energy: -225.980714 where: bonds (distance) C4'-P energy: -42.334 bonds (distance) P-C4' energy: -42.456 flat angles C4'-P-C4' energy: -47.837 flat angles P-C4'-P energy: -33.199 tors. eta vs tors. theta energy: -60.156 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -601.893058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.893058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.982484 (E_RNA) where: Base-Base interactions energy: -377.432 where: short stacking energy: -182.051 Base-Backbone interact. energy: -0.654 local terms energy: -223.896985 where: bonds (distance) C4'-P energy: -45.046 bonds (distance) P-C4' energy: -41.191 flat angles C4'-P-C4' energy: -53.257 flat angles P-C4'-P energy: -29.612 tors. eta vs tors. theta energy: -54.791 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -534.962462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.962462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.388562 (E_RNA) where: Base-Base interactions energy: -325.094 where: short stacking energy: -170.244 Base-Backbone interact. energy: 0.719 local terms energy: -211.013028 where: bonds (distance) C4'-P energy: -49.367 bonds (distance) P-C4' energy: -46.400 flat angles C4'-P-C4' energy: -42.265 flat angles P-C4'-P energy: -25.074 tors. eta vs tors. theta energy: -47.908 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -522.289802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.289802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.645183 (E_RNA) where: Base-Base interactions energy: -330.174 where: short stacking energy: -157.048 Base-Backbone interact. energy: 1.266 local terms energy: -193.737323 where: bonds (distance) C4'-P energy: -39.157 bonds (distance) P-C4' energy: -38.746 flat angles C4'-P-C4' energy: -40.890 flat angles P-C4'-P energy: -35.218 tors. eta vs tors. theta energy: -39.726 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -502.511747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.511747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.395046 (E_RNA) where: Base-Base interactions energy: -313.133 where: short stacking energy: -150.641 Base-Backbone interact. energy: -0.356 local terms energy: -189.905538 where: bonds (distance) C4'-P energy: -39.500 bonds (distance) P-C4' energy: -42.238 flat angles C4'-P-C4' energy: -39.702 flat angles P-C4'-P energy: -32.621 tors. eta vs tors. theta energy: -35.845 Dist. restrs. and SS energy: 0.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -453.600045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.600045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.139436 (E_RNA) where: Base-Base interactions energy: -291.254 where: short stacking energy: -134.864 Base-Backbone interact. energy: -2.097 local terms energy: -160.788783 where: bonds (distance) C4'-P energy: -21.571 bonds (distance) P-C4' energy: -44.479 flat angles C4'-P-C4' energy: -42.082 flat angles P-C4'-P energy: -27.032 tors. eta vs tors. theta energy: -25.625 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -439.559720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.559720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.818747 (E_RNA) where: Base-Base interactions energy: -264.859 where: short stacking energy: -116.531 Base-Backbone interact. energy: -0.657 local terms energy: -174.302598 where: bonds (distance) C4'-P energy: -36.377 bonds (distance) P-C4' energy: -49.783 flat angles C4'-P-C4' energy: -45.323 flat angles P-C4'-P energy: -28.213 tors. eta vs tors. theta energy: -14.606 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -436.780698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.780698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.226659 (E_RNA) where: Base-Base interactions energy: -273.154 where: short stacking energy: -125.402 Base-Backbone interact. energy: -1.426 local terms energy: -162.645718 where: bonds (distance) C4'-P energy: -37.197 bonds (distance) P-C4' energy: -36.566 flat angles C4'-P-C4' energy: -39.112 flat angles P-C4'-P energy: -24.866 tors. eta vs tors. theta energy: -24.905 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -757.834069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.834069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.977856 (E_RNA) where: Base-Base interactions energy: -503.144 where: short stacking energy: -217.298 Base-Backbone interact. energy: -3.672 local terms energy: -251.161823 where: bonds (distance) C4'-P energy: -49.640 bonds (distance) P-C4' energy: -52.247 flat angles C4'-P-C4' energy: -50.800 flat angles P-C4'-P energy: -30.902 tors. eta vs tors. theta energy: -67.571 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -694.094313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.094313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.426187 (E_RNA) where: Base-Base interactions energy: -467.906 where: short stacking energy: -216.499 Base-Backbone interact. energy: 1.959 local terms energy: -228.479423 where: bonds (distance) C4'-P energy: -42.155 bonds (distance) P-C4' energy: -35.865 flat angles C4'-P-C4' energy: -50.856 flat angles P-C4'-P energy: -36.221 tors. eta vs tors. theta energy: -63.382 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -627.057145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.057145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.531021 (E_RNA) where: Base-Base interactions energy: -409.057 where: short stacking energy: -192.329 Base-Backbone interact. energy: 0.192 local terms energy: -218.666493 where: bonds (distance) C4'-P energy: -42.330 bonds (distance) P-C4' energy: -53.802 flat angles C4'-P-C4' energy: -46.968 flat angles P-C4'-P energy: -18.974 tors. eta vs tors. theta energy: -56.593 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -617.520803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.520803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.422690 (E_RNA) where: Base-Base interactions energy: -403.524 where: short stacking energy: -184.392 Base-Backbone interact. energy: 1.328 local terms energy: -216.226101 where: bonds (distance) C4'-P energy: -34.814 bonds (distance) P-C4' energy: -44.156 flat angles C4'-P-C4' energy: -49.932 flat angles P-C4'-P energy: -37.624 tors. eta vs tors. theta energy: -49.700 Dist. restrs. and SS energy: 0.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -541.489153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.489153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.824117 (E_RNA) where: Base-Base interactions energy: -347.636 where: short stacking energy: -171.817 Base-Backbone interact. energy: 1.498 local terms energy: -197.686196 where: bonds (distance) C4'-P energy: -46.464 bonds (distance) P-C4' energy: -33.482 flat angles C4'-P-C4' energy: -42.710 flat angles P-C4'-P energy: -31.657 tors. eta vs tors. theta energy: -43.374 Dist. restrs. and SS energy: 2.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -550.616622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.616622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.483237 (E_RNA) where: Base-Base interactions energy: -351.825 where: short stacking energy: -187.031 Base-Backbone interact. energy: -0.171 local terms energy: -199.487014 where: bonds (distance) C4'-P energy: -45.756 bonds (distance) P-C4' energy: -37.601 flat angles C4'-P-C4' energy: -48.077 flat angles P-C4'-P energy: -27.584 tors. eta vs tors. theta energy: -40.468 Dist. restrs. and SS energy: 0.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -470.279295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.279295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.912804 (E_RNA) where: Base-Base interactions energy: -281.760 where: short stacking energy: -150.382 Base-Backbone interact. energy: 0.173 local terms energy: -189.325181 where: bonds (distance) C4'-P energy: -38.704 bonds (distance) P-C4' energy: -44.363 flat angles C4'-P-C4' energy: -43.489 flat angles P-C4'-P energy: -30.404 tors. eta vs tors. theta energy: -32.366 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -460.312727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.312727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.909156 (E_RNA) where: Base-Base interactions energy: -267.718 where: short stacking energy: -136.192 Base-Backbone interact. energy: -0.449 local terms energy: -192.742622 where: bonds (distance) C4'-P energy: -44.890 bonds (distance) P-C4' energy: -41.199 flat angles C4'-P-C4' energy: -45.884 flat angles P-C4'-P energy: -23.830 tors. eta vs tors. theta energy: -36.939 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -430.156534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.156534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.060427 (E_RNA) where: Base-Base interactions energy: -275.470 where: short stacking energy: -131.584 Base-Backbone interact. energy: -1.479 local terms energy: -154.111510 where: bonds (distance) C4'-P energy: -32.364 bonds (distance) P-C4' energy: -32.170 flat angles C4'-P-C4' energy: -40.702 flat angles P-C4'-P energy: -19.093 tors. eta vs tors. theta energy: -29.783 Dist. restrs. and SS energy: 0.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -394.874279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.874279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.643571 (E_RNA) where: Base-Base interactions energy: -241.369 where: short stacking energy: -104.539 Base-Backbone interact. energy: -1.462 local terms energy: -152.812787 where: bonds (distance) C4'-P energy: -38.782 bonds (distance) P-C4' energy: -47.867 flat angles C4'-P-C4' energy: -31.757 flat angles P-C4'-P energy: -17.602 tors. eta vs tors. theta energy: -16.805 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -746.252268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.252268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.015974 (E_RNA) where: Base-Base interactions energy: -503.578 where: short stacking energy: -221.883 Base-Backbone interact. energy: -1.602 local terms energy: -241.835885 where: bonds (distance) C4'-P energy: -43.248 bonds (distance) P-C4' energy: -48.953 flat angles C4'-P-C4' energy: -49.409 flat angles P-C4'-P energy: -35.208 tors. eta vs tors. theta energy: -65.017 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -703.076843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.076843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.647403 (E_RNA) where: Base-Base interactions energy: -472.115 where: short stacking energy: -215.228 Base-Backbone interact. energy: -2.841 local terms energy: -228.691807 where: bonds (distance) C4'-P energy: -38.319 bonds (distance) P-C4' energy: -40.683 flat angles C4'-P-C4' energy: -51.220 flat angles P-C4'-P energy: -36.773 tors. eta vs tors. theta energy: -61.698 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -647.270403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.270403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.917274 (E_RNA) where: Base-Base interactions energy: -428.783 where: short stacking energy: -219.995 Base-Backbone interact. energy: 4.158 local terms energy: -223.293101 where: bonds (distance) C4'-P energy: -39.071 bonds (distance) P-C4' energy: -48.087 flat angles C4'-P-C4' energy: -51.439 flat angles P-C4'-P energy: -19.754 tors. eta vs tors. theta energy: -64.942 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -608.768570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.768570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.157871 (E_RNA) where: Base-Base interactions energy: -381.540 where: short stacking energy: -187.530 Base-Backbone interact. energy: -0.883 local terms energy: -228.734774 where: bonds (distance) C4'-P energy: -48.233 bonds (distance) P-C4' energy: -37.518 flat angles C4'-P-C4' energy: -46.768 flat angles P-C4'-P energy: -35.952 tors. eta vs tors. theta energy: -60.263 Dist. restrs. and SS energy: 2.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -557.647936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.647936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.335902 (E_RNA) where: Base-Base interactions energy: -348.697 where: short stacking energy: -179.568 Base-Backbone interact. energy: -0.461 local terms energy: -209.178057 where: bonds (distance) C4'-P energy: -37.813 bonds (distance) P-C4' energy: -47.172 flat angles C4'-P-C4' energy: -42.816 flat angles P-C4'-P energy: -31.557 tors. eta vs tors. theta energy: -49.819 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -508.732343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.732343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.726215 (E_RNA) where: Base-Base interactions energy: -313.008 where: short stacking energy: -159.027 Base-Backbone interact. energy: 1.575 local terms energy: -198.293608 where: bonds (distance) C4'-P energy: -47.237 bonds (distance) P-C4' energy: -45.083 flat angles C4'-P-C4' energy: -42.994 flat angles P-C4'-P energy: -21.538 tors. eta vs tors. theta energy: -41.442 Dist. restrs. and SS energy: 0.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -498.246766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.246766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.204624 (E_RNA) where: Base-Base interactions energy: -322.617 where: short stacking energy: -144.933 Base-Backbone interact. energy: -0.686 local terms energy: -175.901750 where: bonds (distance) C4'-P energy: -41.958 bonds (distance) P-C4' energy: -41.272 flat angles C4'-P-C4' energy: -40.658 flat angles P-C4'-P energy: -22.622 tors. eta vs tors. theta energy: -29.392 Dist. restrs. and SS energy: 0.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -443.469774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.469774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.724643 (E_RNA) where: Base-Base interactions energy: -268.497 where: short stacking energy: -127.758 Base-Backbone interact. energy: 2.899 local terms energy: -178.127181 where: bonds (distance) C4'-P energy: -38.826 bonds (distance) P-C4' energy: -42.117 flat angles C4'-P-C4' energy: -40.330 flat angles P-C4'-P energy: -24.572 tors. eta vs tors. theta energy: -32.281 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -443.348410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.348410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.601579 (E_RNA) where: Base-Base interactions energy: -280.233 where: short stacking energy: -122.105 Base-Backbone interact. energy: -2.779 local terms energy: -160.590113 where: bonds (distance) C4'-P energy: -36.873 bonds (distance) P-C4' energy: -41.893 flat angles C4'-P-C4' energy: -30.325 flat angles P-C4'-P energy: -25.723 tors. eta vs tors. theta energy: -25.776 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -417.282474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.282474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.426524 (E_RNA) where: Base-Base interactions energy: -261.039 where: short stacking energy: -104.252 Base-Backbone interact. energy: -0.472 local terms energy: -155.915282 where: bonds (distance) C4'-P energy: -30.965 bonds (distance) P-C4' energy: -43.909 flat angles C4'-P-C4' energy: -36.397 flat angles P-C4'-P energy: -20.813 tors. eta vs tors. theta energy: -23.832 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -743.878487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.878487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.724879 (E_RNA) where: Base-Base interactions energy: -486.202 where: short stacking energy: -217.131 Base-Backbone interact. energy: -1.459 local terms energy: -257.063929 where: bonds (distance) C4'-P energy: -53.867 bonds (distance) P-C4' energy: -49.559 flat angles C4'-P-C4' energy: -54.220 flat angles P-C4'-P energy: -33.247 tors. eta vs tors. theta energy: -66.171 Dist. restrs. and SS energy: 0.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -674.881089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.881089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.025768 (E_RNA) where: Base-Base interactions energy: -457.297 where: short stacking energy: -208.583 Base-Backbone interact. energy: -1.164 local terms energy: -216.564943 where: bonds (distance) C4'-P energy: -40.056 bonds (distance) P-C4' energy: -49.579 flat angles C4'-P-C4' energy: -45.150 flat angles P-C4'-P energy: -31.387 tors. eta vs tors. theta energy: -50.393 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -644.961963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.961963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.962942 (E_RNA) where: Base-Base interactions energy: -412.039 where: short stacking energy: -199.719 Base-Backbone interact. energy: -0.316 local terms energy: -233.608693 where: bonds (distance) C4'-P energy: -49.876 bonds (distance) P-C4' energy: -48.588 flat angles C4'-P-C4' energy: -52.655 flat angles P-C4'-P energy: -31.207 tors. eta vs tors. theta energy: -51.282 Dist. restrs. and SS energy: 1.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -605.027714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.027714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.219062 (E_RNA) where: Base-Base interactions energy: -387.453 where: short stacking energy: -179.689 Base-Backbone interact. energy: 4.163 local terms energy: -221.929730 where: bonds (distance) C4'-P energy: -43.520 bonds (distance) P-C4' energy: -47.617 flat angles C4'-P-C4' energy: -49.809 flat angles P-C4'-P energy: -31.986 tors. eta vs tors. theta energy: -48.996 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -529.269160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.269160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.460621 (E_RNA) where: Base-Base interactions energy: -337.088 where: short stacking energy: -169.931 Base-Backbone interact. energy: -0.461 local terms energy: -191.911430 where: bonds (distance) C4'-P energy: -31.719 bonds (distance) P-C4' energy: -46.124 flat angles C4'-P-C4' energy: -39.882 flat angles P-C4'-P energy: -30.494 tors. eta vs tors. theta energy: -43.694 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -528.344107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.344107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.025311 (E_RNA) where: Base-Base interactions energy: -327.441 where: short stacking energy: -153.811 Base-Backbone interact. energy: -1.094 local terms energy: -200.490856 where: bonds (distance) C4'-P energy: -43.070 bonds (distance) P-C4' energy: -44.430 flat angles C4'-P-C4' energy: -40.930 flat angles P-C4'-P energy: -21.748 tors. eta vs tors. theta energy: -50.313 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -481.923592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.923592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.414371 (E_RNA) where: Base-Base interactions energy: -295.130 where: short stacking energy: -134.501 Base-Backbone interact. energy: -1.007 local terms energy: -187.277236 where: bonds (distance) C4'-P energy: -43.431 bonds (distance) P-C4' energy: -42.852 flat angles C4'-P-C4' energy: -42.132 flat angles P-C4'-P energy: -28.292 tors. eta vs tors. theta energy: -30.571 Dist. restrs. and SS energy: 1.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -440.875380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.875380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.970242 (E_RNA) where: Base-Base interactions energy: -265.221 where: short stacking energy: -129.075 Base-Backbone interact. energy: -0.327 local terms energy: -176.422355 where: bonds (distance) C4'-P energy: -34.433 bonds (distance) P-C4' energy: -48.427 flat angles C4'-P-C4' energy: -38.700 flat angles P-C4'-P energy: -26.963 tors. eta vs tors. theta energy: -27.900 Dist. restrs. and SS energy: 1.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -445.615797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.615797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.704752 (E_RNA) where: Base-Base interactions energy: -249.002 where: short stacking energy: -116.031 Base-Backbone interact. energy: -0.687 local terms energy: -197.016255 where: bonds (distance) C4'-P energy: -49.359 bonds (distance) P-C4' energy: -45.491 flat angles C4'-P-C4' energy: -39.521 flat angles P-C4'-P energy: -38.357 tors. eta vs tors. theta energy: -24.287 Dist. restrs. and SS energy: 1.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -417.171530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.171530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.542358 (E_RNA) where: Base-Base interactions energy: -256.264 where: short stacking energy: -116.098 Base-Backbone interact. energy: -1.216 local terms energy: -160.062417 where: bonds (distance) C4'-P energy: -37.865 bonds (distance) P-C4' energy: -40.522 flat angles C4'-P-C4' energy: -30.213 flat angles P-C4'-P energy: -32.457 tors. eta vs tors. theta energy: -19.006 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -745.964507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.964507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.306406 (E_RNA) where: Base-Base interactions energy: -506.646 where: short stacking energy: -223.448 Base-Backbone interact. energy: -2.214 local terms energy: -237.447309 where: bonds (distance) C4'-P energy: -48.998 bonds (distance) P-C4' energy: -39.261 flat angles C4'-P-C4' energy: -48.293 flat angles P-C4'-P energy: -33.162 tors. eta vs tors. theta energy: -67.733 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -672.823208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.823208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.085140 (E_RNA) where: Base-Base interactions energy: -448.099 where: short stacking energy: -199.866 Base-Backbone interact. energy: 3.206 local terms energy: -228.191981 where: bonds (distance) C4'-P energy: -53.325 bonds (distance) P-C4' energy: -39.187 flat angles C4'-P-C4' energy: -42.228 flat angles P-C4'-P energy: -43.754 tors. eta vs tors. theta energy: -49.698 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -656.461064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.461064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.984497 (E_RNA) where: Base-Base interactions energy: -440.161 where: short stacking energy: -205.035 Base-Backbone interact. energy: -0.878 local terms energy: -215.944563 where: bonds (distance) C4'-P energy: -37.887 bonds (distance) P-C4' energy: -41.839 flat angles C4'-P-C4' energy: -43.439 flat angles P-C4'-P energy: -31.603 tors. eta vs tors. theta energy: -61.176 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -594.637881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.637881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.177881 (E_RNA) where: Base-Base interactions energy: -392.547 where: short stacking energy: -184.035 Base-Backbone interact. energy: -1.636 local terms energy: -200.994876 where: bonds (distance) C4'-P energy: -38.733 bonds (distance) P-C4' energy: -45.263 flat angles C4'-P-C4' energy: -48.412 flat angles P-C4'-P energy: -24.711 tors. eta vs tors. theta energy: -43.875 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -539.430537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.430537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.502629 (E_RNA) where: Base-Base interactions energy: -342.684 where: short stacking energy: -176.452 Base-Backbone interact. energy: -0.661 local terms energy: -198.157720 where: bonds (distance) C4'-P energy: -33.766 bonds (distance) P-C4' energy: -44.992 flat angles C4'-P-C4' energy: -41.953 flat angles P-C4'-P energy: -30.292 tors. eta vs tors. theta energy: -47.154 Dist. restrs. and SS energy: 2.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -497.374009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.374009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.804574 (E_RNA) where: Base-Base interactions energy: -317.944 where: short stacking energy: -145.236 Base-Backbone interact. energy: 0.136 local terms energy: -179.996428 where: bonds (distance) C4'-P energy: -34.305 bonds (distance) P-C4' energy: -42.754 flat angles C4'-P-C4' energy: -41.559 flat angles P-C4'-P energy: -24.665 tors. eta vs tors. theta energy: -36.714 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -516.491304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.491304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.238561 (E_RNA) where: Base-Base interactions energy: -303.959 where: short stacking energy: -152.668 Base-Backbone interact. energy: -1.016 local terms energy: -212.263766 where: bonds (distance) C4'-P energy: -49.155 bonds (distance) P-C4' energy: -42.539 flat angles C4'-P-C4' energy: -51.072 flat angles P-C4'-P energy: -29.799 tors. eta vs tors. theta energy: -39.698 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -468.248011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.248011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.902926 (E_RNA) where: Base-Base interactions energy: -293.323 where: short stacking energy: -132.942 Base-Backbone interact. energy: 2.289 local terms energy: -177.869111 where: bonds (distance) C4'-P energy: -33.836 bonds (distance) P-C4' energy: -41.271 flat angles C4'-P-C4' energy: -42.898 flat angles P-C4'-P energy: -27.066 tors. eta vs tors. theta energy: -32.798 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -437.397230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.397230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.674859 (E_RNA) where: Base-Base interactions energy: -261.116 where: short stacking energy: -121.447 Base-Backbone interact. energy: -0.297 local terms energy: -176.261334 where: bonds (distance) C4'-P energy: -44.367 bonds (distance) P-C4' energy: -43.361 flat angles C4'-P-C4' energy: -38.379 flat angles P-C4'-P energy: -29.736 tors. eta vs tors. theta energy: -20.418 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -407.800897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.800897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.174503 (E_RNA) where: Base-Base interactions energy: -261.941 where: short stacking energy: -108.296 Base-Backbone interact. energy: -0.774 local terms energy: -145.459348 where: bonds (distance) C4'-P energy: -38.828 bonds (distance) P-C4' energy: -41.143 flat angles C4'-P-C4' energy: -26.748 flat angles P-C4'-P energy: -25.649 tors. eta vs tors. theta energy: -13.092 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -739.859513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.859513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.161550 (E_RNA) where: Base-Base interactions energy: -489.572 where: short stacking energy: -220.052 Base-Backbone interact. energy: 1.154 local terms energy: -251.742688 where: bonds (distance) C4'-P energy: -46.079 bonds (distance) P-C4' energy: -46.228 flat angles C4'-P-C4' energy: -55.909 flat angles P-C4'-P energy: -31.134 tors. eta vs tors. theta energy: -72.393 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -704.371415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.371415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.372385 (E_RNA) where: Base-Base interactions energy: -455.226 where: short stacking energy: -210.200 Base-Backbone interact. energy: -0.629 local terms energy: -249.517540 where: bonds (distance) C4'-P energy: -48.516 bonds (distance) P-C4' energy: -54.442 flat angles C4'-P-C4' energy: -50.452 flat angles P-C4'-P energy: -33.499 tors. eta vs tors. theta energy: -62.609 Dist. restrs. and SS energy: 1.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -628.859545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.859545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.084213 (E_RNA) where: Base-Base interactions energy: -408.449 where: short stacking energy: -175.628 Base-Backbone interact. energy: -1.045 local terms energy: -219.590036 where: bonds (distance) C4'-P energy: -43.079 bonds (distance) P-C4' energy: -44.301 flat angles C4'-P-C4' energy: -40.707 flat angles P-C4'-P energy: -37.390 tors. eta vs tors. theta energy: -54.114 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -589.754411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.754411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.258142 (E_RNA) where: Base-Base interactions energy: -389.135 where: short stacking energy: -187.317 Base-Backbone interact. energy: 0.196 local terms energy: -201.318839 where: bonds (distance) C4'-P energy: -37.268 bonds (distance) P-C4' energy: -42.214 flat angles C4'-P-C4' energy: -47.482 flat angles P-C4'-P energy: -29.267 tors. eta vs tors. theta energy: -45.088 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -559.631753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.631753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.111845 (E_RNA) where: Base-Base interactions energy: -335.527 where: short stacking energy: -168.035 Base-Backbone interact. energy: 0.371 local terms energy: -224.955840 where: bonds (distance) C4'-P energy: -46.938 bonds (distance) P-C4' energy: -52.017 flat angles C4'-P-C4' energy: -50.466 flat angles P-C4'-P energy: -27.593 tors. eta vs tors. theta energy: -47.941 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -483.117689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.117689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.727019 (E_RNA) where: Base-Base interactions energy: -302.380 where: short stacking energy: -151.958 Base-Backbone interact. energy: -0.818 local terms energy: -181.529174 where: bonds (distance) C4'-P energy: -35.119 bonds (distance) P-C4' energy: -54.500 flat angles C4'-P-C4' energy: -34.864 flat angles P-C4'-P energy: -25.429 tors. eta vs tors. theta energy: -31.616 Dist. restrs. and SS energy: 1.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -473.633018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.633018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.172824 (E_RNA) where: Base-Base interactions energy: -293.634 where: short stacking energy: -144.091 Base-Backbone interact. energy: -0.294 local terms energy: -180.244581 where: bonds (distance) C4'-P energy: -27.673 bonds (distance) P-C4' energy: -38.520 flat angles C4'-P-C4' energy: -39.988 flat angles P-C4'-P energy: -32.957 tors. eta vs tors. theta energy: -41.106 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -488.996990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.996990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.335956 (E_RNA) where: Base-Base interactions energy: -293.294 where: short stacking energy: -131.545 Base-Backbone interact. energy: -0.451 local terms energy: -195.590715 where: bonds (distance) C4'-P energy: -39.194 bonds (distance) P-C4' energy: -39.711 flat angles C4'-P-C4' energy: -44.099 flat angles P-C4'-P energy: -34.420 tors. eta vs tors. theta energy: -38.166 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -448.488398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.488398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.810257 (E_RNA) where: Base-Base interactions energy: -278.213 where: short stacking energy: -127.620 Base-Backbone interact. energy: -0.652 local terms energy: -169.944898 where: bonds (distance) C4'-P energy: -42.325 bonds (distance) P-C4' energy: -36.002 flat angles C4'-P-C4' energy: -38.783 flat angles P-C4'-P energy: -29.335 tors. eta vs tors. theta energy: -23.500 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -429.082163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.082163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.599281 (E_RNA) where: Base-Base interactions energy: -270.747 where: short stacking energy: -126.258 Base-Backbone interact. energy: -0.646 local terms energy: -158.206266 where: bonds (distance) C4'-P energy: -40.479 bonds (distance) P-C4' energy: -34.695 flat angles C4'-P-C4' energy: -38.865 flat angles P-C4'-P energy: -18.882 tors. eta vs tors. theta energy: -25.285 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -738.535107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.535107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.807774 (E_RNA) where: Base-Base interactions energy: -502.540 where: short stacking energy: -218.602 Base-Backbone interact. energy: -3.777 local terms energy: -232.491166 where: bonds (distance) C4'-P energy: -47.284 bonds (distance) P-C4' energy: -41.725 flat angles C4'-P-C4' energy: -49.342 flat angles P-C4'-P energy: -28.974 tors. eta vs tors. theta energy: -65.166 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -699.007323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.007323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.783840 (E_RNA) where: Base-Base interactions energy: -471.668 where: short stacking energy: -205.937 Base-Backbone interact. energy: -0.210 local terms energy: -227.906639 where: bonds (distance) C4'-P energy: -39.850 bonds (distance) P-C4' energy: -44.776 flat angles C4'-P-C4' energy: -47.092 flat angles P-C4'-P energy: -37.392 tors. eta vs tors. theta energy: -58.797 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -656.412089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.412089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.098244 (E_RNA) where: Base-Base interactions energy: -440.226 where: short stacking energy: -213.197 Base-Backbone interact. energy: -1.217 local terms energy: -215.654721 where: bonds (distance) C4'-P energy: -43.166 bonds (distance) P-C4' energy: -38.771 flat angles C4'-P-C4' energy: -46.404 flat angles P-C4'-P energy: -27.669 tors. eta vs tors. theta energy: -59.646 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -606.829979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.829979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.145897 (E_RNA) where: Base-Base interactions energy: -398.295 where: short stacking energy: -180.946 Base-Backbone interact. energy: -0.576 local terms energy: -208.274580 where: bonds (distance) C4'-P energy: -45.280 bonds (distance) P-C4' energy: -46.664 flat angles C4'-P-C4' energy: -43.720 flat angles P-C4'-P energy: -26.116 tors. eta vs tors. theta energy: -46.495 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -559.001011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.001011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.198682 (E_RNA) where: Base-Base interactions energy: -338.464 where: short stacking energy: -149.961 Base-Backbone interact. energy: -0.025 local terms energy: -220.709623 where: bonds (distance) C4'-P energy: -47.465 bonds (distance) P-C4' energy: -46.896 flat angles C4'-P-C4' energy: -44.410 flat angles P-C4'-P energy: -36.912 tors. eta vs tors. theta energy: -45.027 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -512.636626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.636626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.230931 (E_RNA) where: Base-Base interactions energy: -320.432 where: short stacking energy: -152.236 Base-Backbone interact. energy: -1.814 local terms energy: -190.985733 where: bonds (distance) C4'-P energy: -35.437 bonds (distance) P-C4' energy: -50.955 flat angles C4'-P-C4' energy: -43.678 flat angles P-C4'-P energy: -28.824 tors. eta vs tors. theta energy: -32.091 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -494.941919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.941919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.607263 (E_RNA) where: Base-Base interactions energy: -307.134 where: short stacking energy: -134.350 Base-Backbone interact. energy: -0.200 local terms energy: -190.272664 where: bonds (distance) C4'-P energy: -44.297 bonds (distance) P-C4' energy: -39.431 flat angles C4'-P-C4' energy: -45.429 flat angles P-C4'-P energy: -23.957 tors. eta vs tors. theta energy: -37.159 Dist. restrs. and SS energy: 2.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -477.767588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.767588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.471598 (E_RNA) where: Base-Base interactions energy: -276.995 where: short stacking energy: -134.918 Base-Backbone interact. energy: -2.198 local terms energy: -199.279134 where: bonds (distance) C4'-P energy: -42.837 bonds (distance) P-C4' energy: -49.507 flat angles C4'-P-C4' energy: -44.097 flat angles P-C4'-P energy: -28.874 tors. eta vs tors. theta energy: -33.964 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -457.337084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.337084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.596826 (E_RNA) where: Base-Base interactions energy: -280.474 where: short stacking energy: -123.398 Base-Backbone interact. energy: -0.244 local terms energy: -176.879174 where: bonds (distance) C4'-P energy: -45.250 bonds (distance) P-C4' energy: -42.762 flat angles C4'-P-C4' energy: -47.351 flat angles P-C4'-P energy: -20.591 tors. eta vs tors. theta energy: -20.925 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -419.129018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.129018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.775795 (E_RNA) where: Base-Base interactions energy: -263.100 where: short stacking energy: -109.519 Base-Backbone interact. energy: -1.292 local terms energy: -155.384458 where: bonds (distance) C4'-P energy: -33.565 bonds (distance) P-C4' energy: -42.029 flat angles C4'-P-C4' energy: -46.201 flat angles P-C4'-P energy: -18.018 tors. eta vs tors. theta energy: -15.571 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -709.737397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.737397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.042378 (E_RNA) where: Base-Base interactions energy: -468.531 where: short stacking energy: -222.233 Base-Backbone interact. energy: -2.097 local terms energy: -239.414317 where: bonds (distance) C4'-P energy: -46.042 bonds (distance) P-C4' energy: -48.951 flat angles C4'-P-C4' energy: -53.079 flat angles P-C4'-P energy: -31.617 tors. eta vs tors. theta energy: -59.726 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -730.249189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.249189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.952937 (E_RNA) where: Base-Base interactions energy: -473.153 where: short stacking energy: -215.436 Base-Backbone interact. energy: 0.016 local terms energy: -257.816125 where: bonds (distance) C4'-P energy: -45.423 bonds (distance) P-C4' energy: -46.304 flat angles C4'-P-C4' energy: -56.415 flat angles P-C4'-P energy: -34.963 tors. eta vs tors. theta energy: -74.711 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -638.931423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.931423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.375503 (E_RNA) where: Base-Base interactions energy: -416.791 where: short stacking energy: -199.702 Base-Backbone interact. energy: -0.241 local terms energy: -222.344373 where: bonds (distance) C4'-P energy: -39.704 bonds (distance) P-C4' energy: -41.522 flat angles C4'-P-C4' energy: -45.425 flat angles P-C4'-P energy: -33.558 tors. eta vs tors. theta energy: -62.135 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -574.709938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.709938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.130363 (E_RNA) where: Base-Base interactions energy: -379.756 where: short stacking energy: -175.975 Base-Backbone interact. energy: -0.201 local terms energy: -195.173471 where: bonds (distance) C4'-P energy: -39.998 bonds (distance) P-C4' energy: -37.194 flat angles C4'-P-C4' energy: -50.264 flat angles P-C4'-P energy: -30.196 tors. eta vs tors. theta energy: -37.521 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -537.717802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.717802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.675357 (E_RNA) where: Base-Base interactions energy: -317.631 where: short stacking energy: -166.410 Base-Backbone interact. energy: -0.502 local terms energy: -220.541650 where: bonds (distance) C4'-P energy: -46.376 bonds (distance) P-C4' energy: -50.345 flat angles C4'-P-C4' energy: -44.092 flat angles P-C4'-P energy: -34.712 tors. eta vs tors. theta energy: -45.017 Dist. restrs. and SS energy: 0.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -523.312137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.312137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.420760 (E_RNA) where: Base-Base interactions energy: -326.298 where: short stacking energy: -161.590 Base-Backbone interact. energy: 0.921 local terms energy: -198.044383 where: bonds (distance) C4'-P energy: -47.582 bonds (distance) P-C4' energy: -39.884 flat angles C4'-P-C4' energy: -47.344 flat angles P-C4'-P energy: -26.969 tors. eta vs tors. theta energy: -36.266 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -504.738136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.738136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.857263 (E_RNA) where: Base-Base interactions energy: -305.361 where: short stacking energy: -136.852 Base-Backbone interact. energy: -0.650 local terms energy: -198.846754 where: bonds (distance) C4'-P energy: -42.337 bonds (distance) P-C4' energy: -44.578 flat angles C4'-P-C4' energy: -48.899 flat angles P-C4'-P energy: -24.156 tors. eta vs tors. theta energy: -38.877 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -439.377543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.377543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.276121 (E_RNA) where: Base-Base interactions energy: -279.579 where: short stacking energy: -124.553 Base-Backbone interact. energy: 0.897 local terms energy: -161.594647 where: bonds (distance) C4'-P energy: -41.741 bonds (distance) P-C4' energy: -42.402 flat angles C4'-P-C4' energy: -42.074 flat angles P-C4'-P energy: -8.105 tors. eta vs tors. theta energy: -27.273 Dist. restrs. and SS energy: 0.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -479.063003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.063003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.761074 (E_RNA) where: Base-Base interactions energy: -304.498 where: short stacking energy: -140.650 Base-Backbone interact. energy: -0.218 local terms energy: -175.045625 where: bonds (distance) C4'-P energy: -36.621 bonds (distance) P-C4' energy: -36.780 flat angles C4'-P-C4' energy: -42.455 flat angles P-C4'-P energy: -22.317 tors. eta vs tors. theta energy: -36.873 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -420.754226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.754226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.655424 (E_RNA) where: Base-Base interactions energy: -247.076 where: short stacking energy: -118.509 Base-Backbone interact. energy: -0.517 local terms energy: -174.062282 where: bonds (distance) C4'-P energy: -45.685 bonds (distance) P-C4' energy: -38.290 flat angles C4'-P-C4' energy: -45.914 flat angles P-C4'-P energy: -21.186 tors. eta vs tors. theta energy: -22.987 Dist. restrs. and SS energy: 0.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -690.224576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.224576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.372040 (E_RNA) where: Base-Base interactions energy: -458.372 where: short stacking energy: -216.777 Base-Backbone interact. energy: -0.548 local terms energy: -231.451439 where: bonds (distance) C4'-P energy: -32.725 bonds (distance) P-C4' energy: -46.500 flat angles C4'-P-C4' energy: -46.620 flat angles P-C4'-P energy: -40.711 tors. eta vs tors. theta energy: -64.896 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -700.766909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.766909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.335336 (E_RNA) where: Base-Base interactions energy: -461.643 where: short stacking energy: -193.160 Base-Backbone interact. energy: -1.453 local terms energy: -238.239313 where: bonds (distance) C4'-P energy: -50.961 bonds (distance) P-C4' energy: -45.683 flat angles C4'-P-C4' energy: -50.029 flat angles P-C4'-P energy: -27.136 tors. eta vs tors. theta energy: -64.430 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -640.020979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.020979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.173494 (E_RNA) where: Base-Base interactions energy: -410.097 where: short stacking energy: -198.794 Base-Backbone interact. energy: -1.441 local terms energy: -228.635600 where: bonds (distance) C4'-P energy: -44.360 bonds (distance) P-C4' energy: -44.683 flat angles C4'-P-C4' energy: -52.273 flat angles P-C4'-P energy: -29.510 tors. eta vs tors. theta energy: -57.810 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -598.359872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.359872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.625801 (E_RNA) where: Base-Base interactions energy: -391.629 where: short stacking energy: -185.599 Base-Backbone interact. energy: 0.494 local terms energy: -207.490716 where: bonds (distance) C4'-P energy: -41.625 bonds (distance) P-C4' energy: -52.109 flat angles C4'-P-C4' energy: -34.134 flat angles P-C4'-P energy: -31.835 tors. eta vs tors. theta energy: -47.787 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -531.704229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.704229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.973578 (E_RNA) where: Base-Base interactions energy: -329.019 where: short stacking energy: -158.138 Base-Backbone interact. energy: -0.493 local terms energy: -202.462375 where: bonds (distance) C4'-P energy: -47.547 bonds (distance) P-C4' energy: -44.519 flat angles C4'-P-C4' energy: -34.752 flat angles P-C4'-P energy: -36.114 tors. eta vs tors. theta energy: -39.530 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -522.133337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.133337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.286906 (E_RNA) where: Base-Base interactions energy: -315.912 where: short stacking energy: -156.039 Base-Backbone interact. energy: -0.848 local terms energy: -205.526539 where: bonds (distance) C4'-P energy: -38.309 bonds (distance) P-C4' energy: -43.133 flat angles C4'-P-C4' energy: -46.947 flat angles P-C4'-P energy: -28.873 tors. eta vs tors. theta energy: -48.264 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -497.299553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.299553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.472070 (E_RNA) where: Base-Base interactions energy: -295.522 where: short stacking energy: -147.838 Base-Backbone interact. energy: -1.383 local terms energy: -200.567350 where: bonds (distance) C4'-P energy: -40.707 bonds (distance) P-C4' energy: -43.089 flat angles C4'-P-C4' energy: -43.703 flat angles P-C4'-P energy: -27.579 tors. eta vs tors. theta energy: -45.489 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -442.498308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.498308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.101683 (E_RNA) where: Base-Base interactions energy: -267.158 where: short stacking energy: -131.015 Base-Backbone interact. energy: 0.626 local terms energy: -176.569828 where: bonds (distance) C4'-P energy: -35.739 bonds (distance) P-C4' energy: -46.018 flat angles C4'-P-C4' energy: -41.749 flat angles P-C4'-P energy: -27.901 tors. eta vs tors. theta energy: -25.164 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -450.149709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.149709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.349864 (E_RNA) where: Base-Base interactions energy: -269.567 where: short stacking energy: -138.957 Base-Backbone interact. energy: -0.236 local terms energy: -180.546601 where: bonds (distance) C4'-P energy: -41.533 bonds (distance) P-C4' energy: -49.006 flat angles C4'-P-C4' energy: -46.639 flat angles P-C4'-P energy: -19.399 tors. eta vs tors. theta energy: -23.969 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -422.702549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.702549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.915062 (E_RNA) where: Base-Base interactions energy: -259.316 where: short stacking energy: -105.196 Base-Backbone interact. energy: -0.365 local terms energy: -163.234017 where: bonds (distance) C4'-P energy: -31.605 bonds (distance) P-C4' energy: -38.222 flat angles C4'-P-C4' energy: -42.131 flat angles P-C4'-P energy: -21.447 tors. eta vs tors. theta energy: -29.830 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -753.391542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.391542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.532081 (E_RNA) where: Base-Base interactions energy: -507.877 where: short stacking energy: -223.664 Base-Backbone interact. energy: -1.839 local terms energy: -243.815536 where: bonds (distance) C4'-P energy: -46.320 bonds (distance) P-C4' energy: -38.393 flat angles C4'-P-C4' energy: -49.905 flat angles P-C4'-P energy: -38.942 tors. eta vs tors. theta energy: -70.255 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -695.800307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.800307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.900062 (E_RNA) where: Base-Base interactions energy: -453.676 where: short stacking energy: -210.083 Base-Backbone interact. energy: -1.317 local terms energy: -240.907430 where: bonds (distance) C4'-P energy: -47.180 bonds (distance) P-C4' energy: -46.437 flat angles C4'-P-C4' energy: -53.305 flat angles P-C4'-P energy: -32.032 tors. eta vs tors. theta energy: -61.954 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -653.398900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.398900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.049669 (E_RNA) where: Base-Base interactions energy: -421.160 where: short stacking energy: -198.414 Base-Backbone interact. energy: -0.320 local terms energy: -232.569338 where: bonds (distance) C4'-P energy: -47.437 bonds (distance) P-C4' energy: -46.323 flat angles C4'-P-C4' energy: -49.978 flat angles P-C4'-P energy: -28.515 tors. eta vs tors. theta energy: -60.316 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -654.741668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.741668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.383296 (E_RNA) where: Base-Base interactions energy: -420.207 where: short stacking energy: -215.611 Base-Backbone interact. energy: -0.557 local terms energy: -234.619022 where: bonds (distance) C4'-P energy: -39.084 bonds (distance) P-C4' energy: -44.466 flat angles C4'-P-C4' energy: -47.627 flat angles P-C4'-P energy: -34.831 tors. eta vs tors. theta energy: -68.612 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -512.362061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.362061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.824942 (E_RNA) where: Base-Base interactions energy: -319.541 where: short stacking energy: -160.627 Base-Backbone interact. energy: -0.146 local terms energy: -193.137799 where: bonds (distance) C4'-P energy: -43.441 bonds (distance) P-C4' energy: -40.040 flat angles C4'-P-C4' energy: -39.442 flat angles P-C4'-P energy: -30.999 tors. eta vs tors. theta energy: -39.216 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -507.166599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.166599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.205234 (E_RNA) where: Base-Base interactions energy: -325.468 where: short stacking energy: -150.677 Base-Backbone interact. energy: 2.485 local terms energy: -184.222215 where: bonds (distance) C4'-P energy: -36.140 bonds (distance) P-C4' energy: -47.205 flat angles C4'-P-C4' energy: -47.249 flat angles P-C4'-P energy: -19.151 tors. eta vs tors. theta energy: -34.476 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -482.078470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.078470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.627242 (E_RNA) where: Base-Base interactions energy: -318.053 where: short stacking energy: -149.277 Base-Backbone interact. energy: 0.061 local terms energy: -165.635356 where: bonds (distance) C4'-P energy: -25.855 bonds (distance) P-C4' energy: -48.108 flat angles C4'-P-C4' energy: -34.841 flat angles P-C4'-P energy: -23.730 tors. eta vs tors. theta energy: -33.101 Dist. restrs. and SS energy: 1.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -454.529065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.529065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.987426 (E_RNA) where: Base-Base interactions energy: -271.489 where: short stacking energy: -123.769 Base-Backbone interact. energy: -2.114 local terms energy: -181.384216 where: bonds (distance) C4'-P energy: -31.931 bonds (distance) P-C4' energy: -37.760 flat angles C4'-P-C4' energy: -53.142 flat angles P-C4'-P energy: -27.761 tors. eta vs tors. theta energy: -30.790 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -445.942250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.942250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.421588 (E_RNA) where: Base-Base interactions energy: -278.919 where: short stacking energy: -122.720 Base-Backbone interact. energy: -0.763 local terms energy: -166.739600 where: bonds (distance) C4'-P energy: -41.016 bonds (distance) P-C4' energy: -36.718 flat angles C4'-P-C4' energy: -36.027 flat angles P-C4'-P energy: -23.399 tors. eta vs tors. theta energy: -29.579 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -425.181474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.181474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.070149 (E_RNA) where: Base-Base interactions energy: -264.505 where: short stacking energy: -114.583 Base-Backbone interact. energy: 1.454 local terms energy: -163.019495 where: bonds (distance) C4'-P energy: -33.051 bonds (distance) P-C4' energy: -40.362 flat angles C4'-P-C4' energy: -45.651 flat angles P-C4'-P energy: -22.175 tors. eta vs tors. theta energy: -21.780 Dist. restrs. and SS energy: 0.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -743.503633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.503633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.792171 (E_RNA) where: Base-Base interactions energy: -493.419 where: short stacking energy: -229.466 Base-Backbone interact. energy: -0.203 local terms energy: -250.169686 where: bonds (distance) C4'-P energy: -43.787 bonds (distance) P-C4' energy: -49.488 flat angles C4'-P-C4' energy: -45.603 flat angles P-C4'-P energy: -35.533 tors. eta vs tors. theta energy: -75.759 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -656.829868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.829868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.231201 (E_RNA) where: Base-Base interactions energy: -436.333 where: short stacking energy: -211.201 Base-Backbone interact. energy: -0.125 local terms energy: -221.773846 where: bonds (distance) C4'-P energy: -35.783 bonds (distance) P-C4' energy: -41.195 flat angles C4'-P-C4' energy: -52.022 flat angles P-C4'-P energy: -33.993 tors. eta vs tors. theta energy: -58.781 Dist. restrs. and SS energy: 1.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -670.457950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.457950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.780524 (E_RNA) where: Base-Base interactions energy: -445.682 where: short stacking energy: -189.687 Base-Backbone interact. energy: 0.200 local terms energy: -225.298200 where: bonds (distance) C4'-P energy: -44.547 bonds (distance) P-C4' energy: -40.086 flat angles C4'-P-C4' energy: -44.244 flat angles P-C4'-P energy: -40.055 tors. eta vs tors. theta energy: -56.366 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -613.064240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.064240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.510785 (E_RNA) where: Base-Base interactions energy: -407.348 where: short stacking energy: -194.147 Base-Backbone interact. energy: -0.763 local terms energy: -205.400431 where: bonds (distance) C4'-P energy: -32.337 bonds (distance) P-C4' energy: -43.426 flat angles C4'-P-C4' energy: -49.128 flat angles P-C4'-P energy: -32.519 tors. eta vs tors. theta energy: -47.991 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -567.740380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.740380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.040146 (E_RNA) where: Base-Base interactions energy: -355.536 where: short stacking energy: -178.487 Base-Backbone interact. energy: -0.268 local terms energy: -212.236932 where: bonds (distance) C4'-P energy: -38.911 bonds (distance) P-C4' energy: -42.507 flat angles C4'-P-C4' energy: -47.052 flat angles P-C4'-P energy: -34.374 tors. eta vs tors. theta energy: -49.392 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -510.908389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.908389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.346232 (E_RNA) where: Base-Base interactions energy: -308.011 where: short stacking energy: -145.026 Base-Backbone interact. energy: -1.201 local terms energy: -202.134132 where: bonds (distance) C4'-P energy: -49.878 bonds (distance) P-C4' energy: -41.779 flat angles C4'-P-C4' energy: -41.760 flat angles P-C4'-P energy: -37.391 tors. eta vs tors. theta energy: -31.327 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -533.162845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.162845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.298327 (E_RNA) where: Base-Base interactions energy: -331.823 where: short stacking energy: -168.408 Base-Backbone interact. energy: -0.944 local terms energy: -201.531610 where: bonds (distance) C4'-P energy: -36.459 bonds (distance) P-C4' energy: -40.988 flat angles C4'-P-C4' energy: -41.638 flat angles P-C4'-P energy: -33.689 tors. eta vs tors. theta energy: -48.758 Dist. restrs. and SS energy: 1.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -452.335865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.335865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.981084 (E_RNA) where: Base-Base interactions energy: -272.200 where: short stacking energy: -133.575 Base-Backbone interact. energy: -0.679 local terms energy: -180.102486 where: bonds (distance) C4'-P energy: -38.490 bonds (distance) P-C4' energy: -44.127 flat angles C4'-P-C4' energy: -46.071 flat angles P-C4'-P energy: -26.143 tors. eta vs tors. theta energy: -25.273 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -443.724007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.724007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.094125 (E_RNA) where: Base-Base interactions energy: -281.666 where: short stacking energy: -137.505 Base-Backbone interact. energy: -0.676 local terms energy: -161.752511 where: bonds (distance) C4'-P energy: -32.523 bonds (distance) P-C4' energy: -35.674 flat angles C4'-P-C4' energy: -41.877 flat angles P-C4'-P energy: -24.142 tors. eta vs tors. theta energy: -27.536 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -420.368878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.368878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.558243 (E_RNA) where: Base-Base interactions energy: -249.586 where: short stacking energy: -129.300 Base-Backbone interact. energy: 2.946 local terms energy: -173.918841 where: bonds (distance) C4'-P energy: -39.498 bonds (distance) P-C4' energy: -42.692 flat angles C4'-P-C4' energy: -36.368 flat angles P-C4'-P energy: -23.073 tors. eta vs tors. theta energy: -32.287 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -740.349162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.349162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.827481 (E_RNA) where: Base-Base interactions energy: -489.313 where: short stacking energy: -220.153 Base-Backbone interact. energy: -0.884 local terms energy: -250.631121 where: bonds (distance) C4'-P energy: -45.986 bonds (distance) P-C4' energy: -45.693 flat angles C4'-P-C4' energy: -51.844 flat angles P-C4'-P energy: -34.692 tors. eta vs tors. theta energy: -72.416 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -638.195294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.195294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.721942 (E_RNA) where: Base-Base interactions energy: -406.932 where: short stacking energy: -203.202 Base-Backbone interact. energy: -0.326 local terms energy: -231.463502 where: bonds (distance) C4'-P energy: -41.262 bonds (distance) P-C4' energy: -51.470 flat angles C4'-P-C4' energy: -39.917 flat angles P-C4'-P energy: -38.525 tors. eta vs tors. theta energy: -60.289 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -666.153075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.153075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.182176 (E_RNA) where: Base-Base interactions energy: -425.253 where: short stacking energy: -203.254 Base-Backbone interact. energy: -1.380 local terms energy: -239.548851 where: bonds (distance) C4'-P energy: -45.149 bonds (distance) P-C4' energy: -42.659 flat angles C4'-P-C4' energy: -57.310 flat angles P-C4'-P energy: -37.122 tors. eta vs tors. theta energy: -57.308 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -625.209488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.209488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.258577 (E_RNA) where: Base-Base interactions energy: -410.989 where: short stacking energy: -184.453 Base-Backbone interact. energy: -0.649 local terms energy: -215.620258 where: bonds (distance) C4'-P energy: -36.408 bonds (distance) P-C4' energy: -42.597 flat angles C4'-P-C4' energy: -50.846 flat angles P-C4'-P energy: -35.003 tors. eta vs tors. theta energy: -50.766 Dist. restrs. and SS energy: 2.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -535.387264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.387264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.649527 (E_RNA) where: Base-Base interactions energy: -313.427 where: short stacking energy: -149.998 Base-Backbone interact. energy: -1.894 local terms energy: -220.329038 where: bonds (distance) C4'-P energy: -46.955 bonds (distance) P-C4' energy: -40.282 flat angles C4'-P-C4' energy: -49.776 flat angles P-C4'-P energy: -36.422 tors. eta vs tors. theta energy: -46.894 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -546.283176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.283176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.380240 (E_RNA) where: Base-Base interactions energy: -356.096 where: short stacking energy: -181.516 Base-Backbone interact. energy: 0.099 local terms energy: -190.383088 where: bonds (distance) C4'-P energy: -28.502 bonds (distance) P-C4' energy: -42.645 flat angles C4'-P-C4' energy: -42.931 flat angles P-C4'-P energy: -22.480 tors. eta vs tors. theta energy: -53.825 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -473.916600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.916600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.599298 (E_RNA) where: Base-Base interactions energy: -289.440 where: short stacking energy: -134.287 Base-Backbone interact. energy: 0.060 local terms energy: -186.219553 where: bonds (distance) C4'-P energy: -44.779 bonds (distance) P-C4' energy: -49.534 flat angles C4'-P-C4' energy: -45.862 flat angles P-C4'-P energy: -22.778 tors. eta vs tors. theta energy: -23.266 Dist. restrs. and SS energy: 1.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -461.132351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.132351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.352304 (E_RNA) where: Base-Base interactions energy: -287.135 where: short stacking energy: -123.125 Base-Backbone interact. energy: 0.404 local terms energy: -174.621565 where: bonds (distance) C4'-P energy: -38.414 bonds (distance) P-C4' energy: -49.945 flat angles C4'-P-C4' energy: -44.094 flat angles P-C4'-P energy: -25.741 tors. eta vs tors. theta energy: -16.428 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -443.109184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.109184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.926880 (E_RNA) where: Base-Base interactions energy: -272.201 where: short stacking energy: -127.293 Base-Backbone interact. energy: 0.276 local terms energy: -172.001900 where: bonds (distance) C4'-P energy: -45.129 bonds (distance) P-C4' energy: -37.612 flat angles C4'-P-C4' energy: -42.652 flat angles P-C4'-P energy: -18.566 tors. eta vs tors. theta energy: -28.043 Dist. restrs. and SS energy: 0.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -442.376013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.376013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.733468 (E_RNA) where: Base-Base interactions energy: -280.274 where: short stacking energy: -129.703 Base-Backbone interact. energy: -0.577 local terms energy: -161.882297 where: bonds (distance) C4'-P energy: -42.344 bonds (distance) P-C4' energy: -41.977 flat angles C4'-P-C4' energy: -24.835 flat angles P-C4'-P energy: -24.984 tors. eta vs tors. theta energy: -27.743 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -741.074859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.074859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.759863 (E_RNA) where: Base-Base interactions energy: -495.080 where: short stacking energy: -221.090 Base-Backbone interact. energy: -1.340 local terms energy: -246.339460 where: bonds (distance) C4'-P energy: -45.180 bonds (distance) P-C4' energy: -41.837 flat angles C4'-P-C4' energy: -55.464 flat angles P-C4'-P energy: -36.054 tors. eta vs tors. theta energy: -67.805 Dist. restrs. and SS energy: 1.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -658.935923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.935923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.110866 (E_RNA) where: Base-Base interactions energy: -425.681 where: short stacking energy: -202.377 Base-Backbone interact. energy: -2.259 local terms energy: -231.171021 where: bonds (distance) C4'-P energy: -46.803 bonds (distance) P-C4' energy: -48.649 flat angles C4'-P-C4' energy: -49.942 flat angles P-C4'-P energy: -29.003 tors. eta vs tors. theta energy: -56.775 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -623.991348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.991348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.201328 (E_RNA) where: Base-Base interactions energy: -397.330 where: short stacking energy: -193.818 Base-Backbone interact. energy: -0.569 local terms energy: -226.302617 where: bonds (distance) C4'-P energy: -45.695 bonds (distance) P-C4' energy: -43.205 flat angles C4'-P-C4' energy: -43.841 flat angles P-C4'-P energy: -39.379 tors. eta vs tors. theta energy: -54.182 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -592.438085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.438085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.660264 (E_RNA) where: Base-Base interactions energy: -382.520 where: short stacking energy: -175.927 Base-Backbone interact. energy: -0.508 local terms energy: -209.631478 where: bonds (distance) C4'-P energy: -41.159 bonds (distance) P-C4' energy: -41.580 flat angles C4'-P-C4' energy: -46.187 flat angles P-C4'-P energy: -30.170 tors. eta vs tors. theta energy: -50.535 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -552.378785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.378785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.516919 (E_RNA) where: Base-Base interactions energy: -347.198 where: short stacking energy: -176.760 Base-Backbone interact. energy: -0.264 local terms energy: -205.054838 where: bonds (distance) C4'-P energy: -40.266 bonds (distance) P-C4' energy: -41.059 flat angles C4'-P-C4' energy: -44.637 flat angles P-C4'-P energy: -34.968 tors. eta vs tors. theta energy: -44.125 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -508.353747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.353747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.745924 (E_RNA) where: Base-Base interactions energy: -320.010 where: short stacking energy: -151.309 Base-Backbone interact. energy: -0.638 local terms energy: -188.097971 where: bonds (distance) C4'-P energy: -36.935 bonds (distance) P-C4' energy: -38.257 flat angles C4'-P-C4' energy: -39.740 flat angles P-C4'-P energy: -34.472 tors. eta vs tors. theta energy: -38.694 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -511.543687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.543687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.140407 (E_RNA) where: Base-Base interactions energy: -313.824 where: short stacking energy: -147.943 Base-Backbone interact. energy: -0.925 local terms energy: -197.390586 where: bonds (distance) C4'-P energy: -46.395 bonds (distance) P-C4' energy: -41.675 flat angles C4'-P-C4' energy: -38.077 flat angles P-C4'-P energy: -29.280 tors. eta vs tors. theta energy: -41.963 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -448.950087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.950087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.144585 (E_RNA) where: Base-Base interactions energy: -263.928 where: short stacking energy: -120.475 Base-Backbone interact. energy: -1.513 local terms energy: -183.703372 where: bonds (distance) C4'-P energy: -41.601 bonds (distance) P-C4' energy: -39.077 flat angles C4'-P-C4' energy: -45.070 flat angles P-C4'-P energy: -28.146 tors. eta vs tors. theta energy: -29.810 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -457.541145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.541145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.961269 (E_RNA) where: Base-Base interactions energy: -288.848 where: short stacking energy: -128.354 Base-Backbone interact. energy: 4.798 local terms energy: -173.911239 where: bonds (distance) C4'-P energy: -44.327 bonds (distance) P-C4' energy: -39.093 flat angles C4'-P-C4' energy: -43.849 flat angles P-C4'-P energy: -27.193 tors. eta vs tors. theta energy: -19.450 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -417.190211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.190211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.945670 (E_RNA) where: Base-Base interactions energy: -256.875 where: short stacking energy: -119.793 Base-Backbone interact. energy: -0.004 local terms energy: -161.067126 where: bonds (distance) C4'-P energy: -37.519 bonds (distance) P-C4' energy: -42.499 flat angles C4'-P-C4' energy: -38.100 flat angles P-C4'-P energy: -18.568 tors. eta vs tors. theta energy: -24.381 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -740.459890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.459890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.674179 (E_RNA) where: Base-Base interactions energy: -499.150 where: short stacking energy: -209.415 Base-Backbone interact. energy: -1.068 local terms energy: -241.456464 where: bonds (distance) C4'-P energy: -47.559 bonds (distance) P-C4' energy: -49.240 flat angles C4'-P-C4' energy: -50.055 flat angles P-C4'-P energy: -28.037 tors. eta vs tors. theta energy: -66.566 Dist. restrs. and SS energy: 1.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -664.125580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.125580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.376083 (E_RNA) where: Base-Base interactions energy: -426.982 where: short stacking energy: -213.891 Base-Backbone interact. energy: -0.946 local terms energy: -236.448041 where: bonds (distance) C4'-P energy: -47.133 bonds (distance) P-C4' energy: -49.829 flat angles C4'-P-C4' energy: -47.169 flat angles P-C4'-P energy: -30.310 tors. eta vs tors. theta energy: -62.008 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -641.266616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.266616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.413023 (E_RNA) where: Base-Base interactions energy: -419.136 where: short stacking energy: -195.642 Base-Backbone interact. energy: -1.086 local terms energy: -221.191243 where: bonds (distance) C4'-P energy: -43.713 bonds (distance) P-C4' energy: -45.379 flat angles C4'-P-C4' energy: -54.088 flat angles P-C4'-P energy: -23.832 tors. eta vs tors. theta energy: -54.180 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -581.504330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.504330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.539548 (E_RNA) where: Base-Base interactions energy: -357.743 where: short stacking energy: -165.268 Base-Backbone interact. energy: -0.341 local terms energy: -224.455441 where: bonds (distance) C4'-P energy: -46.975 bonds (distance) P-C4' energy: -48.669 flat angles C4'-P-C4' energy: -42.773 flat angles P-C4'-P energy: -37.775 tors. eta vs tors. theta energy: -48.264 Dist. restrs. and SS energy: 1.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -549.715740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.715740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.132697 (E_RNA) where: Base-Base interactions energy: -342.564 where: short stacking energy: -172.547 Base-Backbone interact. energy: -0.229 local terms energy: -207.340101 where: bonds (distance) C4'-P energy: -43.256 bonds (distance) P-C4' energy: -44.149 flat angles C4'-P-C4' energy: -47.464 flat angles P-C4'-P energy: -23.769 tors. eta vs tors. theta energy: -48.702 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -521.507843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.507843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.024585 (E_RNA) where: Base-Base interactions energy: -322.701 where: short stacking energy: -158.102 Base-Backbone interact. energy: -0.875 local terms energy: -198.448585 where: bonds (distance) C4'-P energy: -41.591 bonds (distance) P-C4' energy: -42.176 flat angles C4'-P-C4' energy: -48.605 flat angles P-C4'-P energy: -28.009 tors. eta vs tors. theta energy: -38.068 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -513.811323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.811323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.339751 (E_RNA) where: Base-Base interactions energy: -304.229 where: short stacking energy: -139.364 Base-Backbone interact. energy: -1.344 local terms energy: -208.766094 where: bonds (distance) C4'-P energy: -45.550 bonds (distance) P-C4' energy: -38.231 flat angles C4'-P-C4' energy: -51.678 flat angles P-C4'-P energy: -36.833 tors. eta vs tors. theta energy: -36.474 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -492.934268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.934268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.121053 (E_RNA) where: Base-Base interactions energy: -304.058 where: short stacking energy: -144.590 Base-Backbone interact. energy: -0.660 local terms energy: -188.402620 where: bonds (distance) C4'-P energy: -45.389 bonds (distance) P-C4' energy: -37.273 flat angles C4'-P-C4' energy: -43.762 flat angles P-C4'-P energy: -23.000 tors. eta vs tors. theta energy: -38.978 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -427.583115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.583115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.309123 (E_RNA) where: Base-Base interactions energy: -253.878 where: short stacking energy: -124.119 Base-Backbone interact. energy: -0.920 local terms energy: -174.510576 where: bonds (distance) C4'-P energy: -36.238 bonds (distance) P-C4' energy: -36.159 flat angles C4'-P-C4' energy: -40.378 flat angles P-C4'-P energy: -33.191 tors. eta vs tors. theta energy: -28.545 Dist. restrs. and SS energy: 1.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -431.143895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.143895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.015047 (E_RNA) where: Base-Base interactions energy: -267.866 where: short stacking energy: -113.771 Base-Backbone interact. energy: -0.645 local terms energy: -164.503871 where: bonds (distance) C4'-P energy: -40.196 bonds (distance) P-C4' energy: -37.279 flat angles C4'-P-C4' energy: -47.790 flat angles P-C4'-P energy: -18.626 tors. eta vs tors. theta energy: -20.614 Dist. restrs. and SS energy: 1.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -730.469198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.469198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.435427 (E_RNA) where: Base-Base interactions energy: -479.685 where: short stacking energy: -212.913 Base-Backbone interact. energy: -2.725 local terms energy: -249.025825 where: bonds (distance) C4'-P energy: -51.201 bonds (distance) P-C4' energy: -43.284 flat angles C4'-P-C4' energy: -50.326 flat angles P-C4'-P energy: -37.956 tors. eta vs tors. theta energy: -66.259 Dist. restrs. and SS energy: 0.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -627.977057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.977057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.634573 (E_RNA) where: Base-Base interactions energy: -413.836 where: short stacking energy: -191.582 Base-Backbone interact. energy: -0.580 local terms energy: -214.218195 where: bonds (distance) C4'-P energy: -43.305 bonds (distance) P-C4' energy: -45.246 flat angles C4'-P-C4' energy: -44.741 flat angles P-C4'-P energy: -26.346 tors. eta vs tors. theta energy: -54.580 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -661.484776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.484776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.088210 (E_RNA) where: Base-Base interactions energy: -435.917 where: short stacking energy: -210.951 Base-Backbone interact. energy: -0.709 local terms energy: -225.461996 where: bonds (distance) C4'-P energy: -39.872 bonds (distance) P-C4' energy: -41.856 flat angles C4'-P-C4' energy: -48.406 flat angles P-C4'-P energy: -36.481 tors. eta vs tors. theta energy: -58.847 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -530.883955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.883955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.528594 (E_RNA) where: Base-Base interactions energy: -325.142 where: short stacking energy: -145.820 Base-Backbone interact. energy: -0.294 local terms energy: -208.092324 where: bonds (distance) C4'-P energy: -50.607 bonds (distance) P-C4' energy: -38.592 flat angles C4'-P-C4' energy: -45.510 flat angles P-C4'-P energy: -33.282 tors. eta vs tors. theta energy: -40.102 Dist. restrs. and SS energy: 2.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -518.372449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.372449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.746070 (E_RNA) where: Base-Base interactions energy: -321.253 where: short stacking energy: -155.207 Base-Backbone interact. energy: -0.953 local terms energy: -196.539583 where: bonds (distance) C4'-P energy: -40.341 bonds (distance) P-C4' energy: -49.919 flat angles C4'-P-C4' energy: -45.210 flat angles P-C4'-P energy: -20.696 tors. eta vs tors. theta energy: -40.374 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -492.173266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.173266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.199100 (E_RNA) where: Base-Base interactions energy: -305.969 where: short stacking energy: -153.930 Base-Backbone interact. energy: -0.859 local terms energy: -187.371135 where: bonds (distance) C4'-P energy: -36.234 bonds (distance) P-C4' energy: -42.009 flat angles C4'-P-C4' energy: -47.382 flat angles P-C4'-P energy: -24.646 tors. eta vs tors. theta energy: -37.100 Dist. restrs. and SS energy: 2.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -485.705277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.705277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.301621 (E_RNA) where: Base-Base interactions energy: -279.836 where: short stacking energy: -125.437 Base-Backbone interact. energy: -1.515 local terms energy: -204.951543 where: bonds (distance) C4'-P energy: -45.467 bonds (distance) P-C4' energy: -51.578 flat angles C4'-P-C4' energy: -40.879 flat angles P-C4'-P energy: -30.721 tors. eta vs tors. theta energy: -36.307 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -457.790226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.790226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.178711 (E_RNA) where: Base-Base interactions energy: -271.178 where: short stacking energy: -123.892 Base-Backbone interact. energy: -1.179 local terms energy: -185.822146 where: bonds (distance) C4'-P energy: -37.119 bonds (distance) P-C4' energy: -53.645 flat angles C4'-P-C4' energy: -38.359 flat angles P-C4'-P energy: -29.226 tors. eta vs tors. theta energy: -27.472 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -464.586305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.586305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.936826 (E_RNA) where: Base-Base interactions energy: -299.386 where: short stacking energy: -129.080 Base-Backbone interact. energy: -0.862 local terms energy: -164.688850 where: bonds (distance) C4'-P energy: -27.479 bonds (distance) P-C4' energy: -45.881 flat angles C4'-P-C4' energy: -41.410 flat angles P-C4'-P energy: -24.762 tors. eta vs tors. theta energy: -25.157 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -452.356900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.356900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.836098 (E_RNA) where: Base-Base interactions energy: -271.688 where: short stacking energy: -128.387 Base-Backbone interact. energy: 1.403 local terms energy: -182.550664 where: bonds (distance) C4'-P energy: -36.897 bonds (distance) P-C4' energy: -40.426 flat angles C4'-P-C4' energy: -54.472 flat angles P-C4'-P energy: -23.544 tors. eta vs tors. theta energy: -27.211 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -723.537873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.537873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.688572 (E_RNA) where: Base-Base interactions energy: -470.462 where: short stacking energy: -209.745 Base-Backbone interact. energy: -1.553 local terms energy: -251.673626 where: bonds (distance) C4'-P energy: -53.446 bonds (distance) P-C4' energy: -51.516 flat angles C4'-P-C4' energy: -52.163 flat angles P-C4'-P energy: -32.573 tors. eta vs tors. theta energy: -61.975 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -626.394029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.394029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.470983 (E_RNA) where: Base-Base interactions energy: -394.188 where: short stacking energy: -201.549 Base-Backbone interact. energy: -0.204 local terms energy: -232.079319 where: bonds (distance) C4'-P energy: -49.852 bonds (distance) P-C4' energy: -49.600 flat angles C4'-P-C4' energy: -50.910 flat angles P-C4'-P energy: -34.026 tors. eta vs tors. theta energy: -47.691 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -654.311474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.311474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.987057 (E_RNA) where: Base-Base interactions energy: -426.222 where: short stacking energy: -199.647 Base-Backbone interact. energy: 0.374 local terms energy: -229.139190 where: bonds (distance) C4'-P energy: -47.851 bonds (distance) P-C4' energy: -46.137 flat angles C4'-P-C4' energy: -50.467 flat angles P-C4'-P energy: -30.106 tors. eta vs tors. theta energy: -54.578 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -579.187563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.187563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.047007 (E_RNA) where: Base-Base interactions energy: -374.065 where: short stacking energy: -166.131 Base-Backbone interact. energy: 0.314 local terms energy: -206.295982 where: bonds (distance) C4'-P energy: -40.993 bonds (distance) P-C4' energy: -44.892 flat angles C4'-P-C4' energy: -46.742 flat angles P-C4'-P energy: -31.390 tors. eta vs tors. theta energy: -42.280 Dist. restrs. and SS energy: 0.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -529.529370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.529370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.907471 (E_RNA) where: Base-Base interactions energy: -320.612 where: short stacking energy: -161.497 Base-Backbone interact. energy: -0.292 local terms energy: -209.003407 where: bonds (distance) C4'-P energy: -51.151 bonds (distance) P-C4' energy: -47.391 flat angles C4'-P-C4' energy: -36.093 flat angles P-C4'-P energy: -32.416 tors. eta vs tors. theta energy: -41.952 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -483.522736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.522736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.821697 (E_RNA) where: Base-Base interactions energy: -307.823 where: short stacking energy: -155.869 Base-Backbone interact. energy: -0.258 local terms energy: -175.740675 where: bonds (distance) C4'-P energy: -37.214 bonds (distance) P-C4' energy: -47.009 flat angles C4'-P-C4' energy: -37.684 flat angles P-C4'-P energy: -22.705 tors. eta vs tors. theta energy: -31.129 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -469.568621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.568621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.139678 (E_RNA) where: Base-Base interactions energy: -307.757 where: short stacking energy: -152.652 Base-Backbone interact. energy: 1.952 local terms energy: -164.333887 where: bonds (distance) C4'-P energy: -40.672 bonds (distance) P-C4' energy: -35.053 flat angles C4'-P-C4' energy: -44.500 flat angles P-C4'-P energy: -16.897 tors. eta vs tors. theta energy: -27.211 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -453.608439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.608439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.908256 (E_RNA) where: Base-Base interactions energy: -277.323 where: short stacking energy: -127.470 Base-Backbone interact. energy: -0.757 local terms energy: -175.828444 where: bonds (distance) C4'-P energy: -45.783 bonds (distance) P-C4' energy: -40.672 flat angles C4'-P-C4' energy: -41.102 flat angles P-C4'-P energy: -14.035 tors. eta vs tors. theta energy: -34.236 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -486.046106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.046106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.002008 (E_RNA) where: Base-Base interactions energy: -305.618 where: short stacking energy: -145.583 Base-Backbone interact. energy: -1.827 local terms energy: -179.557289 where: bonds (distance) C4'-P energy: -35.391 bonds (distance) P-C4' energy: -37.467 flat angles C4'-P-C4' energy: -43.346 flat angles P-C4'-P energy: -26.072 tors. eta vs tors. theta energy: -37.281 Dist. restrs. and SS energy: 0.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -423.622662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.622662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.627737 (E_RNA) where: Base-Base interactions energy: -265.518 where: short stacking energy: -114.194 Base-Backbone interact. energy: 0.163 local terms energy: -158.272291 where: bonds (distance) C4'-P energy: -35.582 bonds (distance) P-C4' energy: -36.881 flat angles C4'-P-C4' energy: -41.610 flat angles P-C4'-P energy: -18.260 tors. eta vs tors. theta energy: -25.939 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -718.314851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.314851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.269844 (E_RNA) where: Base-Base interactions energy: -472.271 where: short stacking energy: -203.769 Base-Backbone interact. energy: -1.861 local terms energy: -245.138298 where: bonds (distance) C4'-P energy: -45.920 bonds (distance) P-C4' energy: -51.937 flat angles C4'-P-C4' energy: -50.849 flat angles P-C4'-P energy: -35.261 tors. eta vs tors. theta energy: -61.170 Dist. restrs. and SS energy: 0.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -665.911926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.911926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.411797 (E_RNA) where: Base-Base interactions energy: -429.891 where: short stacking energy: -206.506 Base-Backbone interact. energy: -0.789 local terms energy: -235.731649 where: bonds (distance) C4'-P energy: -48.574 bonds (distance) P-C4' energy: -49.653 flat angles C4'-P-C4' energy: -44.992 flat angles P-C4'-P energy: -28.460 tors. eta vs tors. theta energy: -64.053 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -619.490911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.490911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.849007 (E_RNA) where: Base-Base interactions energy: -390.418 where: short stacking energy: -187.180 Base-Backbone interact. energy: 0.845 local terms energy: -230.276128 where: bonds (distance) C4'-P energy: -51.305 bonds (distance) P-C4' energy: -44.376 flat angles C4'-P-C4' energy: -47.978 flat angles P-C4'-P energy: -34.326 tors. eta vs tors. theta energy: -52.291 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -588.274719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.274719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.369339 (E_RNA) where: Base-Base interactions energy: -367.622 where: short stacking energy: -169.893 Base-Backbone interact. energy: -0.467 local terms energy: -220.280205 where: bonds (distance) C4'-P energy: -51.996 bonds (distance) P-C4' energy: -45.307 flat angles C4'-P-C4' energy: -47.125 flat angles P-C4'-P energy: -28.250 tors. eta vs tors. theta energy: -47.602 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -548.946465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.946465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.097253 (E_RNA) where: Base-Base interactions energy: -345.027 where: short stacking energy: -164.182 Base-Backbone interact. energy: -0.146 local terms energy: -203.923715 where: bonds (distance) C4'-P energy: -45.084 bonds (distance) P-C4' energy: -38.441 flat angles C4'-P-C4' energy: -43.035 flat angles P-C4'-P energy: -30.473 tors. eta vs tors. theta energy: -46.891 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -516.794658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.794658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.530460 (E_RNA) where: Base-Base interactions energy: -309.024 where: short stacking energy: -160.468 Base-Backbone interact. energy: -0.045 local terms energy: -208.461274 where: bonds (distance) C4'-P energy: -47.188 bonds (distance) P-C4' energy: -43.319 flat angles C4'-P-C4' energy: -43.286 flat angles P-C4'-P energy: -29.343 tors. eta vs tors. theta energy: -45.325 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -458.083700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.083700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.877210 (E_RNA) where: Base-Base interactions energy: -283.943 where: short stacking energy: -134.198 Base-Backbone interact. energy: -0.697 local terms energy: -174.236689 where: bonds (distance) C4'-P energy: -46.348 bonds (distance) P-C4' energy: -32.317 flat angles C4'-P-C4' energy: -43.307 flat angles P-C4'-P energy: -27.452 tors. eta vs tors. theta energy: -24.813 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -447.709788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.709788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.944985 (E_RNA) where: Base-Base interactions energy: -277.736 where: short stacking energy: -139.903 Base-Backbone interact. energy: -0.625 local terms energy: -169.583333 where: bonds (distance) C4'-P energy: -48.646 bonds (distance) P-C4' energy: -29.551 flat angles C4'-P-C4' energy: -46.653 flat angles P-C4'-P energy: -23.204 tors. eta vs tors. theta energy: -21.529 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -430.250479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.250479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.673565 (E_RNA) where: Base-Base interactions energy: -264.375 where: short stacking energy: -120.008 Base-Backbone interact. energy: -0.533 local terms energy: -166.765169 where: bonds (distance) C4'-P energy: -30.804 bonds (distance) P-C4' energy: -43.108 flat angles C4'-P-C4' energy: -46.373 flat angles P-C4'-P energy: -23.861 tors. eta vs tors. theta energy: -22.619 Dist. restrs. and SS energy: 1.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -403.904578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.904578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.436788 (E_RNA) where: Base-Base interactions energy: -248.391 where: short stacking energy: -106.527 Base-Backbone interact. energy: 2.777 local terms energy: -158.823495 where: bonds (distance) C4'-P energy: -38.819 bonds (distance) P-C4' energy: -41.498 flat angles C4'-P-C4' energy: -35.523 flat angles P-C4'-P energy: -25.987 tors. eta vs tors. theta energy: -16.996 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -736.404661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.404661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.830341 (E_RNA) where: Base-Base interactions energy: -496.363 where: short stacking energy: -207.679 Base-Backbone interact. energy: -1.574 local terms energy: -238.893612 where: bonds (distance) C4'-P energy: -52.562 bonds (distance) P-C4' energy: -48.008 flat angles C4'-P-C4' energy: -42.514 flat angles P-C4'-P energy: -31.218 tors. eta vs tors. theta energy: -64.593 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -671.355756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.355756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.666620 (E_RNA) where: Base-Base interactions energy: -439.764 where: short stacking energy: -194.193 Base-Backbone interact. energy: -1.133 local terms energy: -230.768920 where: bonds (distance) C4'-P energy: -48.093 bonds (distance) P-C4' energy: -45.789 flat angles C4'-P-C4' energy: -44.338 flat angles P-C4'-P energy: -28.017 tors. eta vs tors. theta energy: -64.532 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -622.299307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.299307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.767282 (E_RNA) where: Base-Base interactions energy: -398.625 where: short stacking energy: -177.350 Base-Backbone interact. energy: -2.849 local terms energy: -221.293586 where: bonds (distance) C4'-P energy: -46.478 bonds (distance) P-C4' energy: -46.628 flat angles C4'-P-C4' energy: -48.454 flat angles P-C4'-P energy: -33.147 tors. eta vs tors. theta energy: -46.587 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -593.078982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.078982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.357258 (E_RNA) where: Base-Base interactions energy: -387.264 where: short stacking energy: -189.569 Base-Backbone interact. energy: -0.855 local terms energy: -205.238081 where: bonds (distance) C4'-P energy: -49.515 bonds (distance) P-C4' energy: -40.982 flat angles C4'-P-C4' energy: -39.792 flat angles P-C4'-P energy: -29.698 tors. eta vs tors. theta energy: -45.252 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -525.623812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.623812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.103866 (E_RNA) where: Base-Base interactions energy: -323.415 where: short stacking energy: -160.214 Base-Backbone interact. energy: -0.405 local terms energy: -202.283734 where: bonds (distance) C4'-P energy: -36.375 bonds (distance) P-C4' energy: -43.236 flat angles C4'-P-C4' energy: -48.951 flat angles P-C4'-P energy: -29.514 tors. eta vs tors. theta energy: -44.208 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -504.419344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.419344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.004951 (E_RNA) where: Base-Base interactions energy: -303.156 where: short stacking energy: -161.951 Base-Backbone interact. energy: -1.335 local terms energy: -200.513820 where: bonds (distance) C4'-P energy: -40.545 bonds (distance) P-C4' energy: -43.033 flat angles C4'-P-C4' energy: -46.515 flat angles P-C4'-P energy: -28.130 tors. eta vs tors. theta energy: -42.292 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -463.945036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.945036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.175296 (E_RNA) where: Base-Base interactions energy: -292.618 where: short stacking energy: -140.892 Base-Backbone interact. energy: -0.569 local terms energy: -170.988789 where: bonds (distance) C4'-P energy: -36.802 bonds (distance) P-C4' energy: -40.099 flat angles C4'-P-C4' energy: -35.203 flat angles P-C4'-P energy: -22.454 tors. eta vs tors. theta energy: -36.431 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -492.445684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.445684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.831613 (E_RNA) where: Base-Base interactions energy: -306.717 where: short stacking energy: -157.978 Base-Backbone interact. energy: -0.180 local terms energy: -185.934546 where: bonds (distance) C4'-P energy: -38.526 bonds (distance) P-C4' energy: -44.507 flat angles C4'-P-C4' energy: -46.921 flat angles P-C4'-P energy: -28.891 tors. eta vs tors. theta energy: -27.091 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -436.873259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.873259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.576946 (E_RNA) where: Base-Base interactions energy: -272.540 where: short stacking energy: -129.871 Base-Backbone interact. energy: -0.436 local terms energy: -164.600866 where: bonds (distance) C4'-P energy: -32.911 bonds (distance) P-C4' energy: -44.688 flat angles C4'-P-C4' energy: -37.540 flat angles P-C4'-P energy: -22.984 tors. eta vs tors. theta energy: -26.478 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -429.247944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.247944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.403907 (E_RNA) where: Base-Base interactions energy: -253.100 where: short stacking energy: -119.173 Base-Backbone interact. energy: -0.465 local terms energy: -176.838538 where: bonds (distance) C4'-P energy: -44.424 bonds (distance) P-C4' energy: -40.792 flat angles C4'-P-C4' energy: -46.142 flat angles P-C4'-P energy: -26.930 tors. eta vs tors. theta energy: -18.550 Dist. restrs. and SS energy: 1.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -741.517350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.517350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.839990 (E_RNA) where: Base-Base interactions energy: -507.458 where: short stacking energy: -214.496 Base-Backbone interact. energy: -1.027 local terms energy: -233.354193 where: bonds (distance) C4'-P energy: -46.615 bonds (distance) P-C4' energy: -46.605 flat angles C4'-P-C4' energy: -45.360 flat angles P-C4'-P energy: -30.427 tors. eta vs tors. theta energy: -64.347 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -692.207501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.207501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.553783 (E_RNA) where: Base-Base interactions energy: -454.274 where: short stacking energy: -211.934 Base-Backbone interact. energy: -0.774 local terms energy: -237.505839 where: bonds (distance) C4'-P energy: -41.957 bonds (distance) P-C4' energy: -44.779 flat angles C4'-P-C4' energy: -56.958 flat angles P-C4'-P energy: -30.489 tors. eta vs tors. theta energy: -63.322 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -648.148241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.148241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.210821 (E_RNA) where: Base-Base interactions energy: -406.563 where: short stacking energy: -206.535 Base-Backbone interact. energy: -0.382 local terms energy: -242.266774 where: bonds (distance) C4'-P energy: -47.015 bonds (distance) P-C4' energy: -47.778 flat angles C4'-P-C4' energy: -47.559 flat angles P-C4'-P energy: -34.687 tors. eta vs tors. theta energy: -65.227 Dist. restrs. and SS energy: 1.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -610.724243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.724243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.892107 (E_RNA) where: Base-Base interactions energy: -390.695 where: short stacking energy: -177.037 Base-Backbone interact. energy: -0.428 local terms energy: -219.769139 where: bonds (distance) C4'-P energy: -44.444 bonds (distance) P-C4' energy: -50.126 flat angles C4'-P-C4' energy: -49.714 flat angles P-C4'-P energy: -28.045 tors. eta vs tors. theta energy: -47.440 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -524.879511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.879511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.093936 (E_RNA) where: Base-Base interactions energy: -335.634 where: short stacking energy: -168.043 Base-Backbone interact. energy: -0.923 local terms energy: -188.536579 where: bonds (distance) C4'-P energy: -40.608 bonds (distance) P-C4' energy: -44.773 flat angles C4'-P-C4' energy: -40.493 flat angles P-C4'-P energy: -26.011 tors. eta vs tors. theta energy: -36.652 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -517.438883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.438883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.695897 (E_RNA) where: Base-Base interactions energy: -312.850 where: short stacking energy: -154.466 Base-Backbone interact. energy: -0.194 local terms energy: -204.652023 where: bonds (distance) C4'-P energy: -41.526 bonds (distance) P-C4' energy: -50.168 flat angles C4'-P-C4' energy: -41.206 flat angles P-C4'-P energy: -28.330 tors. eta vs tors. theta energy: -43.423 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -493.345222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.345222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.795020 (E_RNA) where: Base-Base interactions energy: -296.925 where: short stacking energy: -150.624 Base-Backbone interact. energy: -0.487 local terms energy: -197.383531 where: bonds (distance) C4'-P energy: -42.535 bonds (distance) P-C4' energy: -46.664 flat angles C4'-P-C4' energy: -43.048 flat angles P-C4'-P energy: -19.036 tors. eta vs tors. theta energy: -46.100 Dist. restrs. and SS energy: 1.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -466.641855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.641855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.065075 (E_RNA) where: Base-Base interactions energy: -302.042 where: short stacking energy: -136.587 Base-Backbone interact. energy: 0.187 local terms energy: -165.209795 where: bonds (distance) C4'-P energy: -37.225 bonds (distance) P-C4' energy: -40.698 flat angles C4'-P-C4' energy: -40.076 flat angles P-C4'-P energy: -19.821 tors. eta vs tors. theta energy: -27.390 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -472.511821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.511821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.721909 (E_RNA) where: Base-Base interactions energy: -287.367 where: short stacking energy: -144.257 Base-Backbone interact. energy: -0.389 local terms energy: -185.965927 where: bonds (distance) C4'-P energy: -38.657 bonds (distance) P-C4' energy: -41.465 flat angles C4'-P-C4' energy: -41.240 flat angles P-C4'-P energy: -31.942 tors. eta vs tors. theta energy: -32.662 Dist. restrs. and SS energy: 1.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -420.968306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.968306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.741022 (E_RNA) where: Base-Base interactions energy: -263.931 where: short stacking energy: -121.499 Base-Backbone interact. energy: -0.585 local terms energy: -157.224623 where: bonds (distance) C4'-P energy: -39.304 bonds (distance) P-C4' energy: -37.111 flat angles C4'-P-C4' energy: -46.038 flat angles P-C4'-P energy: -17.081 tors. eta vs tors. theta energy: -17.690 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -752.690332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.690332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.069596 (E_RNA) where: Base-Base interactions energy: -492.948 where: short stacking energy: -226.434 Base-Backbone interact. energy: -2.519 local terms energy: -257.601989 where: bonds (distance) C4'-P energy: -45.239 bonds (distance) P-C4' energy: -49.195 flat angles C4'-P-C4' energy: -49.947 flat angles P-C4'-P energy: -35.912 tors. eta vs tors. theta energy: -77.309 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -672.953111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.953111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.328344 (E_RNA) where: Base-Base interactions energy: -440.643 where: short stacking energy: -201.497 Base-Backbone interact. energy: -2.640 local terms energy: -230.044869 where: bonds (distance) C4'-P energy: -44.631 bonds (distance) P-C4' energy: -49.384 flat angles C4'-P-C4' energy: -46.439 flat angles P-C4'-P energy: -30.621 tors. eta vs tors. theta energy: -58.970 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -659.690391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.690391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.238992 (E_RNA) where: Base-Base interactions energy: -427.442 where: short stacking energy: -204.719 Base-Backbone interact. energy: -0.268 local terms energy: -233.529172 where: bonds (distance) C4'-P energy: -50.514 bonds (distance) P-C4' energy: -46.092 flat angles C4'-P-C4' energy: -45.704 flat angles P-C4'-P energy: -32.548 tors. eta vs tors. theta energy: -58.672 Dist. restrs. and SS energy: 1.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -609.987727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.987727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.484900 (E_RNA) where: Base-Base interactions energy: -394.181 where: short stacking energy: -191.260 Base-Backbone interact. energy: 0.163 local terms energy: -216.467149 where: bonds (distance) C4'-P energy: -47.707 bonds (distance) P-C4' energy: -41.597 flat angles C4'-P-C4' energy: -42.796 flat angles P-C4'-P energy: -29.157 tors. eta vs tors. theta energy: -55.210 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -525.540382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.540382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.225852 (E_RNA) where: Base-Base interactions energy: -331.387 where: short stacking energy: -162.386 Base-Backbone interact. energy: -0.921 local terms energy: -193.917621 where: bonds (distance) C4'-P energy: -40.455 bonds (distance) P-C4' energy: -33.911 flat angles C4'-P-C4' energy: -44.859 flat angles P-C4'-P energy: -32.916 tors. eta vs tors. theta energy: -41.777 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -490.829685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.829685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.839455 (E_RNA) where: Base-Base interactions energy: -306.642 where: short stacking energy: -144.420 Base-Backbone interact. energy: -2.384 local terms energy: -182.813723 where: bonds (distance) C4'-P energy: -42.110 bonds (distance) P-C4' energy: -48.580 flat angles C4'-P-C4' energy: -36.868 flat angles P-C4'-P energy: -23.785 tors. eta vs tors. theta energy: -31.470 Dist. restrs. and SS energy: 1.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -490.430305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.430305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.553127 (E_RNA) where: Base-Base interactions energy: -302.114 where: short stacking energy: -144.973 Base-Backbone interact. energy: -0.756 local terms energy: -187.683510 where: bonds (distance) C4'-P energy: -43.926 bonds (distance) P-C4' energy: -45.489 flat angles C4'-P-C4' energy: -42.833 flat angles P-C4'-P energy: -23.794 tors. eta vs tors. theta energy: -31.642 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -462.282325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.282325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.285687 (E_RNA) where: Base-Base interactions energy: -288.005 where: short stacking energy: -139.506 Base-Backbone interact. energy: -1.008 local terms energy: -174.272078 where: bonds (distance) C4'-P energy: -38.512 bonds (distance) P-C4' energy: -42.081 flat angles C4'-P-C4' energy: -38.056 flat angles P-C4'-P energy: -26.189 tors. eta vs tors. theta energy: -29.433 Dist. restrs. and SS energy: 1.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -445.166550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.166550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.533739 (E_RNA) where: Base-Base interactions energy: -274.938 where: short stacking energy: -121.350 Base-Backbone interact. energy: -0.304 local terms energy: -170.291713 where: bonds (distance) C4'-P energy: -34.215 bonds (distance) P-C4' energy: -41.557 flat angles C4'-P-C4' energy: -47.590 flat angles P-C4'-P energy: -23.935 tors. eta vs tors. theta energy: -22.995 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -411.157556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.157556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.797872 (E_RNA) where: Base-Base interactions energy: -248.133 where: short stacking energy: -104.341 Base-Backbone interact. energy: 3.360 local terms energy: -167.025155 where: bonds (distance) C4'-P energy: -45.838 bonds (distance) P-C4' energy: -42.073 flat angles C4'-P-C4' energy: -41.327 flat angles P-C4'-P energy: -21.926 tors. eta vs tors. theta energy: -15.861 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -749.345121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.345121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.384027 (E_RNA) where: Base-Base interactions energy: -509.639 where: short stacking energy: -230.661 Base-Backbone interact. energy: -1.980 local terms energy: -237.765625 where: bonds (distance) C4'-P energy: -43.671 bonds (distance) P-C4' energy: -43.998 flat angles C4'-P-C4' energy: -51.146 flat angles P-C4'-P energy: -31.287 tors. eta vs tors. theta energy: -67.663 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -679.201019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.201019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.695615 (E_RNA) where: Base-Base interactions energy: -444.138 where: short stacking energy: -217.215 Base-Backbone interact. energy: -2.865 local terms energy: -232.692866 where: bonds (distance) C4'-P energy: -48.521 bonds (distance) P-C4' energy: -39.322 flat angles C4'-P-C4' energy: -46.188 flat angles P-C4'-P energy: -31.276 tors. eta vs tors. theta energy: -67.386 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -659.150137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.150137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.105788 (E_RNA) where: Base-Base interactions energy: -430.436 where: short stacking energy: -193.204 Base-Backbone interact. energy: -0.428 local terms energy: -229.241725 where: bonds (distance) C4'-P energy: -39.122 bonds (distance) P-C4' energy: -42.751 flat angles C4'-P-C4' energy: -52.933 flat angles P-C4'-P energy: -36.166 tors. eta vs tors. theta energy: -58.270 Dist. restrs. and SS energy: 0.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -620.712484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.712484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.283023 (E_RNA) where: Base-Base interactions energy: -391.487 where: short stacking energy: -188.473 Base-Backbone interact. energy: -0.980 local terms energy: -228.815531 where: bonds (distance) C4'-P energy: -43.351 bonds (distance) P-C4' energy: -55.161 flat angles C4'-P-C4' energy: -51.264 flat angles P-C4'-P energy: -33.425 tors. eta vs tors. theta energy: -45.615 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -546.807012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.807012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.373370 (E_RNA) where: Base-Base interactions energy: -334.805 where: short stacking energy: -169.524 Base-Backbone interact. energy: 0.623 local terms energy: -213.190887 where: bonds (distance) C4'-P energy: -39.532 bonds (distance) P-C4' energy: -40.847 flat angles C4'-P-C4' energy: -49.375 flat angles P-C4'-P energy: -33.977 tors. eta vs tors. theta energy: -49.461 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -515.836703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.836703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.998627 (E_RNA) where: Base-Base interactions energy: -332.059 where: short stacking energy: -158.170 Base-Backbone interact. energy: -0.092 local terms energy: -183.848479 where: bonds (distance) C4'-P energy: -43.983 bonds (distance) P-C4' energy: -32.423 flat angles C4'-P-C4' energy: -44.523 flat angles P-C4'-P energy: -24.207 tors. eta vs tors. theta energy: -38.712 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -529.403519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.403519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.707969 (E_RNA) where: Base-Base interactions energy: -350.686 where: short stacking energy: -150.513 Base-Backbone interact. energy: 0.410 local terms energy: -179.431544 where: bonds (distance) C4'-P energy: -29.051 bonds (distance) P-C4' energy: -41.672 flat angles C4'-P-C4' energy: -42.179 flat angles P-C4'-P energy: -28.890 tors. eta vs tors. theta energy: -37.640 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -457.000409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.000409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.492948 (E_RNA) where: Base-Base interactions energy: -270.326 where: short stacking energy: -123.706 Base-Backbone interact. energy: -2.246 local terms energy: -184.921161 where: bonds (distance) C4'-P energy: -42.393 bonds (distance) P-C4' energy: -43.968 flat angles C4'-P-C4' energy: -45.921 flat angles P-C4'-P energy: -28.207 tors. eta vs tors. theta energy: -24.431 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -470.530804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.530804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.094376 (E_RNA) where: Base-Base interactions energy: -299.248 where: short stacking energy: -135.601 Base-Backbone interact. energy: -1.501 local terms energy: -170.345346 where: bonds (distance) C4'-P energy: -35.770 bonds (distance) P-C4' energy: -32.537 flat angles C4'-P-C4' energy: -43.609 flat angles P-C4'-P energy: -26.211 tors. eta vs tors. theta energy: -32.219 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -447.925968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.925968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.054690 (E_RNA) where: Base-Base interactions energy: -292.140 where: short stacking energy: -151.882 Base-Backbone interact. energy: 1.599 local terms energy: -157.513705 where: bonds (distance) C4'-P energy: -23.052 bonds (distance) P-C4' energy: -33.080 flat angles C4'-P-C4' energy: -32.797 flat angles P-C4'-P energy: -25.778 tors. eta vs tors. theta energy: -42.808 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -680.318304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.318304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.544119 (E_RNA) where: Base-Base interactions energy: -447.240 where: short stacking energy: -206.341 Base-Backbone interact. energy: -0.363 local terms energy: -234.940657 where: bonds (distance) C4'-P energy: -43.491 bonds (distance) P-C4' energy: -47.302 flat angles C4'-P-C4' energy: -50.045 flat angles P-C4'-P energy: -36.779 tors. eta vs tors. theta energy: -57.324 Dist. restrs. and SS energy: 2.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -712.295717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.295717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.934003 (E_RNA) where: Base-Base interactions energy: -471.023 where: short stacking energy: -200.729 Base-Backbone interact. energy: -2.123 local terms energy: -239.787821 where: bonds (distance) C4'-P energy: -44.814 bonds (distance) P-C4' energy: -47.742 flat angles C4'-P-C4' energy: -54.565 flat angles P-C4'-P energy: -31.450 tors. eta vs tors. theta energy: -61.217 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -648.832634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.832634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.985500 (E_RNA) where: Base-Base interactions energy: -415.607 where: short stacking energy: -192.509 Base-Backbone interact. energy: -1.127 local terms energy: -233.251724 where: bonds (distance) C4'-P energy: -43.720 bonds (distance) P-C4' energy: -49.694 flat angles C4'-P-C4' energy: -45.626 flat angles P-C4'-P energy: -30.923 tors. eta vs tors. theta energy: -63.290 Dist. restrs. and SS energy: 1.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -625.115038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.115038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.354395 (E_RNA) where: Base-Base interactions energy: -407.173 where: short stacking energy: -187.760 Base-Backbone interact. energy: -0.525 local terms energy: -217.657108 where: bonds (distance) C4'-P energy: -40.152 bonds (distance) P-C4' energy: -46.844 flat angles C4'-P-C4' energy: -43.784 flat angles P-C4'-P energy: -32.878 tors. eta vs tors. theta energy: -54.000 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -510.031389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.031389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.324682 (E_RNA) where: Base-Base interactions energy: -302.298 where: short stacking energy: -147.176 Base-Backbone interact. energy: -0.641 local terms energy: -207.385263 where: bonds (distance) C4'-P energy: -47.467 bonds (distance) P-C4' energy: -43.915 flat angles C4'-P-C4' energy: -45.213 flat angles P-C4'-P energy: -29.094 tors. eta vs tors. theta energy: -41.695 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -525.265711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.265711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.675671 (E_RNA) where: Base-Base interactions energy: -327.622 where: short stacking energy: -156.003 Base-Backbone interact. energy: -1.031 local terms energy: -197.022430 where: bonds (distance) C4'-P energy: -42.734 bonds (distance) P-C4' energy: -43.141 flat angles C4'-P-C4' energy: -44.806 flat angles P-C4'-P energy: -25.997 tors. eta vs tors. theta energy: -40.344 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -528.659133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.659133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.055314 (E_RNA) where: Base-Base interactions energy: -328.965 where: short stacking energy: -156.952 Base-Backbone interact. energy: -0.412 local terms energy: -199.678831 where: bonds (distance) C4'-P energy: -41.959 bonds (distance) P-C4' energy: -41.627 flat angles C4'-P-C4' energy: -47.583 flat angles P-C4'-P energy: -24.221 tors. eta vs tors. theta energy: -44.289 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -482.648124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.648124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.329900 (E_RNA) where: Base-Base interactions energy: -295.833 where: short stacking energy: -153.280 Base-Backbone interact. energy: -1.745 local terms energy: -187.751879 where: bonds (distance) C4'-P energy: -40.992 bonds (distance) P-C4' energy: -44.103 flat angles C4'-P-C4' energy: -48.180 flat angles P-C4'-P energy: -23.901 tors. eta vs tors. theta energy: -30.575 Dist. restrs. and SS energy: 2.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -432.822753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.822753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.176675 (E_RNA) where: Base-Base interactions energy: -260.789 where: short stacking energy: -113.289 Base-Backbone interact. energy: -0.711 local terms energy: -171.676090 where: bonds (distance) C4'-P energy: -32.400 bonds (distance) P-C4' energy: -45.195 flat angles C4'-P-C4' energy: -43.977 flat angles P-C4'-P energy: -27.493 tors. eta vs tors. theta energy: -22.611 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -405.691043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.691043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.270751 (E_RNA) where: Base-Base interactions energy: -241.565 where: short stacking energy: -108.121 Base-Backbone interact. energy: 0.341 local terms energy: -165.046994 where: bonds (distance) C4'-P energy: -37.945 bonds (distance) P-C4' energy: -40.728 flat angles C4'-P-C4' energy: -45.051 flat angles P-C4'-P energy: -20.258 tors. eta vs tors. theta energy: -21.064 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -717.979162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.979162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.505156 (E_RNA) where: Base-Base interactions energy: -473.226 where: short stacking energy: -215.182 Base-Backbone interact. energy: -0.587 local terms energy: -244.692792 where: bonds (distance) C4'-P energy: -45.874 bonds (distance) P-C4' energy: -48.920 flat angles C4'-P-C4' energy: -55.754 flat angles P-C4'-P energy: -30.159 tors. eta vs tors. theta energy: -63.985 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -711.132728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.132728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.203634 (E_RNA) where: Base-Base interactions energy: -473.881 where: short stacking energy: -187.477 Base-Backbone interact. energy: -0.905 local terms energy: -236.417507 where: bonds (distance) C4'-P energy: -44.560 bonds (distance) P-C4' energy: -46.925 flat angles C4'-P-C4' energy: -45.783 flat angles P-C4'-P energy: -37.083 tors. eta vs tors. theta energy: -62.067 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -660.186719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.186719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.492035 (E_RNA) where: Base-Base interactions energy: -430.302 where: short stacking energy: -203.994 Base-Backbone interact. energy: -2.298 local terms energy: -227.892138 where: bonds (distance) C4'-P energy: -53.023 bonds (distance) P-C4' energy: -38.624 flat angles C4'-P-C4' energy: -47.431 flat angles P-C4'-P energy: -34.170 tors. eta vs tors. theta energy: -54.644 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -611.387668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.387668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.394624 (E_RNA) where: Base-Base interactions energy: -388.370 where: short stacking energy: -172.383 Base-Backbone interact. energy: -1.277 local terms energy: -221.748073 where: bonds (distance) C4'-P energy: -50.940 bonds (distance) P-C4' energy: -40.637 flat angles C4'-P-C4' energy: -48.449 flat angles P-C4'-P energy: -31.156 tors. eta vs tors. theta energy: -50.565 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -532.706161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.706161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.518170 (E_RNA) where: Base-Base interactions energy: -334.436 where: short stacking energy: -156.662 Base-Backbone interact. energy: -1.642 local terms energy: -197.440731 where: bonds (distance) C4'-P energy: -43.786 bonds (distance) P-C4' energy: -37.320 flat angles C4'-P-C4' energy: -45.952 flat angles P-C4'-P energy: -28.283 tors. eta vs tors. theta energy: -42.099 Dist. restrs. and SS energy: 0.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -521.781295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.781295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.124382 (E_RNA) where: Base-Base interactions energy: -334.463 where: short stacking energy: -161.047 Base-Backbone interact. energy: -1.235 local terms energy: -186.426564 where: bonds (distance) C4'-P energy: -43.225 bonds (distance) P-C4' energy: -39.352 flat angles C4'-P-C4' energy: -44.618 flat angles P-C4'-P energy: -25.732 tors. eta vs tors. theta energy: -33.500 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -493.284216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.284216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.470490 (E_RNA) where: Base-Base interactions energy: -305.331 where: short stacking energy: -127.917 Base-Backbone interact. energy: -0.923 local terms energy: -187.216202 where: bonds (distance) C4'-P energy: -38.965 bonds (distance) P-C4' energy: -44.415 flat angles C4'-P-C4' energy: -45.324 flat angles P-C4'-P energy: -25.671 tors. eta vs tors. theta energy: -32.841 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -443.558020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.558020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.707128 (E_RNA) where: Base-Base interactions energy: -279.704 where: short stacking energy: -128.259 Base-Backbone interact. energy: 0.444 local terms energy: -164.447357 where: bonds (distance) C4'-P energy: -41.628 bonds (distance) P-C4' energy: -46.653 flat angles C4'-P-C4' energy: -35.526 flat angles P-C4'-P energy: -22.002 tors. eta vs tors. theta energy: -18.638 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -450.455101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.455101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.852877 (E_RNA) where: Base-Base interactions energy: -274.459 where: short stacking energy: -126.757 Base-Backbone interact. energy: -0.889 local terms energy: -175.504735 where: bonds (distance) C4'-P energy: -49.314 bonds (distance) P-C4' energy: -35.093 flat angles C4'-P-C4' energy: -34.779 flat angles P-C4'-P energy: -28.079 tors. eta vs tors. theta energy: -28.240 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -421.356424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.356424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.066661 (E_RNA) where: Base-Base interactions energy: -247.446 where: short stacking energy: -127.696 Base-Backbone interact. energy: -0.907 local terms energy: -174.713730 where: bonds (distance) C4'-P energy: -37.696 bonds (distance) P-C4' energy: -40.223 flat angles C4'-P-C4' energy: -36.461 flat angles P-C4'-P energy: -35.242 tors. eta vs tors. theta energy: -25.093 Dist. restrs. and SS energy: 1.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -724.927994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.927994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.094672 (E_RNA) where: Base-Base interactions energy: -465.388 where: short stacking energy: -217.092 Base-Backbone interact. energy: -1.478 local terms energy: -258.228555 where: bonds (distance) C4'-P energy: -48.542 bonds (distance) P-C4' energy: -50.098 flat angles C4'-P-C4' energy: -56.438 flat angles P-C4'-P energy: -37.158 tors. eta vs tors. theta energy: -65.993 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -717.413952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.413952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.784164 (E_RNA) where: Base-Base interactions energy: -474.938 where: short stacking energy: -216.866 Base-Backbone interact. energy: -1.613 local terms energy: -241.233240 where: bonds (distance) C4'-P energy: -45.996 bonds (distance) P-C4' energy: -49.567 flat angles C4'-P-C4' energy: -49.256 flat angles P-C4'-P energy: -29.676 tors. eta vs tors. theta energy: -66.738 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -656.510309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.510309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.964734 (E_RNA) where: Base-Base interactions energy: -423.304 where: short stacking energy: -187.528 Base-Backbone interact. energy: -1.151 local terms energy: -232.510209 where: bonds (distance) C4'-P energy: -50.700 bonds (distance) P-C4' energy: -52.046 flat angles C4'-P-C4' energy: -44.401 flat angles P-C4'-P energy: -29.508 tors. eta vs tors. theta energy: -55.855 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -618.459691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.459691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.695214 (E_RNA) where: Base-Base interactions energy: -398.681 where: short stacking energy: -187.245 Base-Backbone interact. energy: -0.523 local terms energy: -219.491251 where: bonds (distance) C4'-P energy: -41.237 bonds (distance) P-C4' energy: -48.893 flat angles C4'-P-C4' energy: -43.907 flat angles P-C4'-P energy: -32.966 tors. eta vs tors. theta energy: -52.488 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -554.712434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.712434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.390477 (E_RNA) where: Base-Base interactions energy: -357.587 where: short stacking energy: -188.581 Base-Backbone interact. energy: -0.149 local terms energy: -197.654655 where: bonds (distance) C4'-P energy: -34.976 bonds (distance) P-C4' energy: -45.709 flat angles C4'-P-C4' energy: -46.463 flat angles P-C4'-P energy: -28.156 tors. eta vs tors. theta energy: -42.350 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -527.986049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.986049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.311501 (E_RNA) where: Base-Base interactions energy: -340.700 where: short stacking energy: -174.146 Base-Backbone interact. energy: 0.401 local terms energy: -188.012436 where: bonds (distance) C4'-P energy: -48.027 bonds (distance) P-C4' energy: -26.767 flat angles C4'-P-C4' energy: -46.895 flat angles P-C4'-P energy: -25.996 tors. eta vs tors. theta energy: -40.328 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -487.728533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.728533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.213665 (E_RNA) where: Base-Base interactions energy: -287.467 where: short stacking energy: -132.571 Base-Backbone interact. energy: -1.648 local terms energy: -199.098779 where: bonds (distance) C4'-P energy: -46.201 bonds (distance) P-C4' energy: -46.454 flat angles C4'-P-C4' energy: -40.771 flat angles P-C4'-P energy: -31.655 tors. eta vs tors. theta energy: -34.018 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -450.183383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.183383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.531606 (E_RNA) where: Base-Base interactions energy: -274.329 where: short stacking energy: -127.599 Base-Backbone interact. energy: -1.253 local terms energy: -174.949781 where: bonds (distance) C4'-P energy: -34.334 bonds (distance) P-C4' energy: -34.552 flat angles C4'-P-C4' energy: -40.253 flat angles P-C4'-P energy: -32.181 tors. eta vs tors. theta energy: -33.629 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -465.095382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.095382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.348704 (E_RNA) where: Base-Base interactions energy: -303.710 where: short stacking energy: -136.011 Base-Backbone interact. energy: -0.970 local terms energy: -160.668789 where: bonds (distance) C4'-P energy: -37.944 bonds (distance) P-C4' energy: -24.609 flat angles C4'-P-C4' energy: -37.645 flat angles P-C4'-P energy: -31.370 tors. eta vs tors. theta energy: -29.101 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -412.152923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.152923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.526049 (E_RNA) where: Base-Base interactions energy: -247.457 where: short stacking energy: -113.134 Base-Backbone interact. energy: -1.413 local terms energy: -163.656181 where: bonds (distance) C4'-P energy: -31.275 bonds (distance) P-C4' energy: -42.338 flat angles C4'-P-C4' energy: -34.990 flat angles P-C4'-P energy: -32.427 tors. eta vs tors. theta energy: -22.627 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -688.235549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.235549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.647966 (E_RNA) where: Base-Base interactions energy: -457.453 where: short stacking energy: -210.818 Base-Backbone interact. energy: -0.517 local terms energy: -230.678506 where: bonds (distance) C4'-P energy: -48.275 bonds (distance) P-C4' energy: -48.025 flat angles C4'-P-C4' energy: -44.518 flat angles P-C4'-P energy: -33.298 tors. eta vs tors. theta energy: -56.563 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -724.019296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.019296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.532814 (E_RNA) where: Base-Base interactions energy: -501.127 where: short stacking energy: -204.662 Base-Backbone interact. energy: -0.157 local terms energy: -223.248771 where: bonds (distance) C4'-P energy: -41.882 bonds (distance) P-C4' energy: -36.466 flat angles C4'-P-C4' energy: -54.722 flat angles P-C4'-P energy: -28.770 tors. eta vs tors. theta energy: -61.409 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -640.540085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.540085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.853954 (E_RNA) where: Base-Base interactions energy: -405.127 where: short stacking energy: -190.075 Base-Backbone interact. energy: 1.571 local terms energy: -238.298835 where: bonds (distance) C4'-P energy: -51.670 bonds (distance) P-C4' energy: -45.125 flat angles C4'-P-C4' energy: -48.045 flat angles P-C4'-P energy: -32.659 tors. eta vs tors. theta energy: -60.801 Dist. restrs. and SS energy: 1.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -611.263913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.263913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.426086 (E_RNA) where: Base-Base interactions energy: -399.573 where: short stacking energy: -175.418 Base-Backbone interact. energy: -2.374 local terms energy: -209.479078 where: bonds (distance) C4'-P energy: -41.931 bonds (distance) P-C4' energy: -45.434 flat angles C4'-P-C4' energy: -46.349 flat angles P-C4'-P energy: -30.421 tors. eta vs tors. theta energy: -45.344 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -564.558932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.558932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.297323 (E_RNA) where: Base-Base interactions energy: -368.011 where: short stacking energy: -177.300 Base-Backbone interact. energy: 1.077 local terms energy: -198.363274 where: bonds (distance) C4'-P energy: -38.139 bonds (distance) P-C4' energy: -37.995 flat angles C4'-P-C4' energy: -51.692 flat angles P-C4'-P energy: -30.556 tors. eta vs tors. theta energy: -39.981 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -484.733422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.733422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.949908 (E_RNA) where: Base-Base interactions energy: -298.274 where: short stacking energy: -143.937 Base-Backbone interact. energy: -0.973 local terms energy: -185.703100 where: bonds (distance) C4'-P energy: -38.657 bonds (distance) P-C4' energy: -40.108 flat angles C4'-P-C4' energy: -40.361 flat angles P-C4'-P energy: -36.707 tors. eta vs tors. theta energy: -29.870 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -522.591992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.591992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.364061 (E_RNA) where: Base-Base interactions energy: -328.598 where: short stacking energy: -152.965 Base-Backbone interact. energy: -0.306 local terms energy: -195.460922 where: bonds (distance) C4'-P energy: -41.153 bonds (distance) P-C4' energy: -42.616 flat angles C4'-P-C4' energy: -40.111 flat angles P-C4'-P energy: -31.053 tors. eta vs tors. theta energy: -40.528 Dist. restrs. and SS energy: 1.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -466.816111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.816111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.448955 (E_RNA) where: Base-Base interactions energy: -296.959 where: short stacking energy: -135.033 Base-Backbone interact. energy: -0.734 local terms energy: -169.756625 where: bonds (distance) C4'-P energy: -41.713 bonds (distance) P-C4' energy: -33.436 flat angles C4'-P-C4' energy: -31.354 flat angles P-C4'-P energy: -26.554 tors. eta vs tors. theta energy: -36.700 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -446.670252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.670252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.271364 (E_RNA) where: Base-Base interactions energy: -273.401 where: short stacking energy: -138.645 Base-Backbone interact. energy: -0.465 local terms energy: -173.405998 where: bonds (distance) C4'-P energy: -35.119 bonds (distance) P-C4' energy: -47.290 flat angles C4'-P-C4' energy: -34.701 flat angles P-C4'-P energy: -26.311 tors. eta vs tors. theta energy: -29.986 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -430.016819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.016819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.216694 (E_RNA) where: Base-Base interactions energy: -271.098 where: short stacking energy: -122.655 Base-Backbone interact. energy: -0.830 local terms energy: -158.288577 where: bonds (distance) C4'-P energy: -33.607 bonds (distance) P-C4' energy: -41.085 flat angles C4'-P-C4' energy: -37.697 flat angles P-C4'-P energy: -19.652 tors. eta vs tors. theta energy: -26.247 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -712.910627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.910627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.929135 (E_RNA) where: Base-Base interactions energy: -467.055 where: short stacking energy: -211.032 Base-Backbone interact. energy: -2.632 local terms energy: -244.242353 where: bonds (distance) C4'-P energy: -47.179 bonds (distance) P-C4' energy: -47.733 flat angles C4'-P-C4' energy: -48.185 flat angles P-C4'-P energy: -36.462 tors. eta vs tors. theta energy: -64.683 Dist. restrs. and SS energy: 1.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -656.236474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.236474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.949323 (E_RNA) where: Base-Base interactions energy: -423.395 where: short stacking energy: -208.999 Base-Backbone interact. energy: 0.182 local terms energy: -233.736904 where: bonds (distance) C4'-P energy: -47.919 bonds (distance) P-C4' energy: -47.710 flat angles C4'-P-C4' energy: -48.691 flat angles P-C4'-P energy: -36.419 tors. eta vs tors. theta energy: -52.997 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -661.773743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.773743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.883025 (E_RNA) where: Base-Base interactions energy: -428.625 where: short stacking energy: -197.705 Base-Backbone interact. energy: -0.387 local terms energy: -232.870622 where: bonds (distance) C4'-P energy: -47.386 bonds (distance) P-C4' energy: -46.196 flat angles C4'-P-C4' energy: -48.882 flat angles P-C4'-P energy: -33.541 tors. eta vs tors. theta energy: -56.866 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -613.089301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.089301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.797654 (E_RNA) where: Base-Base interactions energy: -404.461 where: short stacking energy: -180.683 Base-Backbone interact. energy: 0.383 local terms energy: -209.719885 where: bonds (distance) C4'-P energy: -41.865 bonds (distance) P-C4' energy: -46.304 flat angles C4'-P-C4' energy: -46.840 flat angles P-C4'-P energy: -25.097 tors. eta vs tors. theta energy: -49.614 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -564.172537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.172537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.629855 (E_RNA) where: Base-Base interactions energy: -363.424 where: short stacking energy: -156.221 Base-Backbone interact. energy: -0.768 local terms energy: -202.437752 where: bonds (distance) C4'-P energy: -51.065 bonds (distance) P-C4' energy: -41.247 flat angles C4'-P-C4' energy: -43.054 flat angles P-C4'-P energy: -29.804 tors. eta vs tors. theta energy: -37.269 Dist. restrs. and SS energy: 2.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -498.186885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.186885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.811866 (E_RNA) where: Base-Base interactions energy: -303.698 where: short stacking energy: -137.762 Base-Backbone interact. energy: 1.166 local terms energy: -196.279771 where: bonds (distance) C4'-P energy: -39.534 bonds (distance) P-C4' energy: -40.470 flat angles C4'-P-C4' energy: -51.388 flat angles P-C4'-P energy: -27.558 tors. eta vs tors. theta energy: -37.331 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -477.753706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.753706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.266890 (E_RNA) where: Base-Base interactions energy: -299.326 where: short stacking energy: -141.361 Base-Backbone interact. energy: -0.640 local terms energy: -178.300366 where: bonds (distance) C4'-P energy: -44.164 bonds (distance) P-C4' energy: -44.157 flat angles C4'-P-C4' energy: -38.689 flat angles P-C4'-P energy: -27.933 tors. eta vs tors. theta energy: -23.358 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -455.483129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.483129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.651222 (E_RNA) where: Base-Base interactions energy: -291.428 where: short stacking energy: -137.667 Base-Backbone interact. energy: 1.785 local terms energy: -167.008233 where: bonds (distance) C4'-P energy: -36.134 bonds (distance) P-C4' energy: -41.164 flat angles C4'-P-C4' energy: -40.746 flat angles P-C4'-P energy: -20.662 tors. eta vs tors. theta energy: -28.302 Dist. restrs. and SS energy: 1.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -453.307958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.307958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.744022 (E_RNA) where: Base-Base interactions energy: -294.716 where: short stacking energy: -131.995 Base-Backbone interact. energy: -0.768 local terms energy: -158.260216 where: bonds (distance) C4'-P energy: -38.230 bonds (distance) P-C4' energy: -32.182 flat angles C4'-P-C4' energy: -34.122 flat angles P-C4'-P energy: -22.244 tors. eta vs tors. theta energy: -31.483 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -420.619638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.619638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.389661 (E_RNA) where: Base-Base interactions energy: -264.005 where: short stacking energy: -114.456 Base-Backbone interact. energy: 0.755 local terms energy: -160.140349 where: bonds (distance) C4'-P energy: -26.670 bonds (distance) P-C4' energy: -33.158 flat angles C4'-P-C4' energy: -45.311 flat angles P-C4'-P energy: -30.019 tors. eta vs tors. theta energy: -24.982 Dist. restrs. and SS energy: 2.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -718.493838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.493838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.892911 (E_RNA) where: Base-Base interactions energy: -477.694 where: short stacking energy: -199.743 Base-Backbone interact. energy: -2.519 local terms energy: -239.679887 where: bonds (distance) C4'-P energy: -50.373 bonds (distance) P-C4' energy: -49.151 flat angles C4'-P-C4' energy: -51.584 flat angles P-C4'-P energy: -27.373 tors. eta vs tors. theta energy: -61.199 Dist. restrs. and SS energy: 1.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -680.906971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.906971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.232448 (E_RNA) where: Base-Base interactions energy: -458.516 where: short stacking energy: -200.725 Base-Backbone interact. energy: -3.341 local terms energy: -219.375981 where: bonds (distance) C4'-P energy: -45.007 bonds (distance) P-C4' energy: -40.370 flat angles C4'-P-C4' energy: -47.253 flat angles P-C4'-P energy: -30.197 tors. eta vs tors. theta energy: -56.549 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -642.721220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.721220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.801070 (E_RNA) where: Base-Base interactions energy: -422.169 where: short stacking energy: -196.302 Base-Backbone interact. energy: 0.353 local terms energy: -220.984323 where: bonds (distance) C4'-P energy: -38.191 bonds (distance) P-C4' energy: -45.244 flat angles C4'-P-C4' energy: -51.766 flat angles P-C4'-P energy: -25.369 tors. eta vs tors. theta energy: -60.415 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -626.609541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.609541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.006846 (E_RNA) where: Base-Base interactions energy: -400.042 where: short stacking energy: -188.898 Base-Backbone interact. energy: -0.340 local terms energy: -226.625397 where: bonds (distance) C4'-P energy: -41.725 bonds (distance) P-C4' energy: -44.020 flat angles C4'-P-C4' energy: -45.559 flat angles P-C4'-P energy: -34.186 tors. eta vs tors. theta energy: -61.135 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -595.049895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.049895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.483578 (E_RNA) where: Base-Base interactions energy: -382.914 where: short stacking energy: -178.862 Base-Backbone interact. energy: -0.408 local terms energy: -212.161145 where: bonds (distance) C4'-P energy: -47.928 bonds (distance) P-C4' energy: -41.753 flat angles C4'-P-C4' energy: -45.809 flat angles P-C4'-P energy: -26.941 tors. eta vs tors. theta energy: -49.730 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -496.541140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.541140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.683946 (E_RNA) where: Base-Base interactions energy: -303.606 where: short stacking energy: -154.206 Base-Backbone interact. energy: 2.155 local terms energy: -195.233733 where: bonds (distance) C4'-P energy: -37.833 bonds (distance) P-C4' energy: -38.245 flat angles C4'-P-C4' energy: -48.263 flat angles P-C4'-P energy: -29.640 tors. eta vs tors. theta energy: -41.253 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -501.970050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.970050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.389378 (E_RNA) where: Base-Base interactions energy: -310.750 where: short stacking energy: -146.875 Base-Backbone interact. energy: 0.600 local terms energy: -192.239243 where: bonds (distance) C4'-P energy: -43.933 bonds (distance) P-C4' energy: -46.619 flat angles C4'-P-C4' energy: -46.959 flat angles P-C4'-P energy: -25.406 tors. eta vs tors. theta energy: -29.322 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -451.553364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.553364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.122486 (E_RNA) where: Base-Base interactions energy: -275.735 where: short stacking energy: -134.009 Base-Backbone interact. energy: -2.048 local terms energy: -174.339318 where: bonds (distance) C4'-P energy: -31.487 bonds (distance) P-C4' energy: -44.754 flat angles C4'-P-C4' energy: -47.128 flat angles P-C4'-P energy: -26.805 tors. eta vs tors. theta energy: -24.166 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -442.979129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.979129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.116112 (E_RNA) where: Base-Base interactions energy: -268.897 where: short stacking energy: -122.220 Base-Backbone interact. energy: -1.371 local terms energy: -173.848873 where: bonds (distance) C4'-P energy: -37.855 bonds (distance) P-C4' energy: -40.508 flat angles C4'-P-C4' energy: -38.437 flat angles P-C4'-P energy: -28.419 tors. eta vs tors. theta energy: -28.630 Dist. restrs. and SS energy: 1.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -415.672779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.672779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.717272 (E_RNA) where: Base-Base interactions energy: -253.828 where: short stacking energy: -126.821 Base-Backbone interact. energy: -0.735 local terms energy: -162.154303 where: bonds (distance) C4'-P energy: -35.815 bonds (distance) P-C4' energy: -33.190 flat angles C4'-P-C4' energy: -42.640 flat angles P-C4'-P energy: -35.287 tors. eta vs tors. theta energy: -15.222 Dist. restrs. and SS energy: 1.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -714.414782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.414782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.864333 (E_RNA) where: Base-Base interactions energy: -485.568 where: short stacking energy: -221.938 Base-Backbone interact. energy: -0.649 local terms energy: -228.646976 where: bonds (distance) C4'-P energy: -49.982 bonds (distance) P-C4' energy: -38.417 flat angles C4'-P-C4' energy: -47.900 flat angles P-C4'-P energy: -29.733 tors. eta vs tors. theta energy: -62.615 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -690.752938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.752938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.270615 (E_RNA) where: Base-Base interactions energy: -459.872 where: short stacking energy: -217.851 Base-Backbone interact. energy: 0.885 local terms energy: -232.283803 where: bonds (distance) C4'-P energy: -45.969 bonds (distance) P-C4' energy: -45.375 flat angles C4'-P-C4' energy: -49.066 flat angles P-C4'-P energy: -28.390 tors. eta vs tors. theta energy: -63.484 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -639.000122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.000122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.467155 (E_RNA) where: Base-Base interactions energy: -416.732 where: short stacking energy: -196.269 Base-Backbone interact. energy: -0.430 local terms energy: -222.305217 where: bonds (distance) C4'-P energy: -44.894 bonds (distance) P-C4' energy: -43.622 flat angles C4'-P-C4' energy: -45.400 flat angles P-C4'-P energy: -26.942 tors. eta vs tors. theta energy: -61.447 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -570.046161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.046161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.283375 (E_RNA) where: Base-Base interactions energy: -366.323 where: short stacking energy: -170.197 Base-Backbone interact. energy: -0.423 local terms energy: -203.537160 where: bonds (distance) C4'-P energy: -37.139 bonds (distance) P-C4' energy: -49.896 flat angles C4'-P-C4' energy: -44.931 flat angles P-C4'-P energy: -27.838 tors. eta vs tors. theta energy: -43.734 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -604.492164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.492164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.450538 (E_RNA) where: Base-Base interactions energy: -396.561 where: short stacking energy: -184.055 Base-Backbone interact. energy: -1.037 local terms energy: -207.852539 where: bonds (distance) C4'-P energy: -45.630 bonds (distance) P-C4' energy: -37.426 flat angles C4'-P-C4' energy: -45.761 flat angles P-C4'-P energy: -24.521 tors. eta vs tors. theta energy: -54.516 Dist. restrs. and SS energy: 0.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -483.031415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.031415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.871635 (E_RNA) where: Base-Base interactions energy: -290.115 where: short stacking energy: -152.397 Base-Backbone interact. energy: -1.290 local terms energy: -192.465744 where: bonds (distance) C4'-P energy: -43.659 bonds (distance) P-C4' energy: -49.788 flat angles C4'-P-C4' energy: -33.617 flat angles P-C4'-P energy: -30.415 tors. eta vs tors. theta energy: -34.987 Dist. restrs. and SS energy: 0.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -495.484367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.484367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.626405 (E_RNA) where: Base-Base interactions energy: -312.731 where: short stacking energy: -138.040 Base-Backbone interact. energy: 0.705 local terms energy: -185.600924 where: bonds (distance) C4'-P energy: -46.645 bonds (distance) P-C4' energy: -36.795 flat angles C4'-P-C4' energy: -45.513 flat angles P-C4'-P energy: -29.614 tors. eta vs tors. theta energy: -27.035 Dist. restrs. and SS energy: 2.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -440.185907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.185907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.987557 (E_RNA) where: Base-Base interactions energy: -273.317 where: short stacking energy: -124.046 Base-Backbone interact. energy: -1.265 local terms energy: -166.405728 where: bonds (distance) C4'-P energy: -44.425 bonds (distance) P-C4' energy: -31.796 flat angles C4'-P-C4' energy: -36.273 flat angles P-C4'-P energy: -24.828 tors. eta vs tors. theta energy: -29.085 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -423.756933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.756933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.984549 (E_RNA) where: Base-Base interactions energy: -268.617 where: short stacking energy: -118.911 Base-Backbone interact. energy: -1.390 local terms energy: -154.977674 where: bonds (distance) C4'-P energy: -44.965 bonds (distance) P-C4' energy: -33.504 flat angles C4'-P-C4' energy: -29.814 flat angles P-C4'-P energy: -25.425 tors. eta vs tors. theta energy: -21.270 Dist. restrs. and SS energy: 1.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -422.454939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.454939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.830651 (E_RNA) where: Base-Base interactions energy: -263.637 where: short stacking energy: -116.698 Base-Backbone interact. energy: 4.901 local terms energy: -164.094734 where: bonds (distance) C4'-P energy: -36.318 bonds (distance) P-C4' energy: -31.840 flat angles C4'-P-C4' energy: -50.080 flat angles P-C4'-P energy: -20.740 tors. eta vs tors. theta energy: -25.116 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -718.997692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.997692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.554179 (E_RNA) where: Base-Base interactions energy: -471.896 where: short stacking energy: -220.410 Base-Backbone interact. energy: -2.379 local terms energy: -245.279460 where: bonds (distance) C4'-P energy: -42.398 bonds (distance) P-C4' energy: -52.677 flat angles C4'-P-C4' energy: -48.281 flat angles P-C4'-P energy: -32.161 tors. eta vs tors. theta energy: -69.763 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -661.810779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.810779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.402859 (E_RNA) where: Base-Base interactions energy: -417.390 where: short stacking energy: -209.442 Base-Backbone interact. energy: -1.074 local terms energy: -243.939242 where: bonds (distance) C4'-P energy: -49.635 bonds (distance) P-C4' energy: -46.880 flat angles C4'-P-C4' energy: -57.908 flat angles P-C4'-P energy: -31.524 tors. eta vs tors. theta energy: -57.993 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -663.156217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.156217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.962919 (E_RNA) where: Base-Base interactions energy: -440.408 where: short stacking energy: -209.897 Base-Backbone interact. energy: -1.457 local terms energy: -222.098189 where: bonds (distance) C4'-P energy: -43.863 bonds (distance) P-C4' energy: -44.313 flat angles C4'-P-C4' energy: -44.381 flat angles P-C4'-P energy: -29.495 tors. eta vs tors. theta energy: -60.047 Dist. restrs. and SS energy: 0.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -595.940303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.940303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.341139 (E_RNA) where: Base-Base interactions energy: -371.959 where: short stacking energy: -184.616 Base-Backbone interact. energy: -1.291 local terms energy: -223.091862 where: bonds (distance) C4'-P energy: -47.422 bonds (distance) P-C4' energy: -48.962 flat angles C4'-P-C4' energy: -50.695 flat angles P-C4'-P energy: -23.390 tors. eta vs tors. theta energy: -52.623 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -588.997721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.997721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.200867 (E_RNA) where: Base-Base interactions energy: -384.854 where: short stacking energy: -156.746 Base-Backbone interact. energy: -1.309 local terms energy: -203.038488 where: bonds (distance) C4'-P energy: -43.587 bonds (distance) P-C4' energy: -39.954 flat angles C4'-P-C4' energy: -45.682 flat angles P-C4'-P energy: -30.096 tors. eta vs tors. theta energy: -43.719 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -504.219071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.219071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.405167 (E_RNA) where: Base-Base interactions energy: -304.637 where: short stacking energy: -150.598 Base-Backbone interact. energy: 0.201 local terms energy: -199.969614 where: bonds (distance) C4'-P energy: -44.754 bonds (distance) P-C4' energy: -53.474 flat angles C4'-P-C4' energy: -40.745 flat angles P-C4'-P energy: -25.688 tors. eta vs tors. theta energy: -35.309 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -468.055798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.055798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.396826 (E_RNA) where: Base-Base interactions energy: -277.796 where: short stacking energy: -147.475 Base-Backbone interact. energy: -1.010 local terms energy: -189.590941 where: bonds (distance) C4'-P energy: -49.570 bonds (distance) P-C4' energy: -42.340 flat angles C4'-P-C4' energy: -40.762 flat angles P-C4'-P energy: -33.660 tors. eta vs tors. theta energy: -23.259 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -441.702559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.702559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.628070 (E_RNA) where: Base-Base interactions energy: -265.943 where: short stacking energy: -126.027 Base-Backbone interact. energy: -0.618 local terms energy: -176.067923 where: bonds (distance) C4'-P energy: -35.023 bonds (distance) P-C4' energy: -41.020 flat angles C4'-P-C4' energy: -52.584 flat angles P-C4'-P energy: -24.670 tors. eta vs tors. theta energy: -22.771 Dist. restrs. and SS energy: 0.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -430.163937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.163937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.551326 (E_RNA) where: Base-Base interactions energy: -259.382 where: short stacking energy: -119.451 Base-Backbone interact. energy: -0.630 local terms energy: -170.538901 where: bonds (distance) C4'-P energy: -48.333 bonds (distance) P-C4' energy: -43.170 flat angles C4'-P-C4' energy: -39.228 flat angles P-C4'-P energy: -23.515 tors. eta vs tors. theta energy: -16.293 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -441.377873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.377873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.767102 (E_RNA) where: Base-Base interactions energy: -283.487 where: short stacking energy: -127.362 Base-Backbone interact. energy: 1.852 local terms energy: -160.132741 where: bonds (distance) C4'-P energy: -38.592 bonds (distance) P-C4' energy: -34.746 flat angles C4'-P-C4' energy: -35.353 flat angles P-C4'-P energy: -23.087 tors. eta vs tors. theta energy: -28.354 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -717.085183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.085183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.836324 (E_RNA) where: Base-Base interactions energy: -468.766 where: short stacking energy: -214.045 Base-Backbone interact. energy: -1.149 local terms energy: -248.921112 where: bonds (distance) C4'-P energy: -49.468 bonds (distance) P-C4' energy: -47.569 flat angles C4'-P-C4' energy: -51.757 flat angles P-C4'-P energy: -36.472 tors. eta vs tors. theta energy: -63.655 Dist. restrs. and SS energy: 1.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -675.989055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.989055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.263386 (E_RNA) where: Base-Base interactions energy: -440.718 where: short stacking energy: -217.522 Base-Backbone interact. energy: -0.404 local terms energy: -235.140669 where: bonds (distance) C4'-P energy: -46.832 bonds (distance) P-C4' energy: -35.731 flat angles C4'-P-C4' energy: -48.263 flat angles P-C4'-P energy: -36.848 tors. eta vs tors. theta energy: -67.467 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -655.435980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.435980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.654584 (E_RNA) where: Base-Base interactions energy: -420.924 where: short stacking energy: -185.704 Base-Backbone interact. energy: -2.596 local terms energy: -232.134918 where: bonds (distance) C4'-P energy: -49.735 bonds (distance) P-C4' energy: -45.907 flat angles C4'-P-C4' energy: -50.782 flat angles P-C4'-P energy: -32.421 tors. eta vs tors. theta energy: -53.291 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -561.713698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.713698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.173099 (E_RNA) where: Base-Base interactions energy: -338.623 where: short stacking energy: -163.729 Base-Backbone interact. energy: -1.025 local terms energy: -222.525637 where: bonds (distance) C4'-P energy: -43.304 bonds (distance) P-C4' energy: -51.463 flat angles C4'-P-C4' energy: -46.609 flat angles P-C4'-P energy: -36.345 tors. eta vs tors. theta energy: -44.804 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -564.982791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.982791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.278069 (E_RNA) where: Base-Base interactions energy: -372.691 where: short stacking energy: -158.434 Base-Backbone interact. energy: -1.312 local terms energy: -191.274336 where: bonds (distance) C4'-P energy: -42.695 bonds (distance) P-C4' energy: -43.712 flat angles C4'-P-C4' energy: -33.723 flat angles P-C4'-P energy: -28.204 tors. eta vs tors. theta energy: -42.940 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -528.684147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.684147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.158354 (E_RNA) where: Base-Base interactions energy: -334.513 where: short stacking energy: -154.382 Base-Backbone interact. energy: -0.827 local terms energy: -193.818185 where: bonds (distance) C4'-P energy: -37.314 bonds (distance) P-C4' energy: -41.397 flat angles C4'-P-C4' energy: -44.054 flat angles P-C4'-P energy: -22.640 tors. eta vs tors. theta energy: -48.413 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -498.268774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.268774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.360569 (E_RNA) where: Base-Base interactions energy: -297.310 where: short stacking energy: -136.737 Base-Backbone interact. energy: 1.872 local terms energy: -202.922308 where: bonds (distance) C4'-P energy: -42.825 bonds (distance) P-C4' energy: -43.774 flat angles C4'-P-C4' energy: -45.554 flat angles P-C4'-P energy: -34.289 tors. eta vs tors. theta energy: -36.481 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -460.551859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.551859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.213161 (E_RNA) where: Base-Base interactions energy: -277.241 where: short stacking energy: -130.100 Base-Backbone interact. energy: -0.902 local terms energy: -183.070572 where: bonds (distance) C4'-P energy: -40.545 bonds (distance) P-C4' energy: -44.325 flat angles C4'-P-C4' energy: -37.825 flat angles P-C4'-P energy: -28.469 tors. eta vs tors. theta energy: -31.907 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -420.077466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.077466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.279999 (E_RNA) where: Base-Base interactions energy: -248.610 where: short stacking energy: -115.334 Base-Backbone interact. energy: -0.406 local terms energy: -173.263994 where: bonds (distance) C4'-P energy: -29.367 bonds (distance) P-C4' energy: -45.395 flat angles C4'-P-C4' energy: -39.862 flat angles P-C4'-P energy: -30.624 tors. eta vs tors. theta energy: -28.016 Dist. restrs. and SS energy: 2.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -427.950879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.950879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.049575 (E_RNA) where: Base-Base interactions energy: -264.843 where: short stacking energy: -118.520 Base-Backbone interact. energy: 0.432 local terms energy: -164.638460 where: bonds (distance) C4'-P energy: -39.208 bonds (distance) P-C4' energy: -49.959 flat angles C4'-P-C4' energy: -26.650 flat angles P-C4'-P energy: -23.634 tors. eta vs tors. theta energy: -25.188 Dist. restrs. and SS energy: 1.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -716.174374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.174374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.635825 (E_RNA) where: Base-Base interactions energy: -479.837 where: short stacking energy: -209.078 Base-Backbone interact. energy: -1.809 local terms energy: -234.989719 where: bonds (distance) C4'-P energy: -35.132 bonds (distance) P-C4' energy: -48.165 flat angles C4'-P-C4' energy: -45.354 flat angles P-C4'-P energy: -41.335 tors. eta vs tors. theta energy: -65.003 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -652.618924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.618924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.881333 (E_RNA) where: Base-Base interactions energy: -421.866 where: short stacking energy: -197.295 Base-Backbone interact. energy: -0.034 local terms energy: -230.981736 where: bonds (distance) C4'-P energy: -36.537 bonds (distance) P-C4' energy: -47.010 flat angles C4'-P-C4' energy: -49.702 flat angles P-C4'-P energy: -35.931 tors. eta vs tors. theta energy: -61.801 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -653.686866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.686866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.062179 (E_RNA) where: Base-Base interactions energy: -436.212 where: short stacking energy: -201.044 Base-Backbone interact. energy: -1.772 local terms energy: -216.077467 where: bonds (distance) C4'-P energy: -42.425 bonds (distance) P-C4' energy: -41.749 flat angles C4'-P-C4' energy: -43.319 flat angles P-C4'-P energy: -27.603 tors. eta vs tors. theta energy: -60.982 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -597.250968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.250968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.234418 (E_RNA) where: Base-Base interactions energy: -397.931 where: short stacking energy: -183.161 Base-Backbone interact. energy: -0.568 local terms energy: -199.735539 where: bonds (distance) C4'-P energy: -44.862 bonds (distance) P-C4' energy: -47.373 flat angles C4'-P-C4' energy: -36.941 flat angles P-C4'-P energy: -24.151 tors. eta vs tors. theta energy: -46.407 Dist. restrs. and SS energy: 0.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -587.150065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.150065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.696296 (E_RNA) where: Base-Base interactions energy: -379.738 where: short stacking energy: -185.198 Base-Backbone interact. energy: -1.172 local terms energy: -206.786089 where: bonds (distance) C4'-P energy: -38.896 bonds (distance) P-C4' energy: -37.530 flat angles C4'-P-C4' energy: -48.252 flat angles P-C4'-P energy: -26.539 tors. eta vs tors. theta energy: -55.570 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -502.199306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.199306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.627874 (E_RNA) where: Base-Base interactions energy: -295.859 where: short stacking energy: -138.532 Base-Backbone interact. energy: -0.767 local terms energy: -206.001427 where: bonds (distance) C4'-P energy: -47.808 bonds (distance) P-C4' energy: -43.992 flat angles C4'-P-C4' energy: -49.029 flat angles P-C4'-P energy: -31.998 tors. eta vs tors. theta energy: -33.175 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -491.138393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.138393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.335737 (E_RNA) where: Base-Base interactions energy: -297.307 where: short stacking energy: -132.522 Base-Backbone interact. energy: 0.369 local terms energy: -194.397810 where: bonds (distance) C4'-P energy: -46.551 bonds (distance) P-C4' energy: -47.473 flat angles C4'-P-C4' energy: -42.562 flat angles P-C4'-P energy: -21.922 tors. eta vs tors. theta energy: -35.890 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -479.943738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.943738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.412888 (E_RNA) where: Base-Base interactions energy: -290.054 where: short stacking energy: -152.119 Base-Backbone interact. energy: -0.664 local terms energy: -189.694572 where: bonds (distance) C4'-P energy: -36.488 bonds (distance) P-C4' energy: -31.365 flat angles C4'-P-C4' energy: -47.557 flat angles P-C4'-P energy: -31.947 tors. eta vs tors. theta energy: -42.337 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -414.867236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.867236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.734714 (E_RNA) where: Base-Base interactions energy: -245.062 where: short stacking energy: -106.642 Base-Backbone interact. energy: -0.275 local terms energy: -170.397779 where: bonds (distance) C4'-P energy: -37.257 bonds (distance) P-C4' energy: -40.102 flat angles C4'-P-C4' energy: -42.412 flat angles P-C4'-P energy: -30.112 tors. eta vs tors. theta energy: -20.515 Dist. restrs. and SS energy: 0.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -426.898139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.898139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.002751 (E_RNA) where: Base-Base interactions energy: -268.816 where: short stacking energy: -121.280 Base-Backbone interact. energy: 1.228 local terms energy: -159.415133 where: bonds (distance) C4'-P energy: -28.347 bonds (distance) P-C4' energy: -39.564 flat angles C4'-P-C4' energy: -30.531 flat angles P-C4'-P energy: -29.623 tors. eta vs tors. theta energy: -31.350 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -714.794907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.794907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.254664 (E_RNA) where: Base-Base interactions energy: -464.529 where: short stacking energy: -207.006 Base-Backbone interact. energy: -3.600 local terms energy: -247.125880 where: bonds (distance) C4'-P energy: -46.734 bonds (distance) P-C4' energy: -50.016 flat angles C4'-P-C4' energy: -51.723 flat angles P-C4'-P energy: -33.386 tors. eta vs tors. theta energy: -65.266 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -653.547410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.547410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.454317 (E_RNA) where: Base-Base interactions energy: -425.199 where: short stacking energy: -202.689 Base-Backbone interact. energy: -1.510 local terms energy: -228.745921 where: bonds (distance) C4'-P energy: -45.619 bonds (distance) P-C4' energy: -48.185 flat angles C4'-P-C4' energy: -42.607 flat angles P-C4'-P energy: -30.955 tors. eta vs tors. theta energy: -61.380 Dist. restrs. and SS energy: 1.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -688.852903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.852903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.071756 (E_RNA) where: Base-Base interactions energy: -443.044 where: short stacking energy: -228.817 Base-Backbone interact. energy: -1.151 local terms energy: -244.876706 where: bonds (distance) C4'-P energy: -49.583 bonds (distance) P-C4' energy: -48.456 flat angles C4'-P-C4' energy: -49.643 flat angles P-C4'-P energy: -31.240 tors. eta vs tors. theta energy: -65.955 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -548.011695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.011695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.578417 (E_RNA) where: Base-Base interactions energy: -335.160 where: short stacking energy: -162.702 Base-Backbone interact. energy: -0.796 local terms energy: -212.623124 where: bonds (distance) C4'-P energy: -41.899 bonds (distance) P-C4' energy: -52.503 flat angles C4'-P-C4' energy: -42.049 flat angles P-C4'-P energy: -33.080 tors. eta vs tors. theta energy: -43.092 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -557.251965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.251965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.033963 (E_RNA) where: Base-Base interactions energy: -372.704 where: short stacking energy: -171.799 Base-Backbone interact. energy: 1.601 local terms energy: -186.931504 where: bonds (distance) C4'-P energy: -43.042 bonds (distance) P-C4' energy: -39.747 flat angles C4'-P-C4' energy: -42.700 flat angles P-C4'-P energy: -22.869 tors. eta vs tors. theta energy: -38.574 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -494.894395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.894395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.269018 (E_RNA) where: Base-Base interactions energy: -303.649 where: short stacking energy: -147.920 Base-Backbone interact. energy: 1.062 local terms energy: -193.682397 where: bonds (distance) C4'-P energy: -47.620 bonds (distance) P-C4' energy: -40.043 flat angles C4'-P-C4' energy: -41.326 flat angles P-C4'-P energy: -25.249 tors. eta vs tors. theta energy: -39.444 Dist. restrs. and SS energy: 1.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -491.023367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.023367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.295779 (E_RNA) where: Base-Base interactions energy: -291.099 where: short stacking energy: -142.207 Base-Backbone interact. energy: 0.096 local terms energy: -200.293057 where: bonds (distance) C4'-P energy: -45.605 bonds (distance) P-C4' energy: -47.758 flat angles C4'-P-C4' energy: -32.982 flat angles P-C4'-P energy: -36.903 tors. eta vs tors. theta energy: -37.046 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -458.805483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.805483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.901652 (E_RNA) where: Base-Base interactions energy: -286.037 where: short stacking energy: -126.015 Base-Backbone interact. energy: 2.042 local terms energy: -175.906697 where: bonds (distance) C4'-P energy: -42.926 bonds (distance) P-C4' energy: -42.847 flat angles C4'-P-C4' energy: -41.372 flat angles P-C4'-P energy: -22.859 tors. eta vs tors. theta energy: -25.903 Dist. restrs. and SS energy: 1.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -453.482739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.482739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.745412 (E_RNA) where: Base-Base interactions energy: -268.977 where: short stacking energy: -126.539 Base-Backbone interact. energy: -0.206 local terms energy: -184.561668 where: bonds (distance) C4'-P energy: -45.868 bonds (distance) P-C4' energy: -35.640 flat angles C4'-P-C4' energy: -42.038 flat angles P-C4'-P energy: -25.830 tors. eta vs tors. theta energy: -35.186 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -429.663992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.663992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.966456 (E_RNA) where: Base-Base interactions energy: -249.178 where: short stacking energy: -107.038 Base-Backbone interact. energy: 0.277 local terms energy: -181.065006 where: bonds (distance) C4'-P energy: -41.920 bonds (distance) P-C4' energy: -47.370 flat angles C4'-P-C4' energy: -37.822 flat angles P-C4'-P energy: -38.354 tors. eta vs tors. theta energy: -15.599 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -716.585322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.585322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.036067 (E_RNA) where: Base-Base interactions energy: -480.665 where: short stacking energy: -216.355 Base-Backbone interact. energy: -1.582 local terms energy: -234.789161 where: bonds (distance) C4'-P energy: -40.091 bonds (distance) P-C4' energy: -51.253 flat angles C4'-P-C4' energy: -48.535 flat angles P-C4'-P energy: -33.324 tors. eta vs tors. theta energy: -61.586 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -714.034218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.034218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.074644 (E_RNA) where: Base-Base interactions energy: -495.554 where: short stacking energy: -214.623 Base-Backbone interact. energy: -2.093 local terms energy: -216.427562 where: bonds (distance) C4'-P energy: -41.095 bonds (distance) P-C4' energy: -36.850 flat angles C4'-P-C4' energy: -41.443 flat angles P-C4'-P energy: -31.847 tors. eta vs tors. theta energy: -65.193 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -639.391412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.391412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.583150 (E_RNA) where: Base-Base interactions energy: -418.282 where: short stacking energy: -205.853 Base-Backbone interact. energy: -0.527 local terms energy: -220.773281 where: bonds (distance) C4'-P energy: -31.317 bonds (distance) P-C4' energy: -43.520 flat angles C4'-P-C4' energy: -50.587 flat angles P-C4'-P energy: -36.504 tors. eta vs tors. theta energy: -58.846 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -578.078555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.078555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.771558 (E_RNA) where: Base-Base interactions energy: -359.836 where: short stacking energy: -176.897 Base-Backbone interact. energy: -0.099 local terms energy: -218.836020 where: bonds (distance) C4'-P energy: -48.835 bonds (distance) P-C4' energy: -45.507 flat angles C4'-P-C4' energy: -48.662 flat angles P-C4'-P energy: -31.851 tors. eta vs tors. theta energy: -43.981 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -564.874152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.874152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.443380 (E_RNA) where: Base-Base interactions energy: -365.280 where: short stacking energy: -168.390 Base-Backbone interact. energy: 0.716 local terms energy: -200.879753 where: bonds (distance) C4'-P energy: -41.680 bonds (distance) P-C4' energy: -42.127 flat angles C4'-P-C4' energy: -47.142 flat angles P-C4'-P energy: -30.527 tors. eta vs tors. theta energy: -39.404 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -544.903919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.903919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.233471 (E_RNA) where: Base-Base interactions energy: -329.333 where: short stacking energy: -156.453 Base-Backbone interact. energy: -0.638 local terms energy: -215.261966 where: bonds (distance) C4'-P energy: -43.225 bonds (distance) P-C4' energy: -51.735 flat angles C4'-P-C4' energy: -55.303 flat angles P-C4'-P energy: -24.903 tors. eta vs tors. theta energy: -40.096 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -505.571883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.571883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.354288 (E_RNA) where: Base-Base interactions energy: -306.037 where: short stacking energy: -161.755 Base-Backbone interact. energy: 0.807 local terms energy: -201.124019 where: bonds (distance) C4'-P energy: -47.010 bonds (distance) P-C4' energy: -39.140 flat angles C4'-P-C4' energy: -42.584 flat angles P-C4'-P energy: -26.187 tors. eta vs tors. theta energy: -46.203 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -465.226804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.226804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.427236 (E_RNA) where: Base-Base interactions energy: -286.084 where: short stacking energy: -132.723 Base-Backbone interact. energy: -0.080 local terms energy: -180.263782 where: bonds (distance) C4'-P energy: -34.129 bonds (distance) P-C4' energy: -39.398 flat angles C4'-P-C4' energy: -41.221 flat angles P-C4'-P energy: -34.259 tors. eta vs tors. theta energy: -31.257 Dist. restrs. and SS energy: 1.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -496.119438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.119438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.726764 (E_RNA) where: Base-Base interactions energy: -305.073 where: short stacking energy: -143.771 Base-Backbone interact. energy: -0.787 local terms energy: -190.866828 where: bonds (distance) C4'-P energy: -42.556 bonds (distance) P-C4' energy: -48.032 flat angles C4'-P-C4' energy: -39.900 flat angles P-C4'-P energy: -19.541 tors. eta vs tors. theta energy: -40.837 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -435.796433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.796433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.172690 (E_RNA) where: Base-Base interactions energy: -260.305 where: short stacking energy: -120.161 Base-Backbone interact. energy: -0.560 local terms energy: -175.307972 where: bonds (distance) C4'-P energy: -37.898 bonds (distance) P-C4' energy: -39.925 flat angles C4'-P-C4' energy: -46.948 flat angles P-C4'-P energy: -25.098 tors. eta vs tors. theta energy: -25.438 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -721.186639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.186639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.520213 (E_RNA) where: Base-Base interactions energy: -489.486 where: short stacking energy: -233.521 Base-Backbone interact. energy: -2.255 local terms energy: -230.779282 where: bonds (distance) C4'-P energy: -40.252 bonds (distance) P-C4' energy: -39.945 flat angles C4'-P-C4' energy: -52.961 flat angles P-C4'-P energy: -27.734 tors. eta vs tors. theta energy: -69.887 Dist. restrs. and SS energy: 1.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -711.746293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.746293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.182012 (E_RNA) where: Base-Base interactions energy: -476.126 where: short stacking energy: -215.888 Base-Backbone interact. energy: -0.707 local terms energy: -235.349263 where: bonds (distance) C4'-P energy: -44.283 bonds (distance) P-C4' energy: -41.292 flat angles C4'-P-C4' energy: -51.387 flat angles P-C4'-P energy: -23.651 tors. eta vs tors. theta energy: -74.736 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -647.801946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.801946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.430520 (E_RNA) where: Base-Base interactions energy: -414.306 where: short stacking energy: -208.946 Base-Backbone interact. energy: -0.555 local terms energy: -233.569369 where: bonds (distance) C4'-P energy: -48.103 bonds (distance) P-C4' energy: -49.447 flat angles C4'-P-C4' energy: -40.841 flat angles P-C4'-P energy: -36.473 tors. eta vs tors. theta energy: -58.706 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -556.250203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.250203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.883131 (E_RNA) where: Base-Base interactions energy: -355.807 where: short stacking energy: -162.644 Base-Backbone interact. energy: 0.051 local terms energy: -201.126740 where: bonds (distance) C4'-P energy: -45.612 bonds (distance) P-C4' energy: -35.295 flat angles C4'-P-C4' energy: -46.917 flat angles P-C4'-P energy: -37.873 tors. eta vs tors. theta energy: -35.429 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -566.419489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.419489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.681510 (E_RNA) where: Base-Base interactions energy: -359.825 where: short stacking energy: -156.718 Base-Backbone interact. energy: -1.682 local terms energy: -205.174424 where: bonds (distance) C4'-P energy: -44.850 bonds (distance) P-C4' energy: -41.166 flat angles C4'-P-C4' energy: -45.696 flat angles P-C4'-P energy: -26.130 tors. eta vs tors. theta energy: -47.333 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -531.757280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.757280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.075756 (E_RNA) where: Base-Base interactions energy: -331.616 where: short stacking energy: -163.790 Base-Backbone interact. energy: 0.363 local terms energy: -200.822985 where: bonds (distance) C4'-P energy: -35.422 bonds (distance) P-C4' energy: -48.178 flat angles C4'-P-C4' energy: -41.660 flat angles P-C4'-P energy: -29.779 tors. eta vs tors. theta energy: -45.784 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -512.669404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.669404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.226133 (E_RNA) where: Base-Base interactions energy: -322.207 where: short stacking energy: -162.213 Base-Backbone interact. energy: -0.716 local terms energy: -190.303350 where: bonds (distance) C4'-P energy: -38.601 bonds (distance) P-C4' energy: -38.364 flat angles C4'-P-C4' energy: -39.639 flat angles P-C4'-P energy: -30.830 tors. eta vs tors. theta energy: -42.869 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -461.243339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.243339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.633243 (E_RNA) where: Base-Base interactions energy: -289.603 where: short stacking energy: -141.161 Base-Backbone interact. energy: -0.120 local terms energy: -171.909942 where: bonds (distance) C4'-P energy: -40.355 bonds (distance) P-C4' energy: -40.089 flat angles C4'-P-C4' energy: -40.594 flat angles P-C4'-P energy: -15.641 tors. eta vs tors. theta energy: -35.230 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -427.756569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.756569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.615688 (E_RNA) where: Base-Base interactions energy: -247.669 where: short stacking energy: -115.739 Base-Backbone interact. energy: -0.598 local terms energy: -180.349156 where: bonds (distance) C4'-P energy: -43.438 bonds (distance) P-C4' energy: -42.691 flat angles C4'-P-C4' energy: -41.684 flat angles P-C4'-P energy: -25.412 tors. eta vs tors. theta energy: -27.125 Dist. restrs. and SS energy: 0.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -446.114231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.114231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.114231 (E_RNA) where: Base-Base interactions energy: -296.426 where: short stacking energy: -127.779 Base-Backbone interact. energy: 1.562 local terms energy: -151.250446 where: bonds (distance) C4'-P energy: -27.153 bonds (distance) P-C4' energy: -28.122 flat angles C4'-P-C4' energy: -38.540 flat angles P-C4'-P energy: -21.847 tors. eta vs tors. theta energy: -35.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -759.796107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.796107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.485004 (E_RNA) where: Base-Base interactions energy: -509.919 where: short stacking energy: -222.620 Base-Backbone interact. energy: -1.769 local terms energy: -248.797351 where: bonds (distance) C4'-P energy: -45.996 bonds (distance) P-C4' energy: -45.660 flat angles C4'-P-C4' energy: -52.821 flat angles P-C4'-P energy: -36.956 tors. eta vs tors. theta energy: -67.365 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -712.484075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.484075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.093303 (E_RNA) where: Base-Base interactions energy: -469.103 where: short stacking energy: -213.117 Base-Backbone interact. energy: -2.632 local terms energy: -241.358406 where: bonds (distance) C4'-P energy: -48.628 bonds (distance) P-C4' energy: -47.606 flat angles C4'-P-C4' energy: -45.723 flat angles P-C4'-P energy: -31.405 tors. eta vs tors. theta energy: -67.996 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -648.182149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.182149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.830561 (E_RNA) where: Base-Base interactions energy: -419.740 where: short stacking energy: -201.578 Base-Backbone interact. energy: 0.391 local terms energy: -230.481770 where: bonds (distance) C4'-P energy: -44.635 bonds (distance) P-C4' energy: -42.567 flat angles C4'-P-C4' energy: -47.927 flat angles P-C4'-P energy: -35.654 tors. eta vs tors. theta energy: -59.699 Dist. restrs. and SS energy: 1.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -561.289444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.289444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.934765 (E_RNA) where: Base-Base interactions energy: -343.541 where: short stacking energy: -171.945 Base-Backbone interact. energy: -0.136 local terms energy: -219.258363 where: bonds (distance) C4'-P energy: -38.309 bonds (distance) P-C4' energy: -49.848 flat angles C4'-P-C4' energy: -51.086 flat angles P-C4'-P energy: -35.072 tors. eta vs tors. theta energy: -44.944 Dist. restrs. and SS energy: 1.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -553.142680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.142680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.011804 (E_RNA) where: Base-Base interactions energy: -342.922 where: short stacking energy: -162.138 Base-Backbone interact. energy: -1.549 local terms energy: -209.540965 where: bonds (distance) C4'-P energy: -45.112 bonds (distance) P-C4' energy: -46.391 flat angles C4'-P-C4' energy: -47.609 flat angles P-C4'-P energy: -23.862 tors. eta vs tors. theta energy: -46.568 Dist. restrs. and SS energy: 0.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -525.242993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.242993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.964540 (E_RNA) where: Base-Base interactions energy: -327.136 where: short stacking energy: -166.168 Base-Backbone interact. energy: -0.341 local terms energy: -198.487735 where: bonds (distance) C4'-P energy: -39.476 bonds (distance) P-C4' energy: -37.839 flat angles C4'-P-C4' energy: -47.597 flat angles P-C4'-P energy: -28.836 tors. eta vs tors. theta energy: -44.740 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -491.896939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.896939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.036217 (E_RNA) where: Base-Base interactions energy: -308.995 where: short stacking energy: -148.748 Base-Backbone interact. energy: 0.327 local terms energy: -183.367876 where: bonds (distance) C4'-P energy: -35.213 bonds (distance) P-C4' energy: -32.232 flat angles C4'-P-C4' energy: -38.531 flat angles P-C4'-P energy: -35.026 tors. eta vs tors. theta energy: -42.365 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -445.592005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.592005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.813546 (E_RNA) where: Base-Base interactions energy: -271.905 where: short stacking energy: -132.625 Base-Backbone interact. energy: -0.963 local terms energy: -172.944754 where: bonds (distance) C4'-P energy: -34.899 bonds (distance) P-C4' energy: -35.342 flat angles C4'-P-C4' energy: -39.895 flat angles P-C4'-P energy: -36.563 tors. eta vs tors. theta energy: -26.246 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -437.504020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.504020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.746809 (E_RNA) where: Base-Base interactions energy: -286.961 where: short stacking energy: -129.475 Base-Backbone interact. energy: -0.850 local terms energy: -149.935712 where: bonds (distance) C4'-P energy: -30.672 bonds (distance) P-C4' energy: -31.783 flat angles C4'-P-C4' energy: -38.869 flat angles P-C4'-P energy: -25.125 tors. eta vs tors. theta energy: -23.485 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -426.722853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.722853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.271539 (E_RNA) where: Base-Base interactions energy: -258.710 where: short stacking energy: -126.771 Base-Backbone interact. energy: -1.420 local terms energy: -167.141326 where: bonds (distance) C4'-P energy: -36.267 bonds (distance) P-C4' energy: -36.253 flat angles C4'-P-C4' energy: -41.940 flat angles P-C4'-P energy: -21.862 tors. eta vs tors. theta energy: -30.820 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -737.506067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.506067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.826452 (E_RNA) where: Base-Base interactions energy: -479.738 where: short stacking energy: -226.954 Base-Backbone interact. energy: -1.907 local terms energy: -256.182149 where: bonds (distance) C4'-P energy: -45.198 bonds (distance) P-C4' energy: -53.892 flat angles C4'-P-C4' energy: -51.591 flat angles P-C4'-P energy: -34.505 tors. eta vs tors. theta energy: -70.996 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -706.437503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.437503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.983662 (E_RNA) where: Base-Base interactions energy: -491.195 where: short stacking energy: -210.213 Base-Backbone interact. energy: -0.806 local terms energy: -214.982597 where: bonds (distance) C4'-P energy: -32.744 bonds (distance) P-C4' energy: -45.368 flat angles C4'-P-C4' energy: -43.016 flat angles P-C4'-P energy: -30.081 tors. eta vs tors. theta energy: -63.774 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -653.331399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.331399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.822902 (E_RNA) where: Base-Base interactions energy: -440.086 where: short stacking energy: -193.009 Base-Backbone interact. energy: -1.348 local terms energy: -213.389033 where: bonds (distance) C4'-P energy: -37.994 bonds (distance) P-C4' energy: -43.218 flat angles C4'-P-C4' energy: -50.577 flat angles P-C4'-P energy: -26.839 tors. eta vs tors. theta energy: -54.760 Dist. restrs. and SS energy: 1.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -557.217828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.217828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.530343 (E_RNA) where: Base-Base interactions energy: -342.917 where: short stacking energy: -183.466 Base-Backbone interact. energy: -0.394 local terms energy: -214.219385 where: bonds (distance) C4'-P energy: -45.640 bonds (distance) P-C4' energy: -36.485 flat angles C4'-P-C4' energy: -47.245 flat angles P-C4'-P energy: -35.685 tors. eta vs tors. theta energy: -49.164 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -549.153389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.153389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.071798 (E_RNA) where: Base-Base interactions energy: -343.259 where: short stacking energy: -170.759 Base-Backbone interact. energy: -0.498 local terms energy: -206.315027 where: bonds (distance) C4'-P energy: -36.618 bonds (distance) P-C4' energy: -44.877 flat angles C4'-P-C4' energy: -50.232 flat angles P-C4'-P energy: -27.511 tors. eta vs tors. theta energy: -47.077 Dist. restrs. and SS energy: 0.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -557.907395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.907395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.296665 (E_RNA) where: Base-Base interactions energy: -355.646 where: short stacking energy: -181.353 Base-Backbone interact. energy: -0.708 local terms energy: -201.942338 where: bonds (distance) C4'-P energy: -31.955 bonds (distance) P-C4' energy: -40.627 flat angles C4'-P-C4' energy: -47.355 flat angles P-C4'-P energy: -28.403 tors. eta vs tors. theta energy: -53.602 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -483.629723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.629723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.173013 (E_RNA) where: Base-Base interactions energy: -290.785 where: short stacking energy: -135.222 Base-Backbone interact. energy: -0.499 local terms energy: -192.888989 where: bonds (distance) C4'-P energy: -51.278 bonds (distance) P-C4' energy: -42.155 flat angles C4'-P-C4' energy: -44.636 flat angles P-C4'-P energy: -23.391 tors. eta vs tors. theta energy: -31.429 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -452.119128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.119128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.147867 (E_RNA) where: Base-Base interactions energy: -281.955 where: short stacking energy: -122.570 Base-Backbone interact. energy: -0.468 local terms energy: -169.724900 where: bonds (distance) C4'-P energy: -40.876 bonds (distance) P-C4' energy: -48.667 flat angles C4'-P-C4' energy: -34.744 flat angles P-C4'-P energy: -18.533 tors. eta vs tors. theta energy: -26.905 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -438.732238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.732238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.267024 (E_RNA) where: Base-Base interactions energy: -269.872 where: short stacking energy: -120.226 Base-Backbone interact. energy: -0.345 local terms energy: -169.050263 where: bonds (distance) C4'-P energy: -34.199 bonds (distance) P-C4' energy: -41.411 flat angles C4'-P-C4' energy: -43.882 flat angles P-C4'-P energy: -24.871 tors. eta vs tors. theta energy: -24.687 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -451.381650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.381650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.882823 (E_RNA) where: Base-Base interactions energy: -277.480 where: short stacking energy: -127.923 Base-Backbone interact. energy: -0.430 local terms energy: -173.973322 where: bonds (distance) C4'-P energy: -43.709 bonds (distance) P-C4' energy: -27.232 flat angles C4'-P-C4' energy: -44.823 flat angles P-C4'-P energy: -23.051 tors. eta vs tors. theta energy: -35.159 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -735.485649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.485649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.425324 (E_RNA) where: Base-Base interactions energy: -484.945 where: short stacking energy: -217.576 Base-Backbone interact. energy: -0.849 local terms energy: -251.631151 where: bonds (distance) C4'-P energy: -44.937 bonds (distance) P-C4' energy: -46.324 flat angles C4'-P-C4' energy: -52.353 flat angles P-C4'-P energy: -34.774 tors. eta vs tors. theta energy: -73.243 Dist. restrs. and SS energy: 1.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -725.954607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.954607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.077350 (E_RNA) where: Base-Base interactions energy: -478.175 where: short stacking energy: -214.860 Base-Backbone interact. energy: -1.854 local terms energy: -246.048652 where: bonds (distance) C4'-P energy: -52.021 bonds (distance) P-C4' energy: -48.203 flat angles C4'-P-C4' energy: -45.147 flat angles P-C4'-P energy: -35.866 tors. eta vs tors. theta energy: -64.812 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -659.201039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.201039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.625784 (E_RNA) where: Base-Base interactions energy: -443.695 where: short stacking energy: -217.577 Base-Backbone interact. energy: 0.491 local terms energy: -216.421544 where: bonds (distance) C4'-P energy: -36.105 bonds (distance) P-C4' energy: -44.284 flat angles C4'-P-C4' energy: -45.349 flat angles P-C4'-P energy: -31.371 tors. eta vs tors. theta energy: -59.312 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -557.919375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.919375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.922633 (E_RNA) where: Base-Base interactions energy: -350.278 where: short stacking energy: -171.216 Base-Backbone interact. energy: -0.022 local terms energy: -208.622837 where: bonds (distance) C4'-P energy: -41.281 bonds (distance) P-C4' energy: -36.956 flat angles C4'-P-C4' energy: -45.169 flat angles P-C4'-P energy: -39.266 tors. eta vs tors. theta energy: -45.950 Dist. restrs. and SS energy: 1.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -534.505923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.505923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.150365 (E_RNA) where: Base-Base interactions energy: -332.867 where: short stacking energy: -164.834 Base-Backbone interact. energy: 1.084 local terms energy: -203.367957 where: bonds (distance) C4'-P energy: -41.812 bonds (distance) P-C4' energy: -41.015 flat angles C4'-P-C4' energy: -48.012 flat angles P-C4'-P energy: -32.780 tors. eta vs tors. theta energy: -39.749 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -531.667905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.667905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.263485 (E_RNA) where: Base-Base interactions energy: -346.369 where: short stacking energy: -167.447 Base-Backbone interact. energy: -0.171 local terms energy: -185.723004 where: bonds (distance) C4'-P energy: -39.016 bonds (distance) P-C4' energy: -36.495 flat angles C4'-P-C4' energy: -46.407 flat angles P-C4'-P energy: -26.216 tors. eta vs tors. theta energy: -37.590 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -538.748310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.748310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.876265 (E_RNA) where: Base-Base interactions energy: -341.372 where: short stacking energy: -153.958 Base-Backbone interact. energy: -0.709 local terms energy: -196.795456 where: bonds (distance) C4'-P energy: -44.439 bonds (distance) P-C4' energy: -37.344 flat angles C4'-P-C4' energy: -47.979 flat angles P-C4'-P energy: -27.795 tors. eta vs tors. theta energy: -39.238 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -479.375712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.375712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.230888 (E_RNA) where: Base-Base interactions energy: -307.426 where: short stacking energy: -150.873 Base-Backbone interact. energy: -2.718 local terms energy: -170.086579 where: bonds (distance) C4'-P energy: -39.462 bonds (distance) P-C4' energy: -33.551 flat angles C4'-P-C4' energy: -40.295 flat angles P-C4'-P energy: -22.157 tors. eta vs tors. theta energy: -34.622 Dist. restrs. and SS energy: 0.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -426.191968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.191968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.518205 (E_RNA) where: Base-Base interactions energy: -257.419 where: short stacking energy: -115.020 Base-Backbone interact. energy: -0.261 local terms energy: -168.837461 where: bonds (distance) C4'-P energy: -39.183 bonds (distance) P-C4' energy: -49.035 flat angles C4'-P-C4' energy: -23.389 flat angles P-C4'-P energy: -26.232 tors. eta vs tors. theta energy: -30.999 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -432.111106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.111106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.163390 (E_RNA) where: Base-Base interactions energy: -257.948 where: short stacking energy: -122.473 Base-Backbone interact. energy: -0.860 local terms energy: -173.355280 where: bonds (distance) C4'-P energy: -45.165 bonds (distance) P-C4' energy: -44.433 flat angles C4'-P-C4' energy: -39.128 flat angles P-C4'-P energy: -24.335 tors. eta vs tors. theta energy: -20.295 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -747.407791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.407791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.621750 (E_RNA) where: Base-Base interactions energy: -488.932 where: short stacking energy: -231.510 Base-Backbone interact. energy: -0.537 local terms energy: -258.152451 where: bonds (distance) C4'-P energy: -42.553 bonds (distance) P-C4' energy: -54.194 flat angles C4'-P-C4' energy: -55.358 flat angles P-C4'-P energy: -37.302 tors. eta vs tors. theta energy: -68.745 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -715.620850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.620850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.934718 (E_RNA) where: Base-Base interactions energy: -471.499 where: short stacking energy: -216.876 Base-Backbone interact. energy: -0.911 local terms energy: -243.524004 where: bonds (distance) C4'-P energy: -42.631 bonds (distance) P-C4' energy: -45.844 flat angles C4'-P-C4' energy: -49.926 flat angles P-C4'-P energy: -38.756 tors. eta vs tors. theta energy: -66.367 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -634.466633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.466633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.567488 (E_RNA) where: Base-Base interactions energy: -411.591 where: short stacking energy: -193.269 Base-Backbone interact. energy: -0.933 local terms energy: -223.044199 where: bonds (distance) C4'-P energy: -38.632 bonds (distance) P-C4' energy: -49.980 flat angles C4'-P-C4' energy: -46.435 flat angles P-C4'-P energy: -25.434 tors. eta vs tors. theta energy: -62.563 Dist. restrs. and SS energy: 1.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -584.948127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.948127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.132346 (E_RNA) where: Base-Base interactions energy: -359.486 where: short stacking energy: -167.387 Base-Backbone interact. energy: 1.278 local terms energy: -228.924627 where: bonds (distance) C4'-P energy: -42.169 bonds (distance) P-C4' energy: -49.488 flat angles C4'-P-C4' energy: -46.324 flat angles P-C4'-P energy: -37.833 tors. eta vs tors. theta energy: -53.111 Dist. restrs. and SS energy: 2.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -524.928129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.928129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.199925 (E_RNA) where: Base-Base interactions energy: -306.747 where: short stacking energy: -163.284 Base-Backbone interact. energy: -0.157 local terms energy: -218.296045 where: bonds (distance) C4'-P energy: -42.947 bonds (distance) P-C4' energy: -46.755 flat angles C4'-P-C4' energy: -47.949 flat angles P-C4'-P energy: -35.163 tors. eta vs tors. theta energy: -45.483 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -504.993208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.993208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.181611 (E_RNA) where: Base-Base interactions energy: -313.466 where: short stacking energy: -146.053 Base-Backbone interact. energy: 0.792 local terms energy: -193.508148 where: bonds (distance) C4'-P energy: -43.761 bonds (distance) P-C4' energy: -38.115 flat angles C4'-P-C4' energy: -46.937 flat angles P-C4'-P energy: -32.103 tors. eta vs tors. theta energy: -32.591 Dist. restrs. and SS energy: 1.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -469.427708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.427708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.007658 (E_RNA) where: Base-Base interactions energy: -298.627 where: short stacking energy: -132.048 Base-Backbone interact. energy: -0.564 local terms energy: -170.816161 where: bonds (distance) C4'-P energy: -48.236 bonds (distance) P-C4' energy: -41.771 flat angles C4'-P-C4' energy: -34.587 flat angles P-C4'-P energy: -27.691 tors. eta vs tors. theta energy: -18.531 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -496.836030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.836030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.367116 (E_RNA) where: Base-Base interactions energy: -336.835 where: short stacking energy: -159.464 Base-Backbone interact. energy: -0.882 local terms energy: -159.650727 where: bonds (distance) C4'-P energy: -32.049 bonds (distance) P-C4' energy: -31.019 flat angles C4'-P-C4' energy: -45.371 flat angles P-C4'-P energy: -20.787 tors. eta vs tors. theta energy: -30.425 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -449.452452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.452452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.138056 (E_RNA) where: Base-Base interactions energy: -277.579 where: short stacking energy: -149.770 Base-Backbone interact. energy: 2.002 local terms energy: -174.560449 where: bonds (distance) C4'-P energy: -32.878 bonds (distance) P-C4' energy: -38.724 flat angles C4'-P-C4' energy: -38.422 flat angles P-C4'-P energy: -18.982 tors. eta vs tors. theta energy: -45.554 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -410.036721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.036721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.204737 (E_RNA) where: Base-Base interactions energy: -246.247 where: short stacking energy: -115.017 Base-Backbone interact. energy: -0.622 local terms energy: -163.334976 where: bonds (distance) C4'-P energy: -30.118 bonds (distance) P-C4' energy: -44.059 flat angles C4'-P-C4' energy: -38.385 flat angles P-C4'-P energy: -27.502 tors. eta vs tors. theta energy: -23.272 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -751.062462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.062462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.303466 (E_RNA) where: Base-Base interactions energy: -493.696 where: short stacking energy: -218.262 Base-Backbone interact. energy: -1.728 local terms energy: -256.879348 where: bonds (distance) C4'-P energy: -48.830 bonds (distance) P-C4' energy: -48.137 flat angles C4'-P-C4' energy: -52.930 flat angles P-C4'-P energy: -39.134 tors. eta vs tors. theta energy: -67.848 Dist. restrs. and SS energy: 1.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -738.431631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.431631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.709047 (E_RNA) where: Base-Base interactions energy: -501.969 where: short stacking energy: -233.829 Base-Backbone interact. energy: -3.524 local terms energy: -234.216153 where: bonds (distance) C4'-P energy: -43.692 bonds (distance) P-C4' energy: -39.678 flat angles C4'-P-C4' energy: -52.535 flat angles P-C4'-P energy: -30.539 tors. eta vs tors. theta energy: -67.772 Dist. restrs. and SS energy: 1.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -631.825678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.825678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.870752 (E_RNA) where: Base-Base interactions energy: -404.732 where: short stacking energy: -181.597 Base-Backbone interact. energy: -0.601 local terms energy: -226.537310 where: bonds (distance) C4'-P energy: -45.992 bonds (distance) P-C4' energy: -48.549 flat angles C4'-P-C4' energy: -53.447 flat angles P-C4'-P energy: -29.448 tors. eta vs tors. theta energy: -49.102 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -572.845113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.845113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.550929 (E_RNA) where: Base-Base interactions energy: -365.845 where: short stacking energy: -183.798 Base-Backbone interact. energy: 0.252 local terms energy: -207.958461 where: bonds (distance) C4'-P energy: -37.103 bonds (distance) P-C4' energy: -41.707 flat angles C4'-P-C4' energy: -39.453 flat angles P-C4'-P energy: -32.634 tors. eta vs tors. theta energy: -57.062 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -533.788809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.788809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.179727 (E_RNA) where: Base-Base interactions energy: -329.068 where: short stacking energy: -170.681 Base-Backbone interact. energy: -0.491 local terms energy: -204.621411 where: bonds (distance) C4'-P energy: -46.915 bonds (distance) P-C4' energy: -42.994 flat angles C4'-P-C4' energy: -43.743 flat angles P-C4'-P energy: -31.440 tors. eta vs tors. theta energy: -39.530 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -515.577490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.577490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.597277 (E_RNA) where: Base-Base interactions energy: -318.174 where: short stacking energy: -155.101 Base-Backbone interact. energy: -0.196 local terms energy: -199.227916 where: bonds (distance) C4'-P energy: -47.212 bonds (distance) P-C4' energy: -33.732 flat angles C4'-P-C4' energy: -48.568 flat angles P-C4'-P energy: -28.050 tors. eta vs tors. theta energy: -41.666 Dist. restrs. and SS energy: 2.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -475.877344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.877344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.595073 (E_RNA) where: Base-Base interactions energy: -301.246 where: short stacking energy: -133.041 Base-Backbone interact. energy: -1.014 local terms energy: -174.335857 where: bonds (distance) C4'-P energy: -34.816 bonds (distance) P-C4' energy: -43.228 flat angles C4'-P-C4' energy: -41.800 flat angles P-C4'-P energy: -30.151 tors. eta vs tors. theta energy: -24.341 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -448.417004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.417004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.512969 (E_RNA) where: Base-Base interactions energy: -267.668 where: short stacking energy: -120.868 Base-Backbone interact. energy: 0.123 local terms energy: -180.968082 where: bonds (distance) C4'-P energy: -41.215 bonds (distance) P-C4' energy: -42.307 flat angles C4'-P-C4' energy: -41.942 flat angles P-C4'-P energy: -28.775 tors. eta vs tors. theta energy: -26.729 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -464.843937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.843937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.624617 (E_RNA) where: Base-Base interactions energy: -295.217 where: short stacking energy: -147.112 Base-Backbone interact. energy: 3.837 local terms energy: -174.244268 where: bonds (distance) C4'-P energy: -36.440 bonds (distance) P-C4' energy: -36.110 flat angles C4'-P-C4' energy: -42.075 flat angles P-C4'-P energy: -32.247 tors. eta vs tors. theta energy: -27.372 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -414.531807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.531807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.879639 (E_RNA) where: Base-Base interactions energy: -267.882 where: short stacking energy: -114.680 Base-Backbone interact. energy: -1.281 local terms energy: -145.716783 where: bonds (distance) C4'-P energy: -32.737 bonds (distance) P-C4' energy: -33.835 flat angles C4'-P-C4' energy: -40.436 flat angles P-C4'-P energy: -22.667 tors. eta vs tors. theta energy: -16.041 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -749.279017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.279017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.392558 (E_RNA) where: Base-Base interactions energy: -489.621 where: short stacking energy: -233.906 Base-Backbone interact. energy: -1.377 local terms energy: -258.394076 where: bonds (distance) C4'-P energy: -48.450 bonds (distance) P-C4' energy: -50.436 flat angles C4'-P-C4' energy: -54.644 flat angles P-C4'-P energy: -38.172 tors. eta vs tors. theta energy: -66.691 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -711.771860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.771860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.974429 (E_RNA) where: Base-Base interactions energy: -484.620 where: short stacking energy: -221.164 Base-Backbone interact. energy: 0.180 local terms energy: -227.534763 where: bonds (distance) C4'-P energy: -40.119 bonds (distance) P-C4' energy: -46.607 flat angles C4'-P-C4' energy: -48.773 flat angles P-C4'-P energy: -31.370 tors. eta vs tors. theta energy: -60.666 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -635.606731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.606731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.999845 (E_RNA) where: Base-Base interactions energy: -410.734 where: short stacking energy: -201.243 Base-Backbone interact. energy: -1.488 local terms energy: -223.777551 where: bonds (distance) C4'-P energy: -46.263 bonds (distance) P-C4' energy: -41.930 flat angles C4'-P-C4' energy: -52.542 flat angles P-C4'-P energy: -27.257 tors. eta vs tors. theta energy: -55.786 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -574.227733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.227733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.662437 (E_RNA) where: Base-Base interactions energy: -346.415 where: short stacking energy: -157.596 Base-Backbone interact. energy: -0.961 local terms energy: -227.286442 where: bonds (distance) C4'-P energy: -43.813 bonds (distance) P-C4' energy: -47.108 flat angles C4'-P-C4' energy: -47.439 flat angles P-C4'-P energy: -33.764 tors. eta vs tors. theta energy: -55.162 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -557.692427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.692427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.051852 (E_RNA) where: Base-Base interactions energy: -348.099 where: short stacking energy: -178.926 Base-Backbone interact. energy: -0.093 local terms energy: -209.860347 where: bonds (distance) C4'-P energy: -31.495 bonds (distance) P-C4' energy: -42.077 flat angles C4'-P-C4' energy: -46.223 flat angles P-C4'-P energy: -37.073 tors. eta vs tors. theta energy: -52.994 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -502.140485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.140485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.390847 (E_RNA) where: Base-Base interactions energy: -315.498 where: short stacking energy: -152.692 Base-Backbone interact. energy: 0.388 local terms energy: -187.281408 where: bonds (distance) C4'-P energy: -41.634 bonds (distance) P-C4' energy: -41.071 flat angles C4'-P-C4' energy: -43.492 flat angles P-C4'-P energy: -23.777 tors. eta vs tors. theta energy: -37.308 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -517.109712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.109712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.271964 (E_RNA) where: Base-Base interactions energy: -303.720 where: short stacking energy: -146.027 Base-Backbone interact. energy: -1.107 local terms energy: -212.445151 where: bonds (distance) C4'-P energy: -44.317 bonds (distance) P-C4' energy: -46.078 flat angles C4'-P-C4' energy: -54.639 flat angles P-C4'-P energy: -23.345 tors. eta vs tors. theta energy: -44.066 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -472.528729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.528729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.668617 (E_RNA) where: Base-Base interactions energy: -287.511 where: short stacking energy: -132.628 Base-Backbone interact. energy: -0.923 local terms energy: -187.234800 where: bonds (distance) C4'-P energy: -38.526 bonds (distance) P-C4' energy: -45.584 flat angles C4'-P-C4' energy: -41.993 flat angles P-C4'-P energy: -27.091 tors. eta vs tors. theta energy: -34.041 Dist. restrs. and SS energy: 3.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -435.756917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.756917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.468508 (E_RNA) where: Base-Base interactions energy: -266.048 where: short stacking energy: -127.570 Base-Backbone interact. energy: -0.527 local terms energy: -169.893583 where: bonds (distance) C4'-P energy: -39.059 bonds (distance) P-C4' energy: -41.131 flat angles C4'-P-C4' energy: -42.566 flat angles P-C4'-P energy: -25.521 tors. eta vs tors. theta energy: -21.617 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -444.613746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.613746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.383095 (E_RNA) where: Base-Base interactions energy: -267.741 where: short stacking energy: -125.371 Base-Backbone interact. energy: -1.311 local terms energy: -178.331956 where: bonds (distance) C4'-P energy: -43.964 bonds (distance) P-C4' energy: -44.221 flat angles C4'-P-C4' energy: -41.206 flat angles P-C4'-P energy: -18.530 tors. eta vs tors. theta energy: -30.411 Dist. restrs. and SS energy: 2.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -714.331149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.331149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.800857 (E_RNA) where: Base-Base interactions energy: -466.191 where: short stacking energy: -212.194 Base-Backbone interact. energy: -1.469 local terms energy: -247.140469 where: bonds (distance) C4'-P energy: -47.685 bonds (distance) P-C4' energy: -49.018 flat angles C4'-P-C4' energy: -50.495 flat angles P-C4'-P energy: -38.867 tors. eta vs tors. theta energy: -61.076 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -716.138962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.138962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.953690 (E_RNA) where: Base-Base interactions energy: -494.346 where: short stacking energy: -225.872 Base-Backbone interact. energy: -1.652 local terms energy: -221.955153 where: bonds (distance) C4'-P energy: -40.747 bonds (distance) P-C4' energy: -33.489 flat angles C4'-P-C4' energy: -46.418 flat angles P-C4'-P energy: -37.112 tors. eta vs tors. theta energy: -64.189 Dist. restrs. and SS energy: 1.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -635.073360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.073360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.515900 (E_RNA) where: Base-Base interactions energy: -425.771 where: short stacking energy: -191.378 Base-Backbone interact. energy: 0.637 local terms energy: -210.382211 where: bonds (distance) C4'-P energy: -41.887 bonds (distance) P-C4' energy: -48.422 flat angles C4'-P-C4' energy: -36.726 flat angles P-C4'-P energy: -25.195 tors. eta vs tors. theta energy: -58.153 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -580.140597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.140597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.291868 (E_RNA) where: Base-Base interactions energy: -369.606 where: short stacking energy: -189.549 Base-Backbone interact. energy: -0.252 local terms energy: -211.433850 where: bonds (distance) C4'-P energy: -36.797 bonds (distance) P-C4' energy: -49.164 flat angles C4'-P-C4' energy: -41.967 flat angles P-C4'-P energy: -33.399 tors. eta vs tors. theta energy: -50.106 Dist. restrs. and SS energy: 1.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -528.821022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.821022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.721826 (E_RNA) where: Base-Base interactions energy: -317.440 where: short stacking energy: -153.511 Base-Backbone interact. energy: -0.589 local terms energy: -211.692991 where: bonds (distance) C4'-P energy: -42.640 bonds (distance) P-C4' energy: -50.736 flat angles C4'-P-C4' energy: -46.672 flat angles P-C4'-P energy: -26.581 tors. eta vs tors. theta energy: -45.064 Dist. restrs. and SS energy: 0.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -528.726375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.726375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.109361 (E_RNA) where: Base-Base interactions energy: -333.869 where: short stacking energy: -168.455 Base-Backbone interact. energy: 1.325 local terms energy: -196.565547 where: bonds (distance) C4'-P energy: -38.414 bonds (distance) P-C4' energy: -40.310 flat angles C4'-P-C4' energy: -44.852 flat angles P-C4'-P energy: -29.463 tors. eta vs tors. theta energy: -43.526 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -503.748630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.748630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.249009 (E_RNA) where: Base-Base interactions energy: -336.323 where: short stacking energy: -159.309 Base-Backbone interact. energy: -0.174 local terms energy: -167.752310 where: bonds (distance) C4'-P energy: -27.075 bonds (distance) P-C4' energy: -35.368 flat angles C4'-P-C4' energy: -45.609 flat angles P-C4'-P energy: -21.459 tors. eta vs tors. theta energy: -38.240 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -464.814356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.814356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.222709 (E_RNA) where: Base-Base interactions energy: -288.011 where: short stacking energy: -134.318 Base-Backbone interact. energy: 2.284 local terms energy: -179.496007 where: bonds (distance) C4'-P energy: -41.866 bonds (distance) P-C4' energy: -38.959 flat angles C4'-P-C4' energy: -42.401 flat angles P-C4'-P energy: -24.836 tors. eta vs tors. theta energy: -31.434 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -437.292712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.292712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.830244 (E_RNA) where: Base-Base interactions energy: -268.514 where: short stacking energy: -119.010 Base-Backbone interact. energy: -3.349 local terms energy: -165.966727 where: bonds (distance) C4'-P energy: -40.252 bonds (distance) P-C4' energy: -43.269 flat angles C4'-P-C4' energy: -34.029 flat angles P-C4'-P energy: -26.314 tors. eta vs tors. theta energy: -22.103 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -407.675165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.675165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.196358 (E_RNA) where: Base-Base interactions energy: -249.949 where: short stacking energy: -114.519 Base-Backbone interact. energy: -0.881 local terms energy: -157.365783 where: bonds (distance) C4'-P energy: -37.646 bonds (distance) P-C4' energy: -39.084 flat angles C4'-P-C4' energy: -31.519 flat angles P-C4'-P energy: -29.859 tors. eta vs tors. theta energy: -19.257 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -727.792036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.792036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.290311 (E_RNA) where: Base-Base interactions energy: -479.882 where: short stacking energy: -221.281 Base-Backbone interact. energy: 0.038 local terms energy: -248.446100 where: bonds (distance) C4'-P energy: -49.710 bonds (distance) P-C4' energy: -53.213 flat angles C4'-P-C4' energy: -50.098 flat angles P-C4'-P energy: -34.365 tors. eta vs tors. theta energy: -61.061 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -699.126908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.126908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.310330 (E_RNA) where: Base-Base interactions energy: -453.468 where: short stacking energy: -210.730 Base-Backbone interact. energy: -1.367 local terms energy: -245.474792 where: bonds (distance) C4'-P energy: -44.864 bonds (distance) P-C4' energy: -52.681 flat angles C4'-P-C4' energy: -51.834 flat angles P-C4'-P energy: -35.308 tors. eta vs tors. theta energy: -60.787 Dist. restrs. and SS energy: 1.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -647.612572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.612572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.314130 (E_RNA) where: Base-Base interactions energy: -418.505 where: short stacking energy: -204.297 Base-Backbone interact. energy: -1.052 local terms energy: -229.756873 where: bonds (distance) C4'-P energy: -40.229 bonds (distance) P-C4' energy: -44.196 flat angles C4'-P-C4' energy: -50.593 flat angles P-C4'-P energy: -33.813 tors. eta vs tors. theta energy: -60.926 Dist. restrs. and SS energy: 1.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -560.771612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.771612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.258689 (E_RNA) where: Base-Base interactions energy: -351.833 where: short stacking energy: -178.168 Base-Backbone interact. energy: -2.382 local terms energy: -207.043212 where: bonds (distance) C4'-P energy: -40.681 bonds (distance) P-C4' energy: -44.050 flat angles C4'-P-C4' energy: -49.197 flat angles P-C4'-P energy: -28.808 tors. eta vs tors. theta energy: -44.307 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -548.986499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.986499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.281980 (E_RNA) where: Base-Base interactions energy: -344.417 where: short stacking energy: -171.397 Base-Backbone interact. energy: 0.505 local terms energy: -205.370497 where: bonds (distance) C4'-P energy: -37.702 bonds (distance) P-C4' energy: -41.283 flat angles C4'-P-C4' energy: -47.908 flat angles P-C4'-P energy: -33.467 tors. eta vs tors. theta energy: -45.011 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -487.624132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.624132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.122835 (E_RNA) where: Base-Base interactions energy: -296.143 where: short stacking energy: -147.762 Base-Backbone interact. energy: 0.258 local terms energy: -192.238184 where: bonds (distance) C4'-P energy: -37.890 bonds (distance) P-C4' energy: -51.986 flat angles C4'-P-C4' energy: -40.785 flat angles P-C4'-P energy: -27.524 tors. eta vs tors. theta energy: -34.052 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -498.239624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.239624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.018595 (E_RNA) where: Base-Base interactions energy: -308.271 where: short stacking energy: -156.910 Base-Backbone interact. energy: -0.277 local terms energy: -190.470771 where: bonds (distance) C4'-P energy: -41.679 bonds (distance) P-C4' energy: -31.307 flat angles C4'-P-C4' energy: -42.729 flat angles P-C4'-P energy: -31.342 tors. eta vs tors. theta energy: -43.414 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -463.960096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.960096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.016578 (E_RNA) where: Base-Base interactions energy: -278.245 where: short stacking energy: -130.150 Base-Backbone interact. energy: -0.207 local terms energy: -186.565449 where: bonds (distance) C4'-P energy: -44.326 bonds (distance) P-C4' energy: -42.848 flat angles C4'-P-C4' energy: -43.263 flat angles P-C4'-P energy: -23.106 tors. eta vs tors. theta energy: -33.022 Dist. restrs. and SS energy: 1.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -440.148759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.148759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.173818 (E_RNA) where: Base-Base interactions energy: -270.500 where: short stacking energy: -131.979 Base-Backbone interact. energy: 1.731 local terms energy: -173.405111 where: bonds (distance) C4'-P energy: -37.480 bonds (distance) P-C4' energy: -42.865 flat angles C4'-P-C4' energy: -46.976 flat angles P-C4'-P energy: -27.662 tors. eta vs tors. theta energy: -18.422 Dist. restrs. and SS energy: 2.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -426.373959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.373959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.314988 (E_RNA) where: Base-Base interactions energy: -268.752 where: short stacking energy: -132.291 Base-Backbone interact. energy: -0.582 local terms energy: -157.981527 where: bonds (distance) C4'-P energy: -39.636 bonds (distance) P-C4' energy: -30.398 flat angles C4'-P-C4' energy: -41.150 flat angles P-C4'-P energy: -21.758 tors. eta vs tors. theta energy: -25.039 Dist. restrs. and SS energy: 0.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -713.582881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.582881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.059039 (E_RNA) where: Base-Base interactions energy: -478.072 where: short stacking energy: -215.747 Base-Backbone interact. energy: -3.103 local terms energy: -232.884176 where: bonds (distance) C4'-P energy: -46.395 bonds (distance) P-C4' energy: -50.334 flat angles C4'-P-C4' energy: -42.348 flat angles P-C4'-P energy: -32.639 tors. eta vs tors. theta energy: -61.167 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -724.509967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.509967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.826683 (E_RNA) where: Base-Base interactions energy: -471.482 where: short stacking energy: -219.215 Base-Backbone interact. energy: -1.733 local terms energy: -251.611439 where: bonds (distance) C4'-P energy: -46.839 bonds (distance) P-C4' energy: -47.163 flat angles C4'-P-C4' energy: -49.538 flat angles P-C4'-P energy: -37.410 tors. eta vs tors. theta energy: -70.662 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -637.018704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.018704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.480838 (E_RNA) where: Base-Base interactions energy: -417.382 where: short stacking energy: -187.632 Base-Backbone interact. energy: -0.505 local terms energy: -219.594714 where: bonds (distance) C4'-P energy: -42.622 bonds (distance) P-C4' energy: -44.215 flat angles C4'-P-C4' energy: -45.116 flat angles P-C4'-P energy: -39.414 tors. eta vs tors. theta energy: -48.227 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -555.769753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.769753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.018407 (E_RNA) where: Base-Base interactions energy: -333.801 where: short stacking energy: -152.658 Base-Backbone interact. energy: -1.228 local terms energy: -220.989962 where: bonds (distance) C4'-P energy: -45.456 bonds (distance) P-C4' energy: -49.138 flat angles C4'-P-C4' energy: -45.245 flat angles P-C4'-P energy: -36.193 tors. eta vs tors. theta energy: -44.958 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -549.091241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.091241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.556718 (E_RNA) where: Base-Base interactions energy: -344.309 where: short stacking energy: -147.013 Base-Backbone interact. energy: -1.294 local terms energy: -203.953658 where: bonds (distance) C4'-P energy: -40.827 bonds (distance) P-C4' energy: -43.062 flat angles C4'-P-C4' energy: -47.796 flat angles P-C4'-P energy: -34.431 tors. eta vs tors. theta energy: -37.838 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -495.524696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.524696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.841069 (E_RNA) where: Base-Base interactions energy: -303.791 where: short stacking energy: -152.604 Base-Backbone interact. energy: 1.140 local terms energy: -193.189214 where: bonds (distance) C4'-P energy: -40.325 bonds (distance) P-C4' energy: -48.272 flat angles C4'-P-C4' energy: -45.717 flat angles P-C4'-P energy: -27.475 tors. eta vs tors. theta energy: -31.400 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -492.953400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.953400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.370536 (E_RNA) where: Base-Base interactions energy: -293.119 where: short stacking energy: -150.328 Base-Backbone interact. energy: -0.729 local terms energy: -199.522858 where: bonds (distance) C4'-P energy: -42.585 bonds (distance) P-C4' energy: -39.666 flat angles C4'-P-C4' energy: -50.448 flat angles P-C4'-P energy: -30.992 tors. eta vs tors. theta energy: -35.833 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -479.610446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.610446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.994675 (E_RNA) where: Base-Base interactions energy: -313.567 where: short stacking energy: -150.279 Base-Backbone interact. energy: 5.553 local terms energy: -171.980724 where: bonds (distance) C4'-P energy: -37.977 bonds (distance) P-C4' energy: -39.510 flat angles C4'-P-C4' energy: -46.675 flat angles P-C4'-P energy: -20.652 tors. eta vs tors. theta energy: -27.167 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -465.155709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.155709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.888604 (E_RNA) where: Base-Base interactions energy: -279.853 where: short stacking energy: -138.521 Base-Backbone interact. energy: 1.525 local terms energy: -188.560071 where: bonds (distance) C4'-P energy: -32.424 bonds (distance) P-C4' energy: -44.437 flat angles C4'-P-C4' energy: -51.047 flat angles P-C4'-P energy: -31.877 tors. eta vs tors. theta energy: -28.775 Dist. restrs. and SS energy: 1.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -448.307425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.307425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.736308 (E_RNA) where: Base-Base interactions energy: -282.618 where: short stacking energy: -132.457 Base-Backbone interact. energy: 0.021 local terms energy: -166.139410 where: bonds (distance) C4'-P energy: -41.646 bonds (distance) P-C4' energy: -35.773 flat angles C4'-P-C4' energy: -35.108 flat angles P-C4'-P energy: -26.954 tors. eta vs tors. theta energy: -26.659 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -739.845490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.845490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.047474 (E_RNA) where: Base-Base interactions energy: -492.248 where: short stacking energy: -222.299 Base-Backbone interact. energy: -0.933 local terms energy: -246.867120 where: bonds (distance) C4'-P energy: -49.080 bonds (distance) P-C4' energy: -49.766 flat angles C4'-P-C4' energy: -50.615 flat angles P-C4'-P energy: -24.628 tors. eta vs tors. theta energy: -72.777 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -709.355254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.355254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.990602 (E_RNA) where: Base-Base interactions energy: -484.303 where: short stacking energy: -215.208 Base-Backbone interact. energy: -1.897 local terms energy: -223.790330 where: bonds (distance) C4'-P energy: -38.060 bonds (distance) P-C4' energy: -42.528 flat angles C4'-P-C4' energy: -42.703 flat angles P-C4'-P energy: -35.300 tors. eta vs tors. theta energy: -65.200 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -635.213019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.213019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.526266 (E_RNA) where: Base-Base interactions energy: -418.329 where: short stacking energy: -189.403 Base-Backbone interact. energy: 0.473 local terms energy: -217.670082 where: bonds (distance) C4'-P energy: -49.440 bonds (distance) P-C4' energy: -42.270 flat angles C4'-P-C4' energy: -50.412 flat angles P-C4'-P energy: -24.041 tors. eta vs tors. theta energy: -51.508 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -572.844908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.844908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.158844 (E_RNA) where: Base-Base interactions energy: -361.436 where: short stacking energy: -197.825 Base-Backbone interact. energy: -0.480 local terms energy: -211.242873 where: bonds (distance) C4'-P energy: -35.477 bonds (distance) P-C4' energy: -41.774 flat angles C4'-P-C4' energy: -44.975 flat angles P-C4'-P energy: -33.275 tors. eta vs tors. theta energy: -55.742 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -567.259565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.259565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.548814 (E_RNA) where: Base-Base interactions energy: -364.323 where: short stacking energy: -170.020 Base-Backbone interact. energy: 1.385 local terms energy: -204.610115 where: bonds (distance) C4'-P energy: -35.510 bonds (distance) P-C4' energy: -49.765 flat angles C4'-P-C4' energy: -43.562 flat angles P-C4'-P energy: -28.504 tors. eta vs tors. theta energy: -47.270 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -494.851929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.851929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.735098 (E_RNA) where: Base-Base interactions energy: -323.950 where: short stacking energy: -142.738 Base-Backbone interact. energy: -1.032 local terms energy: -170.753082 where: bonds (distance) C4'-P energy: -39.986 bonds (distance) P-C4' energy: -37.273 flat angles C4'-P-C4' energy: -45.956 flat angles P-C4'-P energy: -19.161 tors. eta vs tors. theta energy: -28.378 Dist. restrs. and SS energy: 0.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -482.847893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.847893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.749332 (E_RNA) where: Base-Base interactions energy: -306.923 where: short stacking energy: -125.024 Base-Backbone interact. energy: 0.743 local terms energy: -177.569212 where: bonds (distance) C4'-P energy: -30.992 bonds (distance) P-C4' energy: -47.444 flat angles C4'-P-C4' energy: -38.805 flat angles P-C4'-P energy: -31.913 tors. eta vs tors. theta energy: -28.416 Dist. restrs. and SS energy: 0.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -459.092442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.092442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.776860 (E_RNA) where: Base-Base interactions energy: -299.470 where: short stacking energy: -144.554 Base-Backbone interact. energy: -1.126 local terms energy: -159.180753 where: bonds (distance) C4'-P energy: -39.192 bonds (distance) P-C4' energy: -31.451 flat angles C4'-P-C4' energy: -39.178 flat angles P-C4'-P energy: -18.600 tors. eta vs tors. theta energy: -30.759 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -441.023538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.023538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.475686 (E_RNA) where: Base-Base interactions energy: -292.843 where: short stacking energy: -134.822 Base-Backbone interact. energy: -1.575 local terms energy: -147.057475 where: bonds (distance) C4'-P energy: -37.045 bonds (distance) P-C4' energy: -36.013 flat angles C4'-P-C4' energy: -30.554 flat angles P-C4'-P energy: -11.589 tors. eta vs tors. theta energy: -31.857 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -432.887761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.887761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.827633 (E_RNA) where: Base-Base interactions energy: -254.466 where: short stacking energy: -119.148 Base-Backbone interact. energy: -0.283 local terms energy: -181.078276 where: bonds (distance) C4'-P energy: -43.900 bonds (distance) P-C4' energy: -39.130 flat angles C4'-P-C4' energy: -40.508 flat angles P-C4'-P energy: -33.207 tors. eta vs tors. theta energy: -24.333 Dist. restrs. and SS energy: 2.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -734.745356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.745356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.562928 (E_RNA) where: Base-Base interactions energy: -490.177 where: short stacking energy: -230.406 Base-Backbone interact. energy: -1.168 local terms energy: -244.217436 where: bonds (distance) C4'-P energy: -37.642 bonds (distance) P-C4' energy: -54.527 flat angles C4'-P-C4' energy: -54.497 flat angles P-C4'-P energy: -28.607 tors. eta vs tors. theta energy: -68.945 Dist. restrs. and SS energy: 0.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -712.254469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.254469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.506312 (E_RNA) where: Base-Base interactions energy: -462.909 where: short stacking energy: -216.250 Base-Backbone interact. energy: -1.599 local terms energy: -247.998720 where: bonds (distance) C4'-P energy: -47.667 bonds (distance) P-C4' energy: -42.823 flat angles C4'-P-C4' energy: -49.951 flat angles P-C4'-P energy: -40.778 tors. eta vs tors. theta energy: -66.780 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -632.226568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.226568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.390289 (E_RNA) where: Base-Base interactions energy: -421.929 where: short stacking energy: -193.982 Base-Backbone interact. energy: -0.539 local terms energy: -209.922161 where: bonds (distance) C4'-P energy: -41.183 bonds (distance) P-C4' energy: -44.955 flat angles C4'-P-C4' energy: -44.838 flat angles P-C4'-P energy: -28.747 tors. eta vs tors. theta energy: -50.199 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -605.734960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.734960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.939376 (E_RNA) where: Base-Base interactions energy: -386.007 where: short stacking energy: -183.350 Base-Backbone interact. energy: -0.823 local terms energy: -219.109657 where: bonds (distance) C4'-P energy: -38.013 bonds (distance) P-C4' energy: -41.068 flat angles C4'-P-C4' energy: -55.140 flat angles P-C4'-P energy: -31.334 tors. eta vs tors. theta energy: -53.555 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -511.398118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.398118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.057952 (E_RNA) where: Base-Base interactions energy: -318.698 where: short stacking energy: -154.407 Base-Backbone interact. energy: -0.529 local terms energy: -192.830387 where: bonds (distance) C4'-P energy: -34.280 bonds (distance) P-C4' energy: -46.043 flat angles C4'-P-C4' energy: -40.992 flat angles P-C4'-P energy: -28.938 tors. eta vs tors. theta energy: -42.576 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -503.189032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.189032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.306703 (E_RNA) where: Base-Base interactions energy: -304.983 where: short stacking energy: -142.783 Base-Backbone interact. energy: -0.292 local terms energy: -198.032212 where: bonds (distance) C4'-P energy: -45.979 bonds (distance) P-C4' energy: -39.659 flat angles C4'-P-C4' energy: -43.682 flat angles P-C4'-P energy: -32.891 tors. eta vs tors. theta energy: -35.821 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -485.381629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.381629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.597472 (E_RNA) where: Base-Base interactions energy: -287.905 where: short stacking energy: -142.088 Base-Backbone interact. energy: -1.557 local terms energy: -197.135773 where: bonds (distance) C4'-P energy: -43.224 bonds (distance) P-C4' energy: -47.366 flat angles C4'-P-C4' energy: -43.141 flat angles P-C4'-P energy: -32.661 tors. eta vs tors. theta energy: -30.744 Dist. restrs. and SS energy: 1.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -476.994627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.994627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.113673 (E_RNA) where: Base-Base interactions energy: -297.599 where: short stacking energy: -148.023 Base-Backbone interact. energy: -0.849 local terms energy: -179.665471 where: bonds (distance) C4'-P energy: -28.908 bonds (distance) P-C4' energy: -45.972 flat angles C4'-P-C4' energy: -44.273 flat angles P-C4'-P energy: -20.383 tors. eta vs tors. theta energy: -40.129 Dist. restrs. and SS energy: 1.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -435.404637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.404637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.091626 (E_RNA) where: Base-Base interactions energy: -252.821 where: short stacking energy: -117.134 Base-Backbone interact. energy: -0.371 local terms energy: -182.899798 where: bonds (distance) C4'-P energy: -42.247 bonds (distance) P-C4' energy: -37.103 flat angles C4'-P-C4' energy: -44.885 flat angles P-C4'-P energy: -27.220 tors. eta vs tors. theta energy: -31.445 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -404.045041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.045041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.434400 (E_RNA) where: Base-Base interactions energy: -266.204 where: short stacking energy: -121.739 Base-Backbone interact. energy: 0.253 local terms energy: -141.483371 where: bonds (distance) C4'-P energy: -33.735 bonds (distance) P-C4' energy: -38.216 flat angles C4'-P-C4' energy: -22.443 flat angles P-C4'-P energy: -24.280 tors. eta vs tors. theta energy: -22.810 Dist. restrs. and SS energy: 3.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -717.097072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.097072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.833783 (E_RNA) where: Base-Base interactions energy: -482.525 where: short stacking energy: -211.596 Base-Backbone interact. energy: -1.907 local terms energy: -233.401875 where: bonds (distance) C4'-P energy: -47.765 bonds (distance) P-C4' energy: -41.055 flat angles C4'-P-C4' energy: -50.173 flat angles P-C4'-P energy: -32.376 tors. eta vs tors. theta energy: -62.034 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -691.750255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.750255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.933189 (E_RNA) where: Base-Base interactions energy: -463.290 where: short stacking energy: -202.028 Base-Backbone interact. energy: -0.753 local terms energy: -227.890487 where: bonds (distance) C4'-P energy: -30.148 bonds (distance) P-C4' energy: -48.540 flat angles C4'-P-C4' energy: -49.461 flat angles P-C4'-P energy: -31.709 tors. eta vs tors. theta energy: -68.033 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -648.983468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.983468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.906081 (E_RNA) where: Base-Base interactions energy: -427.442 where: short stacking energy: -188.544 Base-Backbone interact. energy: -0.723 local terms energy: -221.740626 where: bonds (distance) C4'-P energy: -49.771 bonds (distance) P-C4' energy: -45.429 flat angles C4'-P-C4' energy: -47.632 flat angles P-C4'-P energy: -30.580 tors. eta vs tors. theta energy: -48.330 Dist. restrs. and SS energy: 0.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -642.382082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.382082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.663058 (E_RNA) where: Base-Base interactions energy: -420.441 where: short stacking energy: -197.025 Base-Backbone interact. energy: -0.378 local terms energy: -221.844244 where: bonds (distance) C4'-P energy: -40.220 bonds (distance) P-C4' energy: -51.233 flat angles C4'-P-C4' energy: -50.350 flat angles P-C4'-P energy: -28.163 tors. eta vs tors. theta energy: -51.878 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -525.089171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.089171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.589891 (E_RNA) where: Base-Base interactions energy: -318.170 where: short stacking energy: -158.439 Base-Backbone interact. energy: -0.153 local terms energy: -207.266894 where: bonds (distance) C4'-P energy: -44.618 bonds (distance) P-C4' energy: -47.512 flat angles C4'-P-C4' energy: -44.318 flat angles P-C4'-P energy: -27.068 tors. eta vs tors. theta energy: -43.751 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -490.426776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.426776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.549311 (E_RNA) where: Base-Base interactions energy: -302.045 where: short stacking energy: -148.288 Base-Backbone interact. energy: -1.056 local terms energy: -187.448376 where: bonds (distance) C4'-P energy: -38.505 bonds (distance) P-C4' energy: -45.843 flat angles C4'-P-C4' energy: -41.292 flat angles P-C4'-P energy: -24.427 tors. eta vs tors. theta energy: -37.381 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -495.438680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.438680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.331743 (E_RNA) where: Base-Base interactions energy: -298.734 where: short stacking energy: -132.863 Base-Backbone interact. energy: -1.236 local terms energy: -196.361330 where: bonds (distance) C4'-P energy: -46.361 bonds (distance) P-C4' energy: -49.598 flat angles C4'-P-C4' energy: -42.753 flat angles P-C4'-P energy: -30.077 tors. eta vs tors. theta energy: -27.574 Dist. restrs. and SS energy: 0.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -462.776710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.776710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.283694 (E_RNA) where: Base-Base interactions energy: -284.812 where: short stacking energy: -123.894 Base-Backbone interact. energy: -0.416 local terms energy: -178.055016 where: bonds (distance) C4'-P energy: -41.449 bonds (distance) P-C4' energy: -41.957 flat angles C4'-P-C4' energy: -32.560 flat angles P-C4'-P energy: -31.882 tors. eta vs tors. theta energy: -30.208 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -453.074482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.074482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.389004 (E_RNA) where: Base-Base interactions energy: -264.322 where: short stacking energy: -127.267 Base-Backbone interact. energy: -0.518 local terms energy: -188.549561 where: bonds (distance) C4'-P energy: -38.547 bonds (distance) P-C4' energy: -41.489 flat angles C4'-P-C4' energy: -49.464 flat angles P-C4'-P energy: -25.537 tors. eta vs tors. theta energy: -33.512 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -412.234621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.234621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.570922 (E_RNA) where: Base-Base interactions energy: -261.049 where: short stacking energy: -133.987 Base-Backbone interact. energy: -0.143 local terms energy: -153.379013 where: bonds (distance) C4'-P energy: -27.808 bonds (distance) P-C4' energy: -34.747 flat angles C4'-P-C4' energy: -37.098 flat angles P-C4'-P energy: -22.271 tors. eta vs tors. theta energy: -31.455 Dist. restrs. and SS energy: 2.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -699.194049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.194049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.783288 (E_RNA) where: Base-Base interactions energy: -471.928 where: short stacking energy: -218.879 Base-Backbone interact. energy: -1.600 local terms energy: -226.254966 where: bonds (distance) C4'-P energy: -52.846 bonds (distance) P-C4' energy: -44.614 flat angles C4'-P-C4' energy: -46.752 flat angles P-C4'-P energy: -27.042 tors. eta vs tors. theta energy: -55.001 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -666.805013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.805013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.077860 (E_RNA) where: Base-Base interactions energy: -423.491 where: short stacking energy: -209.140 Base-Backbone interact. energy: -0.297 local terms energy: -243.289835 where: bonds (distance) C4'-P energy: -44.586 bonds (distance) P-C4' energy: -48.556 flat angles C4'-P-C4' energy: -52.463 flat angles P-C4'-P energy: -34.422 tors. eta vs tors. theta energy: -63.263 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -699.366425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.366425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.148100 (E_RNA) where: Base-Base interactions energy: -467.238 where: short stacking energy: -190.985 Base-Backbone interact. energy: -1.740 local terms energy: -231.169647 where: bonds (distance) C4'-P energy: -43.221 bonds (distance) P-C4' energy: -46.523 flat angles C4'-P-C4' energy: -51.654 flat angles P-C4'-P energy: -32.037 tors. eta vs tors. theta energy: -57.735 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -623.647669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.647669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.765384 (E_RNA) where: Base-Base interactions energy: -405.957 where: short stacking energy: -175.331 Base-Backbone interact. energy: -0.773 local terms energy: -217.035088 where: bonds (distance) C4'-P energy: -42.230 bonds (distance) P-C4' energy: -38.007 flat angles C4'-P-C4' energy: -48.523 flat angles P-C4'-P energy: -35.767 tors. eta vs tors. theta energy: -52.508 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -496.468872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.468872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.186802 (E_RNA) where: Base-Base interactions energy: -309.492 where: short stacking energy: -154.389 Base-Backbone interact. energy: -0.198 local terms energy: -187.497395 where: bonds (distance) C4'-P energy: -35.321 bonds (distance) P-C4' energy: -46.202 flat angles C4'-P-C4' energy: -40.629 flat angles P-C4'-P energy: -31.056 tors. eta vs tors. theta energy: -34.290 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -526.365114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.365114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.307480 (E_RNA) where: Base-Base interactions energy: -311.710 where: short stacking energy: -148.129 Base-Backbone interact. energy: 0.117 local terms energy: -215.714559 where: bonds (distance) C4'-P energy: -41.670 bonds (distance) P-C4' energy: -52.872 flat angles C4'-P-C4' energy: -52.395 flat angles P-C4'-P energy: -25.321 tors. eta vs tors. theta energy: -43.456 Dist. restrs. and SS energy: 0.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -496.665514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.665514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.306427 (E_RNA) where: Base-Base interactions energy: -308.971 where: short stacking energy: -154.912 Base-Backbone interact. energy: -0.677 local terms energy: -187.658994 where: bonds (distance) C4'-P energy: -32.597 bonds (distance) P-C4' energy: -36.387 flat angles C4'-P-C4' energy: -44.448 flat angles P-C4'-P energy: -30.424 tors. eta vs tors. theta energy: -43.803 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -468.951790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.951790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.102611 (E_RNA) where: Base-Base interactions energy: -276.839 where: short stacking energy: -137.795 Base-Backbone interact. energy: -0.755 local terms energy: -191.507860 where: bonds (distance) C4'-P energy: -38.202 bonds (distance) P-C4' energy: -43.441 flat angles C4'-P-C4' energy: -40.601 flat angles P-C4'-P energy: -33.792 tors. eta vs tors. theta energy: -35.472 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -432.474718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.474718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.642295 (E_RNA) where: Base-Base interactions energy: -264.534 where: short stacking energy: -125.939 Base-Backbone interact. energy: -1.394 local terms energy: -166.714287 where: bonds (distance) C4'-P energy: -34.937 bonds (distance) P-C4' energy: -37.811 flat angles C4'-P-C4' energy: -38.144 flat angles P-C4'-P energy: -29.249 tors. eta vs tors. theta energy: -26.574 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -398.930129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.930129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.604556 (E_RNA) where: Base-Base interactions energy: -239.917 where: short stacking energy: -118.270 Base-Backbone interact. energy: 1.241 local terms energy: -160.929093 where: bonds (distance) C4'-P energy: -31.786 bonds (distance) P-C4' energy: -43.962 flat angles C4'-P-C4' energy: -41.350 flat angles P-C4'-P energy: -20.815 tors. eta vs tors. theta energy: -23.017 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -719.222572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.222572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.589200 (E_RNA) where: Base-Base interactions energy: -480.313 where: short stacking energy: -213.969 Base-Backbone interact. energy: -1.534 local terms energy: -237.741240 where: bonds (distance) C4'-P energy: -47.393 bonds (distance) P-C4' energy: -43.676 flat angles C4'-P-C4' energy: -45.096 flat angles P-C4'-P energy: -39.302 tors. eta vs tors. theta energy: -62.273 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -692.700931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.700931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.356648 (E_RNA) where: Base-Base interactions energy: -461.851 where: short stacking energy: -212.170 Base-Backbone interact. energy: -1.604 local terms energy: -229.902153 where: bonds (distance) C4'-P energy: -40.557 bonds (distance) P-C4' energy: -42.399 flat angles C4'-P-C4' energy: -45.607 flat angles P-C4'-P energy: -45.743 tors. eta vs tors. theta energy: -55.596 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -676.750131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.750131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.372681 (E_RNA) where: Base-Base interactions energy: -439.039 where: short stacking energy: -194.715 Base-Backbone interact. energy: -0.169 local terms energy: -238.164583 where: bonds (distance) C4'-P energy: -45.457 bonds (distance) P-C4' energy: -42.123 flat angles C4'-P-C4' energy: -48.141 flat angles P-C4'-P energy: -38.756 tors. eta vs tors. theta energy: -63.688 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -646.378593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.378593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.726315 (E_RNA) where: Base-Base interactions energy: -410.185 where: short stacking energy: -199.013 Base-Backbone interact. energy: -1.335 local terms energy: -236.206143 where: bonds (distance) C4'-P energy: -46.755 bonds (distance) P-C4' energy: -51.268 flat angles C4'-P-C4' energy: -47.303 flat angles P-C4'-P energy: -29.524 tors. eta vs tors. theta energy: -61.356 Dist. restrs. and SS energy: 1.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -549.934717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.934717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.642377 (E_RNA) where: Base-Base interactions energy: -330.845 where: short stacking energy: -159.427 Base-Backbone interact. energy: -0.306 local terms energy: -219.491657 where: bonds (distance) C4'-P energy: -49.273 bonds (distance) P-C4' energy: -46.455 flat angles C4'-P-C4' energy: -44.277 flat angles P-C4'-P energy: -37.045 tors. eta vs tors. theta energy: -42.441 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -509.873456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.873456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.394108 (E_RNA) where: Base-Base interactions energy: -314.301 where: short stacking energy: -149.299 Base-Backbone interact. energy: -0.669 local terms energy: -195.424691 where: bonds (distance) C4'-P energy: -36.646 bonds (distance) P-C4' energy: -47.658 flat angles C4'-P-C4' energy: -46.665 flat angles P-C4'-P energy: -28.468 tors. eta vs tors. theta energy: -35.987 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -476.177667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.177667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.917611 (E_RNA) where: Base-Base interactions energy: -295.715 where: short stacking energy: -134.370 Base-Backbone interact. energy: -1.245 local terms energy: -179.957049 where: bonds (distance) C4'-P energy: -36.323 bonds (distance) P-C4' energy: -45.708 flat angles C4'-P-C4' energy: -38.227 flat angles P-C4'-P energy: -27.365 tors. eta vs tors. theta energy: -32.333 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -479.174675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.174675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.428576 (E_RNA) where: Base-Base interactions energy: -311.447 where: short stacking energy: -136.374 Base-Backbone interact. energy: 0.798 local terms energy: -170.780080 where: bonds (distance) C4'-P energy: -33.997 bonds (distance) P-C4' energy: -40.657 flat angles C4'-P-C4' energy: -37.885 flat angles P-C4'-P energy: -24.807 tors. eta vs tors. theta energy: -33.434 Dist. restrs. and SS energy: 2.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -447.135492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.135492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.288593 (E_RNA) where: Base-Base interactions energy: -272.300 where: short stacking energy: -119.366 Base-Backbone interact. energy: 1.629 local terms energy: -176.617533 where: bonds (distance) C4'-P energy: -39.045 bonds (distance) P-C4' energy: -40.903 flat angles C4'-P-C4' energy: -47.443 flat angles P-C4'-P energy: -25.304 tors. eta vs tors. theta energy: -23.922 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -424.633469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.633469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.143610 (E_RNA) where: Base-Base interactions energy: -263.339 where: short stacking energy: -120.860 Base-Backbone interact. energy: -1.063 local terms energy: -160.741714 where: bonds (distance) C4'-P energy: -28.302 bonds (distance) P-C4' energy: -42.474 flat angles C4'-P-C4' energy: -43.407 flat angles P-C4'-P energy: -22.112 tors. eta vs tors. theta energy: -24.446 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -718.259109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.259109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.497202 (E_RNA) where: Base-Base interactions energy: -477.506 where: short stacking energy: -218.569 Base-Backbone interact. energy: -1.872 local terms energy: -239.119571 where: bonds (distance) C4'-P energy: -44.833 bonds (distance) P-C4' energy: -43.280 flat angles C4'-P-C4' energy: -46.775 flat angles P-C4'-P energy: -32.360 tors. eta vs tors. theta energy: -71.872 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -658.950815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.950815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.787382 (E_RNA) where: Base-Base interactions energy: -422.534 where: short stacking energy: -201.486 Base-Backbone interact. energy: -0.355 local terms energy: -236.898452 where: bonds (distance) C4'-P energy: -45.099 bonds (distance) P-C4' energy: -49.969 flat angles C4'-P-C4' energy: -50.514 flat angles P-C4'-P energy: -34.741 tors. eta vs tors. theta energy: -56.576 Dist. restrs. and SS energy: 0.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -661.554553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.554553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.195667 (E_RNA) where: Base-Base interactions energy: -431.592 where: short stacking energy: -190.502 Base-Backbone interact. energy: -2.205 local terms energy: -228.398817 where: bonds (distance) C4'-P energy: -48.112 bonds (distance) P-C4' energy: -42.780 flat angles C4'-P-C4' energy: -46.186 flat angles P-C4'-P energy: -34.255 tors. eta vs tors. theta energy: -57.065 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -627.255520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.255520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.899274 (E_RNA) where: Base-Base interactions energy: -402.348 where: short stacking energy: -205.999 Base-Backbone interact. energy: -1.057 local terms energy: -225.494710 where: bonds (distance) C4'-P energy: -39.155 bonds (distance) P-C4' energy: -47.149 flat angles C4'-P-C4' energy: -45.158 flat angles P-C4'-P energy: -27.741 tors. eta vs tors. theta energy: -66.292 Dist. restrs. and SS energy: 1.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -535.384388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.384388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.494808 (E_RNA) where: Base-Base interactions energy: -360.518 where: short stacking energy: -176.592 Base-Backbone interact. energy: -1.969 local terms energy: -173.008370 where: bonds (distance) C4'-P energy: -35.656 bonds (distance) P-C4' energy: -30.542 flat angles C4'-P-C4' energy: -44.826 flat angles P-C4'-P energy: -19.282 tors. eta vs tors. theta energy: -42.702 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -513.438932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.438932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.744939 (E_RNA) where: Base-Base interactions energy: -309.156 where: short stacking energy: -163.739 Base-Backbone interact. energy: -0.176 local terms energy: -204.413295 where: bonds (distance) C4'-P energy: -44.105 bonds (distance) P-C4' energy: -37.986 flat angles C4'-P-C4' energy: -44.402 flat angles P-C4'-P energy: -33.707 tors. eta vs tors. theta energy: -44.212 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -483.990265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.990265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.335593 (E_RNA) where: Base-Base interactions energy: -288.335 where: short stacking energy: -133.158 Base-Backbone interact. energy: -0.266 local terms energy: -196.735311 where: bonds (distance) C4'-P energy: -39.664 bonds (distance) P-C4' energy: -48.456 flat angles C4'-P-C4' energy: -36.114 flat angles P-C4'-P energy: -33.335 tors. eta vs tors. theta energy: -39.166 Dist. restrs. and SS energy: 1.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -455.089593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.089593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.384920 (E_RNA) where: Base-Base interactions energy: -281.279 where: short stacking energy: -130.034 Base-Backbone interact. energy: -0.998 local terms energy: -173.108047 where: bonds (distance) C4'-P energy: -38.908 bonds (distance) P-C4' energy: -40.229 flat angles C4'-P-C4' energy: -36.047 flat angles P-C4'-P energy: -29.880 tors. eta vs tors. theta energy: -28.045 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -455.780160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.780160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.708706 (E_RNA) where: Base-Base interactions energy: -274.757 where: short stacking energy: -133.774 Base-Backbone interact. energy: -0.135 local terms energy: -181.816005 where: bonds (distance) C4'-P energy: -42.170 bonds (distance) P-C4' energy: -39.421 flat angles C4'-P-C4' energy: -41.641 flat angles P-C4'-P energy: -28.006 tors. eta vs tors. theta energy: -30.578 Dist. restrs. and SS energy: 0.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -417.240880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.240880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.271652 (E_RNA) where: Base-Base interactions energy: -255.688 where: short stacking energy: -116.244 Base-Backbone interact. energy: -0.161 local terms energy: -162.422894 where: bonds (distance) C4'-P energy: -32.652 bonds (distance) P-C4' energy: -41.643 flat angles C4'-P-C4' energy: -40.609 flat angles P-C4'-P energy: -30.195 tors. eta vs tors. theta energy: -17.324 Dist. restrs. and SS energy: 1.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -736.457761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.457761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.845905 (E_RNA) where: Base-Base interactions energy: -485.199 where: short stacking energy: -232.173 Base-Backbone interact. energy: -2.054 local terms energy: -249.592906 where: bonds (distance) C4'-P energy: -44.911 bonds (distance) P-C4' energy: -46.316 flat angles C4'-P-C4' energy: -51.751 flat angles P-C4'-P energy: -40.404 tors. eta vs tors. theta energy: -66.210 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -647.186947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.186947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.352074 (E_RNA) where: Base-Base interactions energy: -425.597 where: short stacking energy: -202.772 Base-Backbone interact. energy: -1.169 local terms energy: -222.586175 where: bonds (distance) C4'-P energy: -42.870 bonds (distance) P-C4' energy: -47.062 flat angles C4'-P-C4' energy: -45.265 flat angles P-C4'-P energy: -31.555 tors. eta vs tors. theta energy: -55.834 Dist. restrs. and SS energy: 2.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -636.255346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.255346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.784517 (E_RNA) where: Base-Base interactions energy: -410.115 where: short stacking energy: -199.268 Base-Backbone interact. energy: -0.055 local terms energy: -226.614832 where: bonds (distance) C4'-P energy: -43.952 bonds (distance) P-C4' energy: -35.106 flat angles C4'-P-C4' energy: -51.104 flat angles P-C4'-P energy: -34.342 tors. eta vs tors. theta energy: -62.110 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -653.028152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.028152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.312064 (E_RNA) where: Base-Base interactions energy: -422.610 where: short stacking energy: -187.182 Base-Backbone interact. energy: 0.125 local terms energy: -231.826746 where: bonds (distance) C4'-P energy: -39.606 bonds (distance) P-C4' energy: -41.738 flat angles C4'-P-C4' energy: -53.705 flat angles P-C4'-P energy: -33.088 tors. eta vs tors. theta energy: -63.689 Dist. restrs. and SS energy: 1.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -546.916033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.916033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.304576 (E_RNA) where: Base-Base interactions energy: -342.094 where: short stacking energy: -176.614 Base-Backbone interact. energy: 0.947 local terms energy: -206.157668 where: bonds (distance) C4'-P energy: -41.521 bonds (distance) P-C4' energy: -41.538 flat angles C4'-P-C4' energy: -47.613 flat angles P-C4'-P energy: -33.222 tors. eta vs tors. theta energy: -42.263 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -510.876191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.876191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.419129 (E_RNA) where: Base-Base interactions energy: -320.945 where: short stacking energy: -144.652 Base-Backbone interact. energy: -0.961 local terms energy: -189.513549 where: bonds (distance) C4'-P energy: -43.465 bonds (distance) P-C4' energy: -48.074 flat angles C4'-P-C4' energy: -41.919 flat angles P-C4'-P energy: -21.948 tors. eta vs tors. theta energy: -34.107 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -490.713578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.713578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.442957 (E_RNA) where: Base-Base interactions energy: -297.601 where: short stacking energy: -136.337 Base-Backbone interact. energy: 0.738 local terms energy: -194.580071 where: bonds (distance) C4'-P energy: -48.443 bonds (distance) P-C4' energy: -42.026 flat angles C4'-P-C4' energy: -45.464 flat angles P-C4'-P energy: -28.298 tors. eta vs tors. theta energy: -30.349 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -474.275680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.275680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.043179 (E_RNA) where: Base-Base interactions energy: -301.936 where: short stacking energy: -144.629 Base-Backbone interact. energy: -0.244 local terms energy: -172.863911 where: bonds (distance) C4'-P energy: -41.546 bonds (distance) P-C4' energy: -31.241 flat angles C4'-P-C4' energy: -35.806 flat angles P-C4'-P energy: -26.847 tors. eta vs tors. theta energy: -37.423 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -470.219478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.219478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.642742 (E_RNA) where: Base-Base interactions energy: -277.238 where: short stacking energy: -130.268 Base-Backbone interact. energy: -0.918 local terms energy: -192.486576 where: bonds (distance) C4'-P energy: -44.031 bonds (distance) P-C4' energy: -39.811 flat angles C4'-P-C4' energy: -39.383 flat angles P-C4'-P energy: -33.046 tors. eta vs tors. theta energy: -36.215 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -433.606131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.606131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.321256 (E_RNA) where: Base-Base interactions energy: -284.061 where: short stacking energy: -132.928 Base-Backbone interact. energy: 0.964 local terms energy: -152.223711 where: bonds (distance) C4'-P energy: -27.537 bonds (distance) P-C4' energy: -36.776 flat angles C4'-P-C4' energy: -41.923 flat angles P-C4'-P energy: -15.220 tors. eta vs tors. theta energy: -30.766 Dist. restrs. and SS energy: 1.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -727.670292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.670292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.113802 (E_RNA) where: Base-Base interactions energy: -488.334 where: short stacking energy: -230.534 Base-Backbone interact. energy: 0.856 local terms energy: -240.636024 where: bonds (distance) C4'-P energy: -48.222 bonds (distance) P-C4' energy: -46.328 flat angles C4'-P-C4' energy: -46.701 flat angles P-C4'-P energy: -31.815 tors. eta vs tors. theta energy: -67.571 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -653.712831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.712831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.990181 (E_RNA) where: Base-Base interactions energy: -418.709 where: short stacking energy: -202.565 Base-Backbone interact. energy: -0.245 local terms energy: -236.035423 where: bonds (distance) C4'-P energy: -45.608 bonds (distance) P-C4' energy: -47.141 flat angles C4'-P-C4' energy: -49.091 flat angles P-C4'-P energy: -34.011 tors. eta vs tors. theta energy: -60.185 Dist. restrs. and SS energy: 1.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -642.373134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.373134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.612499 (E_RNA) where: Base-Base interactions energy: -415.872 where: short stacking energy: -189.798 Base-Backbone interact. energy: -0.253 local terms energy: -226.487674 where: bonds (distance) C4'-P energy: -45.874 bonds (distance) P-C4' energy: -50.329 flat angles C4'-P-C4' energy: -47.632 flat angles P-C4'-P energy: -30.563 tors. eta vs tors. theta energy: -52.088 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -646.149845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.149845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.807030 (E_RNA) where: Base-Base interactions energy: -419.715 where: short stacking energy: -189.715 Base-Backbone interact. energy: -1.013 local terms energy: -227.078942 where: bonds (distance) C4'-P energy: -46.985 bonds (distance) P-C4' energy: -47.621 flat angles C4'-P-C4' energy: -45.850 flat angles P-C4'-P energy: -26.512 tors. eta vs tors. theta energy: -60.111 Dist. restrs. and SS energy: 1.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -532.048474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.048474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.809588 (E_RNA) where: Base-Base interactions energy: -339.734 where: short stacking energy: -162.442 Base-Backbone interact. energy: -1.293 local terms energy: -191.782068 where: bonds (distance) C4'-P energy: -44.063 bonds (distance) P-C4' energy: -42.173 flat angles C4'-P-C4' energy: -45.028 flat angles P-C4'-P energy: -27.934 tors. eta vs tors. theta energy: -32.585 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -518.966884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.966884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.429906 (E_RNA) where: Base-Base interactions energy: -318.578 where: short stacking energy: -159.534 Base-Backbone interact. energy: -0.022 local terms energy: -200.830206 where: bonds (distance) C4'-P energy: -43.009 bonds (distance) P-C4' energy: -40.641 flat angles C4'-P-C4' energy: -41.588 flat angles P-C4'-P energy: -29.587 tors. eta vs tors. theta energy: -46.006 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -498.496086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.496086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.660470 (E_RNA) where: Base-Base interactions energy: -319.766 where: short stacking energy: -151.140 Base-Backbone interact. energy: -0.491 local terms energy: -178.402958 where: bonds (distance) C4'-P energy: -37.431 bonds (distance) P-C4' energy: -44.040 flat angles C4'-P-C4' energy: -39.470 flat angles P-C4'-P energy: -23.043 tors. eta vs tors. theta energy: -34.419 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -468.817913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.817913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.634616 (E_RNA) where: Base-Base interactions energy: -288.005 where: short stacking energy: -132.002 Base-Backbone interact. energy: -1.128 local terms energy: -180.501489 where: bonds (distance) C4'-P energy: -33.621 bonds (distance) P-C4' energy: -41.531 flat angles C4'-P-C4' energy: -37.988 flat angles P-C4'-P energy: -37.419 tors. eta vs tors. theta energy: -29.943 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -439.720059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.720059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.594665 (E_RNA) where: Base-Base interactions energy: -270.900 where: short stacking energy: -123.318 Base-Backbone interact. energy: -0.625 local terms energy: -169.069986 where: bonds (distance) C4'-P energy: -37.492 bonds (distance) P-C4' energy: -43.208 flat angles C4'-P-C4' energy: -33.733 flat angles P-C4'-P energy: -26.117 tors. eta vs tors. theta energy: -28.520 Dist. restrs. and SS energy: 0.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -424.238286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.238286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.715930 (E_RNA) where: Base-Base interactions energy: -278.236 where: short stacking energy: -129.095 Base-Backbone interact. energy: -0.312 local terms energy: -146.168355 where: bonds (distance) C4'-P energy: -34.184 bonds (distance) P-C4' energy: -37.924 flat angles C4'-P-C4' energy: -26.297 flat angles P-C4'-P energy: -20.850 tors. eta vs tors. theta energy: -26.913 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -714.654630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.654630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.406985 (E_RNA) where: Base-Base interactions energy: -483.591 where: short stacking energy: -220.633 Base-Backbone interact. energy: -0.446 local terms energy: -232.370894 where: bonds (distance) C4'-P energy: -34.306 bonds (distance) P-C4' energy: -52.996 flat angles C4'-P-C4' energy: -46.348 flat angles P-C4'-P energy: -33.385 tors. eta vs tors. theta energy: -65.336 Dist. restrs. and SS energy: 1.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -658.396305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.396305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.101526 (E_RNA) where: Base-Base interactions energy: -422.285 where: short stacking energy: -203.534 Base-Backbone interact. energy: -0.169 local terms energy: -237.647574 where: bonds (distance) C4'-P energy: -52.019 bonds (distance) P-C4' energy: -52.195 flat angles C4'-P-C4' energy: -47.607 flat angles P-C4'-P energy: -29.626 tors. eta vs tors. theta energy: -56.200 Dist. restrs. and SS energy: 1.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -671.955757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.955757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.330244 (E_RNA) where: Base-Base interactions energy: -438.251 where: short stacking energy: -193.719 Base-Backbone interact. energy: -0.411 local terms energy: -233.668766 where: bonds (distance) C4'-P energy: -42.786 bonds (distance) P-C4' energy: -48.817 flat angles C4'-P-C4' energy: -52.370 flat angles P-C4'-P energy: -34.415 tors. eta vs tors. theta energy: -55.281 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -634.590161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.590161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.871748 (E_RNA) where: Base-Base interactions energy: -418.543 where: short stacking energy: -193.353 Base-Backbone interact. energy: -1.421 local terms energy: -214.907599 where: bonds (distance) C4'-P energy: -46.429 bonds (distance) P-C4' energy: -38.981 flat angles C4'-P-C4' energy: -40.836 flat angles P-C4'-P energy: -31.080 tors. eta vs tors. theta energy: -57.581 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -546.006055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.006055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.527179 (E_RNA) where: Base-Base interactions energy: -338.236 where: short stacking energy: -155.703 Base-Backbone interact. energy: -0.428 local terms energy: -207.863338 where: bonds (distance) C4'-P energy: -40.246 bonds (distance) P-C4' energy: -42.995 flat angles C4'-P-C4' energy: -49.454 flat angles P-C4'-P energy: -29.757 tors. eta vs tors. theta energy: -45.411 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -507.322170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.322170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.746564 (E_RNA) where: Base-Base interactions energy: -312.916 where: short stacking energy: -140.709 Base-Backbone interact. energy: -0.271 local terms energy: -194.559978 where: bonds (distance) C4'-P energy: -36.363 bonds (distance) P-C4' energy: -47.290 flat angles C4'-P-C4' energy: -51.623 flat angles P-C4'-P energy: -28.195 tors. eta vs tors. theta energy: -31.088 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -507.277960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.277960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.139610 (E_RNA) where: Base-Base interactions energy: -319.254 where: short stacking energy: -165.258 Base-Backbone interact. energy: 0.413 local terms energy: -189.299381 where: bonds (distance) C4'-P energy: -37.427 bonds (distance) P-C4' energy: -37.970 flat angles C4'-P-C4' energy: -51.962 flat angles P-C4'-P energy: -22.697 tors. eta vs tors. theta energy: -39.245 Dist. restrs. and SS energy: 0.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -443.633515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.633515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.267028 (E_RNA) where: Base-Base interactions energy: -251.369 where: short stacking energy: -120.521 Base-Backbone interact. energy: 1.512 local terms energy: -194.409812 where: bonds (distance) C4'-P energy: -39.146 bonds (distance) P-C4' energy: -48.258 flat angles C4'-P-C4' energy: -45.265 flat angles P-C4'-P energy: -31.514 tors. eta vs tors. theta energy: -30.227 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -426.505289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.505289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.962340 (E_RNA) where: Base-Base interactions energy: -261.007 where: short stacking energy: -124.072 Base-Backbone interact. energy: -1.445 local terms energy: -164.510334 where: bonds (distance) C4'-P energy: -39.775 bonds (distance) P-C4' energy: -38.301 flat angles C4'-P-C4' energy: -45.212 flat angles P-C4'-P energy: -23.386 tors. eta vs tors. theta energy: -17.837 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -415.892779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.892779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.291263 (E_RNA) where: Base-Base interactions energy: -250.571 where: short stacking energy: -116.199 Base-Backbone interact. energy: -0.459 local terms energy: -167.261055 where: bonds (distance) C4'-P energy: -43.365 bonds (distance) P-C4' energy: -27.535 flat angles C4'-P-C4' energy: -39.927 flat angles P-C4'-P energy: -29.195 tors. eta vs tors. theta energy: -27.240 Dist. restrs. and SS energy: 2.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -730.494527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.494527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.903391 (E_RNA) where: Base-Base interactions energy: -482.736 where: short stacking energy: -239.232 Base-Backbone interact. energy: 1.023 local terms energy: -249.190656 where: bonds (distance) C4'-P energy: -51.752 bonds (distance) P-C4' energy: -41.000 flat angles C4'-P-C4' energy: -47.333 flat angles P-C4'-P energy: -36.198 tors. eta vs tors. theta energy: -72.909 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -687.360565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.360565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.795992 (E_RNA) where: Base-Base interactions energy: -448.012 where: short stacking energy: -212.952 Base-Backbone interact. energy: -2.029 local terms energy: -237.754879 where: bonds (distance) C4'-P energy: -41.729 bonds (distance) P-C4' energy: -48.688 flat angles C4'-P-C4' energy: -45.122 flat angles P-C4'-P energy: -32.938 tors. eta vs tors. theta energy: -69.277 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -652.580708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.580708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.349062 (E_RNA) where: Base-Base interactions energy: -425.587 where: short stacking energy: -207.623 Base-Backbone interact. energy: -0.479 local terms energy: -227.283907 where: bonds (distance) C4'-P energy: -44.881 bonds (distance) P-C4' energy: -50.458 flat angles C4'-P-C4' energy: -47.163 flat angles P-C4'-P energy: -22.707 tors. eta vs tors. theta energy: -62.075 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -560.771892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.771892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.545363 (E_RNA) where: Base-Base interactions energy: -355.521 where: short stacking energy: -176.787 Base-Backbone interact. energy: -0.145 local terms energy: -205.879320 where: bonds (distance) C4'-P energy: -41.488 bonds (distance) P-C4' energy: -48.533 flat angles C4'-P-C4' energy: -45.656 flat angles P-C4'-P energy: -27.508 tors. eta vs tors. theta energy: -42.694 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -606.216429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.216429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.888645 (E_RNA) where: Base-Base interactions energy: -404.468 where: short stacking energy: -177.359 Base-Backbone interact. energy: -1.472 local terms energy: -200.948896 where: bonds (distance) C4'-P energy: -43.356 bonds (distance) P-C4' energy: -34.859 flat angles C4'-P-C4' energy: -41.209 flat angles P-C4'-P energy: -28.219 tors. eta vs tors. theta energy: -53.306 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -514.397585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.397585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.836510 (E_RNA) where: Base-Base interactions energy: -328.102 where: short stacking energy: -150.405 Base-Backbone interact. energy: -0.663 local terms energy: -186.071131 where: bonds (distance) C4'-P energy: -34.947 bonds (distance) P-C4' energy: -43.596 flat angles C4'-P-C4' energy: -48.934 flat angles P-C4'-P energy: -27.509 tors. eta vs tors. theta energy: -31.085 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -492.273847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.273847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.666996 (E_RNA) where: Base-Base interactions energy: -298.158 where: short stacking energy: -144.581 Base-Backbone interact. energy: -0.957 local terms energy: -194.551760 where: bonds (distance) C4'-P energy: -35.918 bonds (distance) P-C4' energy: -41.941 flat angles C4'-P-C4' energy: -43.445 flat angles P-C4'-P energy: -34.998 tors. eta vs tors. theta energy: -38.252 Dist. restrs. and SS energy: 1.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -459.025552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.025552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.249047 (E_RNA) where: Base-Base interactions energy: -306.870 where: short stacking energy: -141.739 Base-Backbone interact. energy: 0.382 local terms energy: -152.760429 where: bonds (distance) C4'-P energy: -46.053 bonds (distance) P-C4' energy: -19.909 flat angles C4'-P-C4' energy: -39.821 flat angles P-C4'-P energy: -24.714 tors. eta vs tors. theta energy: -22.263 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -454.709154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.709154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.821566 (E_RNA) where: Base-Base interactions energy: -284.929 where: short stacking energy: -137.577 Base-Backbone interact. energy: -0.762 local terms energy: -170.129944 where: bonds (distance) C4'-P energy: -48.059 bonds (distance) P-C4' energy: -35.308 flat angles C4'-P-C4' energy: -33.463 flat angles P-C4'-P energy: -18.829 tors. eta vs tors. theta energy: -34.471 Dist. restrs. and SS energy: 1.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -423.184099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.184099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.562872 (E_RNA) where: Base-Base interactions energy: -255.453 where: short stacking energy: -109.913 Base-Backbone interact. energy: -0.530 local terms energy: -167.579769 where: bonds (distance) C4'-P energy: -44.548 bonds (distance) P-C4' energy: -40.702 flat angles C4'-P-C4' energy: -25.698 flat angles P-C4'-P energy: -34.921 tors. eta vs tors. theta energy: -21.710 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -715.436756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.436756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.233578 (E_RNA) where: Base-Base interactions energy: -471.623 where: short stacking energy: -215.783 Base-Backbone interact. energy: -1.224 local terms energy: -244.385987 where: bonds (distance) C4'-P energy: -50.905 bonds (distance) P-C4' energy: -42.662 flat angles C4'-P-C4' energy: -51.459 flat angles P-C4'-P energy: -36.145 tors. eta vs tors. theta energy: -63.215 Dist. restrs. and SS energy: 1.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -696.956614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.956614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.443426 (E_RNA) where: Base-Base interactions energy: -472.786 where: short stacking energy: -210.557 Base-Backbone interact. energy: -1.172 local terms energy: -223.485560 where: bonds (distance) C4'-P energy: -38.946 bonds (distance) P-C4' energy: -45.728 flat angles C4'-P-C4' energy: -48.030 flat angles P-C4'-P energy: -34.561 tors. eta vs tors. theta energy: -56.221 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -656.423661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.423661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.863624 (E_RNA) where: Base-Base interactions energy: -431.468 where: short stacking energy: -203.295 Base-Backbone interact. energy: -0.253 local terms energy: -225.142545 where: bonds (distance) C4'-P energy: -46.823 bonds (distance) P-C4' energy: -39.797 flat angles C4'-P-C4' energy: -42.869 flat angles P-C4'-P energy: -37.921 tors. eta vs tors. theta energy: -57.732 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -550.614030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.614030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.387983 (E_RNA) where: Base-Base interactions energy: -361.207 where: short stacking energy: -180.749 Base-Backbone interact. energy: -1.914 local terms energy: -189.267665 where: bonds (distance) C4'-P energy: -39.549 bonds (distance) P-C4' energy: -44.879 flat angles C4'-P-C4' energy: -42.377 flat angles P-C4'-P energy: -19.721 tors. eta vs tors. theta energy: -42.743 Dist. restrs. and SS energy: 1.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -606.390432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.390432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.876480 (E_RNA) where: Base-Base interactions energy: -407.072 where: short stacking energy: -196.853 Base-Backbone interact. energy: 0.889 local terms energy: -200.693667 where: bonds (distance) C4'-P energy: -36.011 bonds (distance) P-C4' energy: -36.891 flat angles C4'-P-C4' energy: -39.757 flat angles P-C4'-P energy: -30.453 tors. eta vs tors. theta energy: -57.582 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -508.839078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.839078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.111842 (E_RNA) where: Base-Base interactions energy: -312.860 where: short stacking energy: -151.885 Base-Backbone interact. energy: 1.249 local terms energy: -197.500495 where: bonds (distance) C4'-P energy: -47.783 bonds (distance) P-C4' energy: -32.194 flat angles C4'-P-C4' energy: -51.744 flat angles P-C4'-P energy: -31.326 tors. eta vs tors. theta energy: -34.454 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -505.164875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.164875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.347131 (E_RNA) where: Base-Base interactions energy: -316.759 where: short stacking energy: -149.871 Base-Backbone interact. energy: -1.607 local terms energy: -186.981079 where: bonds (distance) C4'-P energy: -42.131 bonds (distance) P-C4' energy: -48.047 flat angles C4'-P-C4' energy: -34.895 flat angles P-C4'-P energy: -26.329 tors. eta vs tors. theta energy: -35.579 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -460.640929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.640929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.965877 (E_RNA) where: Base-Base interactions energy: -276.443 where: short stacking energy: -136.969 Base-Backbone interact. energy: -0.750 local terms energy: -183.773179 where: bonds (distance) C4'-P energy: -47.823 bonds (distance) P-C4' energy: -47.573 flat angles C4'-P-C4' energy: -44.248 flat angles P-C4'-P energy: -17.287 tors. eta vs tors. theta energy: -26.842 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -445.447146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.447146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.972419 (E_RNA) where: Base-Base interactions energy: -269.434 where: short stacking energy: -134.027 Base-Backbone interact. energy: 0.430 local terms energy: -178.967895 where: bonds (distance) C4'-P energy: -42.769 bonds (distance) P-C4' energy: -37.825 flat angles C4'-P-C4' energy: -41.462 flat angles P-C4'-P energy: -26.567 tors. eta vs tors. theta energy: -30.345 Dist. restrs. and SS energy: 2.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -424.546936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.546936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.022565 (E_RNA) where: Base-Base interactions energy: -256.938 where: short stacking energy: -115.689 Base-Backbone interact. energy: 5.280 local terms energy: -173.364323 where: bonds (distance) C4'-P energy: -44.786 bonds (distance) P-C4' energy: -37.184 flat angles C4'-P-C4' energy: -47.445 flat angles P-C4'-P energy: -23.904 tors. eta vs tors. theta energy: -20.046 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -718.210497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.210497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.192574 (E_RNA) where: Base-Base interactions energy: -482.529 where: short stacking energy: -224.991 Base-Backbone interact. energy: 3.301 local terms energy: -239.964745 where: bonds (distance) C4'-P energy: -47.439 bonds (distance) P-C4' energy: -43.632 flat angles C4'-P-C4' energy: -50.808 flat angles P-C4'-P energy: -36.606 tors. eta vs tors. theta energy: -61.479 Dist. restrs. and SS energy: 0.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -710.137637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.137637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.425972 (E_RNA) where: Base-Base interactions energy: -473.736 where: short stacking energy: -220.395 Base-Backbone interact. energy: -1.873 local terms energy: -234.816872 where: bonds (distance) C4'-P energy: -35.803 bonds (distance) P-C4' energy: -48.567 flat angles C4'-P-C4' energy: -50.332 flat angles P-C4'-P energy: -32.629 tors. eta vs tors. theta energy: -67.486 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -642.072980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.072980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.326684 (E_RNA) where: Base-Base interactions energy: -409.674 where: short stacking energy: -197.571 Base-Backbone interact. energy: -0.357 local terms energy: -232.295250 where: bonds (distance) C4'-P energy: -47.144 bonds (distance) P-C4' energy: -48.420 flat angles C4'-P-C4' energy: -48.224 flat angles P-C4'-P energy: -35.645 tors. eta vs tors. theta energy: -52.862 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -633.991765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.991765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.896210 (E_RNA) where: Base-Base interactions energy: -422.371 where: short stacking energy: -197.601 Base-Backbone interact. energy: -0.451 local terms energy: -212.074321 where: bonds (distance) C4'-P energy: -38.796 bonds (distance) P-C4' energy: -45.521 flat angles C4'-P-C4' energy: -45.265 flat angles P-C4'-P energy: -22.078 tors. eta vs tors. theta energy: -60.413 Dist. restrs. and SS energy: 0.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -549.926471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.926471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.678730 (E_RNA) where: Base-Base interactions energy: -342.589 where: short stacking energy: -170.275 Base-Backbone interact. energy: -1.606 local terms energy: -207.483614 where: bonds (distance) C4'-P energy: -44.142 bonds (distance) P-C4' energy: -37.661 flat angles C4'-P-C4' energy: -42.477 flat angles P-C4'-P energy: -34.252 tors. eta vs tors. theta energy: -48.952 Dist. restrs. and SS energy: 1.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -506.316606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.316606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.929598 (E_RNA) where: Base-Base interactions energy: -305.880 where: short stacking energy: -151.038 Base-Backbone interact. energy: -0.698 local terms energy: -200.351732 where: bonds (distance) C4'-P energy: -39.277 bonds (distance) P-C4' energy: -47.686 flat angles C4'-P-C4' energy: -44.738 flat angles P-C4'-P energy: -36.446 tors. eta vs tors. theta energy: -32.205 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -490.714379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.714379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.878623 (E_RNA) where: Base-Base interactions energy: -305.519 where: short stacking energy: -145.583 Base-Backbone interact. energy: -0.863 local terms energy: -185.496927 where: bonds (distance) C4'-P energy: -35.781 bonds (distance) P-C4' energy: -42.780 flat angles C4'-P-C4' energy: -43.882 flat angles P-C4'-P energy: -28.641 tors. eta vs tors. theta energy: -34.413 Dist. restrs. and SS energy: 1.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -473.965892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.965892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.666677 (E_RNA) where: Base-Base interactions energy: -294.428 where: short stacking energy: -130.210 Base-Backbone interact. energy: 0.354 local terms energy: -180.592196 where: bonds (distance) C4'-P energy: -39.800 bonds (distance) P-C4' energy: -46.802 flat angles C4'-P-C4' energy: -41.446 flat angles P-C4'-P energy: -28.588 tors. eta vs tors. theta energy: -23.956 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -448.857033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.857033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.538134 (E_RNA) where: Base-Base interactions energy: -284.186 where: short stacking energy: -119.727 Base-Backbone interact. energy: 0.649 local terms energy: -166.000927 where: bonds (distance) C4'-P energy: -27.644 bonds (distance) P-C4' energy: -46.562 flat angles C4'-P-C4' energy: -39.688 flat angles P-C4'-P energy: -27.040 tors. eta vs tors. theta energy: -25.067 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -440.694437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.694437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.495231 (E_RNA) where: Base-Base interactions energy: -271.359 where: short stacking energy: -129.035 Base-Backbone interact. energy: -0.609 local terms energy: -169.527323 where: bonds (distance) C4'-P energy: -40.479 bonds (distance) P-C4' energy: -41.785 flat angles C4'-P-C4' energy: -48.196 flat angles P-C4'-P energy: -12.929 tors. eta vs tors. theta energy: -26.138 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -713.890774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.890774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.526101 (E_RNA) where: Base-Base interactions energy: -461.304 where: short stacking energy: -199.771 Base-Backbone interact. energy: -1.109 local terms energy: -252.113275 where: bonds (distance) C4'-P energy: -57.672 bonds (distance) P-C4' energy: -43.226 flat angles C4'-P-C4' energy: -50.644 flat angles P-C4'-P energy: -33.382 tors. eta vs tors. theta energy: -67.190 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -702.374756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.374756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.421579 (E_RNA) where: Base-Base interactions energy: -488.820 where: short stacking energy: -218.491 Base-Backbone interact. energy: -0.875 local terms energy: -212.726490 where: bonds (distance) C4'-P energy: -39.237 bonds (distance) P-C4' energy: -49.307 flat angles C4'-P-C4' energy: -38.609 flat angles P-C4'-P energy: -25.305 tors. eta vs tors. theta energy: -60.268 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -649.868585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.868585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.897401 (E_RNA) where: Base-Base interactions energy: -436.599 where: short stacking energy: -202.840 Base-Backbone interact. energy: -0.766 local terms energy: -214.532115 where: bonds (distance) C4'-P energy: -42.503 bonds (distance) P-C4' energy: -34.332 flat angles C4'-P-C4' energy: -46.938 flat angles P-C4'-P energy: -34.688 tors. eta vs tors. theta energy: -56.072 Dist. restrs. and SS energy: 2.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -610.371210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.371210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.865261 (E_RNA) where: Base-Base interactions energy: -382.938 where: short stacking energy: -182.232 Base-Backbone interact. energy: -1.531 local terms energy: -226.396479 where: bonds (distance) C4'-P energy: -48.883 bonds (distance) P-C4' energy: -43.530 flat angles C4'-P-C4' energy: -55.274 flat angles P-C4'-P energy: -30.882 tors. eta vs tors. theta energy: -47.828 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -546.043992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.043992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.360192 (E_RNA) where: Base-Base interactions energy: -337.745 where: short stacking energy: -168.223 Base-Backbone interact. energy: -0.306 local terms energy: -208.308803 where: bonds (distance) C4'-P energy: -42.836 bonds (distance) P-C4' energy: -42.668 flat angles C4'-P-C4' energy: -46.762 flat angles P-C4'-P energy: -24.796 tors. eta vs tors. theta energy: -51.247 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -515.690200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.690200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.813717 (E_RNA) where: Base-Base interactions energy: -315.817 where: short stacking energy: -167.400 Base-Backbone interact. energy: -0.242 local terms energy: -199.754479 where: bonds (distance) C4'-P energy: -47.852 bonds (distance) P-C4' energy: -46.795 flat angles C4'-P-C4' energy: -45.078 flat angles P-C4'-P energy: -19.503 tors. eta vs tors. theta energy: -40.527 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -473.165855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.165855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.221175 (E_RNA) where: Base-Base interactions energy: -297.208 where: short stacking energy: -143.475 Base-Backbone interact. energy: 0.568 local terms energy: -178.581751 where: bonds (distance) C4'-P energy: -34.570 bonds (distance) P-C4' energy: -44.249 flat angles C4'-P-C4' energy: -41.124 flat angles P-C4'-P energy: -22.173 tors. eta vs tors. theta energy: -36.466 Dist. restrs. and SS energy: 2.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -479.112227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.112227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.731146 (E_RNA) where: Base-Base interactions energy: -267.748 where: short stacking energy: -138.621 Base-Backbone interact. energy: -0.687 local terms energy: -211.295623 where: bonds (distance) C4'-P energy: -41.700 bonds (distance) P-C4' energy: -46.544 flat angles C4'-P-C4' energy: -48.350 flat angles P-C4'-P energy: -39.621 tors. eta vs tors. theta energy: -35.082 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -466.532662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.532662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.836843 (E_RNA) where: Base-Base interactions energy: -309.753 where: short stacking energy: -153.535 Base-Backbone interact. energy: -0.350 local terms energy: -156.733848 where: bonds (distance) C4'-P energy: -31.628 bonds (distance) P-C4' energy: -22.143 flat angles C4'-P-C4' energy: -39.990 flat angles P-C4'-P energy: -29.967 tors. eta vs tors. theta energy: -33.007 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -415.114806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.114806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.436722 (E_RNA) where: Base-Base interactions energy: -265.171 where: short stacking energy: -120.701 Base-Backbone interact. energy: 0.576 local terms energy: -152.841404 where: bonds (distance) C4'-P energy: -36.221 bonds (distance) P-C4' energy: -34.053 flat angles C4'-P-C4' energy: -35.854 flat angles P-C4'-P energy: -19.328 tors. eta vs tors. theta energy: -27.385 Dist. restrs. and SS energy: 2.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -726.647964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.647964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.872062 (E_RNA) where: Base-Base interactions energy: -473.054 where: short stacking energy: -209.145 Base-Backbone interact. energy: -2.336 local terms energy: -251.482872 where: bonds (distance) C4'-P energy: -43.362 bonds (distance) P-C4' energy: -44.775 flat angles C4'-P-C4' energy: -56.957 flat angles P-C4'-P energy: -42.016 tors. eta vs tors. theta energy: -64.373 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -689.761748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.761748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.517124 (E_RNA) where: Base-Base interactions energy: -453.435 where: short stacking energy: -201.659 Base-Backbone interact. energy: -1.066 local terms energy: -237.016186 where: bonds (distance) C4'-P energy: -46.561 bonds (distance) P-C4' energy: -48.160 flat angles C4'-P-C4' energy: -52.130 flat angles P-C4'-P energy: -27.925 tors. eta vs tors. theta energy: -62.240 Dist. restrs. and SS energy: 1.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -668.854672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.854672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.961911 (E_RNA) where: Base-Base interactions energy: -436.562 where: short stacking energy: -190.505 Base-Backbone interact. energy: -0.463 local terms energy: -233.936918 where: bonds (distance) C4'-P energy: -40.902 bonds (distance) P-C4' energy: -48.555 flat angles C4'-P-C4' energy: -53.307 flat angles P-C4'-P energy: -30.955 tors. eta vs tors. theta energy: -60.219 Dist. restrs. and SS energy: 2.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -604.714312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.714312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.317346 (E_RNA) where: Base-Base interactions energy: -393.127 where: short stacking energy: -176.983 Base-Backbone interact. energy: 5.415 local terms energy: -217.605364 where: bonds (distance) C4'-P energy: -47.080 bonds (distance) P-C4' energy: -38.065 flat angles C4'-P-C4' energy: -44.445 flat angles P-C4'-P energy: -35.878 tors. eta vs tors. theta energy: -52.138 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -544.000055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.000055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.236460 (E_RNA) where: Base-Base interactions energy: -343.534 where: short stacking energy: -160.570 Base-Backbone interact. energy: -1.395 local terms energy: -199.307505 where: bonds (distance) C4'-P energy: -47.680 bonds (distance) P-C4' energy: -44.188 flat angles C4'-P-C4' energy: -40.599 flat angles P-C4'-P energy: -26.114 tors. eta vs tors. theta energy: -40.726 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -487.330354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.330354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.923556 (E_RNA) where: Base-Base interactions energy: -308.147 where: short stacking energy: -143.099 Base-Backbone interact. energy: -0.933 local terms energy: -178.843234 where: bonds (distance) C4'-P energy: -40.676 bonds (distance) P-C4' energy: -43.457 flat angles C4'-P-C4' energy: -40.395 flat angles P-C4'-P energy: -26.621 tors. eta vs tors. theta energy: -27.695 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -497.124906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.124906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.303607 (E_RNA) where: Base-Base interactions energy: -308.472 where: short stacking energy: -143.092 Base-Backbone interact. energy: -0.934 local terms energy: -188.897431 where: bonds (distance) C4'-P energy: -34.964 bonds (distance) P-C4' energy: -37.611 flat angles C4'-P-C4' energy: -41.388 flat angles P-C4'-P energy: -33.101 tors. eta vs tors. theta energy: -41.833 Dist. restrs. and SS energy: 1.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -466.801152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.801152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.857827 (E_RNA) where: Base-Base interactions energy: -291.428 where: short stacking energy: -131.699 Base-Backbone interact. energy: -0.954 local terms energy: -176.476152 where: bonds (distance) C4'-P energy: -40.973 bonds (distance) P-C4' energy: -42.345 flat angles C4'-P-C4' energy: -36.042 flat angles P-C4'-P energy: -26.396 tors. eta vs tors. theta energy: -30.720 Dist. restrs. and SS energy: 2.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -446.727084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.727084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.296516 (E_RNA) where: Base-Base interactions energy: -281.737 where: short stacking energy: -127.084 Base-Backbone interact. energy: 0.070 local terms energy: -166.628739 where: bonds (distance) C4'-P energy: -35.818 bonds (distance) P-C4' energy: -32.713 flat angles C4'-P-C4' energy: -39.287 flat angles P-C4'-P energy: -21.427 tors. eta vs tors. theta energy: -37.384 Dist. restrs. and SS energy: 1.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -409.653450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.653450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.582255 (E_RNA) where: Base-Base interactions energy: -247.844 where: short stacking energy: -109.342 Base-Backbone interact. energy: 1.710 local terms energy: -164.447481 where: bonds (distance) C4'-P energy: -40.073 bonds (distance) P-C4' energy: -45.258 flat angles C4'-P-C4' energy: -42.036 flat angles P-C4'-P energy: -17.568 tors. eta vs tors. theta energy: -19.513 Dist. restrs. and SS energy: 0.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -712.273412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.273412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.231808 (E_RNA) where: Base-Base interactions energy: -488.678 where: short stacking energy: -222.777 Base-Backbone interact. energy: -3.244 local terms energy: -221.310358 where: bonds (distance) C4'-P energy: -43.654 bonds (distance) P-C4' energy: -44.047 flat angles C4'-P-C4' energy: -41.890 flat angles P-C4'-P energy: -31.831 tors. eta vs tors. theta energy: -59.887 Dist. restrs. and SS energy: 0.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -697.271317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.271317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.958311 (E_RNA) where: Base-Base interactions energy: -452.373 where: short stacking energy: -220.797 Base-Backbone interact. energy: -3.296 local terms energy: -242.289136 where: bonds (distance) C4'-P energy: -47.037 bonds (distance) P-C4' energy: -40.990 flat angles C4'-P-C4' energy: -50.438 flat angles P-C4'-P energy: -32.749 tors. eta vs tors. theta energy: -71.076 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -628.575394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.575394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.695613 (E_RNA) where: Base-Base interactions energy: -408.313 where: short stacking energy: -187.394 Base-Backbone interact. energy: -0.496 local terms energy: -221.887277 where: bonds (distance) C4'-P energy: -49.074 bonds (distance) P-C4' energy: -44.581 flat angles C4'-P-C4' energy: -49.174 flat angles P-C4'-P energy: -25.661 tors. eta vs tors. theta energy: -53.396 Dist. restrs. and SS energy: 2.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -592.811717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.811717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.338499 (E_RNA) where: Base-Base interactions energy: -382.529 where: short stacking energy: -154.699 Base-Backbone interact. energy: -0.467 local terms energy: -210.342194 where: bonds (distance) C4'-P energy: -48.123 bonds (distance) P-C4' energy: -45.396 flat angles C4'-P-C4' energy: -45.938 flat angles P-C4'-P energy: -28.429 tors. eta vs tors. theta energy: -42.457 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -545.724704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.724704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.465469 (E_RNA) where: Base-Base interactions energy: -336.837 where: short stacking energy: -165.214 Base-Backbone interact. energy: -0.431 local terms energy: -209.198077 where: bonds (distance) C4'-P energy: -43.594 bonds (distance) P-C4' energy: -46.226 flat angles C4'-P-C4' energy: -44.404 flat angles P-C4'-P energy: -30.094 tors. eta vs tors. theta energy: -44.880 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -499.592662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.592662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.312066 (E_RNA) where: Base-Base interactions energy: -298.428 where: short stacking energy: -129.532 Base-Backbone interact. energy: -1.923 local terms energy: -199.960761 where: bonds (distance) C4'-P energy: -42.585 bonds (distance) P-C4' energy: -45.912 flat angles C4'-P-C4' energy: -40.787 flat angles P-C4'-P energy: -28.321 tors. eta vs tors. theta energy: -42.355 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -470.032357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.032357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.814497 (E_RNA) where: Base-Base interactions energy: -297.617 where: short stacking energy: -146.652 Base-Backbone interact. energy: -0.460 local terms energy: -172.738116 where: bonds (distance) C4'-P energy: -43.094 bonds (distance) P-C4' energy: -31.094 flat angles C4'-P-C4' energy: -36.510 flat angles P-C4'-P energy: -32.245 tors. eta vs tors. theta energy: -29.796 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -466.778488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.778488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.106897 (E_RNA) where: Base-Base interactions energy: -276.444 where: short stacking energy: -123.008 Base-Backbone interact. energy: -1.522 local terms energy: -189.141573 where: bonds (distance) C4'-P energy: -41.029 bonds (distance) P-C4' energy: -35.132 flat angles C4'-P-C4' energy: -44.946 flat angles P-C4'-P energy: -32.655 tors. eta vs tors. theta energy: -35.380 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -423.745650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.745650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.025595 (E_RNA) where: Base-Base interactions energy: -260.281 where: short stacking energy: -124.469 Base-Backbone interact. energy: -0.968 local terms energy: -162.777273 where: bonds (distance) C4'-P energy: -29.807 bonds (distance) P-C4' energy: -37.725 flat angles C4'-P-C4' energy: -43.580 flat angles P-C4'-P energy: -23.903 tors. eta vs tors. theta energy: -27.762 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -428.837697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.837697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.048485 (E_RNA) where: Base-Base interactions energy: -277.112 where: short stacking energy: -132.367 Base-Backbone interact. energy: 1.522 local terms energy: -153.458146 where: bonds (distance) C4'-P energy: -25.732 bonds (distance) P-C4' energy: -44.934 flat angles C4'-P-C4' energy: -31.554 flat angles P-C4'-P energy: -28.530 tors. eta vs tors. theta energy: -22.708 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -716.668753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.668753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.014599 (E_RNA) where: Base-Base interactions energy: -473.127 where: short stacking energy: -210.291 Base-Backbone interact. energy: -1.551 local terms energy: -242.336560 where: bonds (distance) C4'-P energy: -48.550 bonds (distance) P-C4' energy: -40.860 flat angles C4'-P-C4' energy: -47.385 flat angles P-C4'-P energy: -38.231 tors. eta vs tors. theta energy: -67.311 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -665.992726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.992726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.206802 (E_RNA) where: Base-Base interactions energy: -440.523 where: short stacking energy: -216.502 Base-Backbone interact. energy: -1.405 local terms energy: -224.279133 where: bonds (distance) C4'-P energy: -37.616 bonds (distance) P-C4' energy: -44.393 flat angles C4'-P-C4' energy: -48.721 flat angles P-C4'-P energy: -27.094 tors. eta vs tors. theta energy: -66.455 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -672.985806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.985806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.684979 (E_RNA) where: Base-Base interactions energy: -435.432 where: short stacking energy: -209.729 Base-Backbone interact. energy: -0.152 local terms energy: -239.101587 where: bonds (distance) C4'-P energy: -42.797 bonds (distance) P-C4' energy: -47.797 flat angles C4'-P-C4' energy: -49.955 flat angles P-C4'-P energy: -35.873 tors. eta vs tors. theta energy: -62.681 Dist. restrs. and SS energy: 1.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -605.003578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.003578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.284349 (E_RNA) where: Base-Base interactions energy: -388.562 where: short stacking energy: -166.628 Base-Backbone interact. energy: -0.812 local terms energy: -215.911308 where: bonds (distance) C4'-P energy: -43.066 bonds (distance) P-C4' energy: -43.408 flat angles C4'-P-C4' energy: -53.284 flat angles P-C4'-P energy: -36.909 tors. eta vs tors. theta energy: -39.245 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -543.244240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.244240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.672550 (E_RNA) where: Base-Base interactions energy: -324.674 where: short stacking energy: -162.841 Base-Backbone interact. energy: -0.268 local terms energy: -218.731122 where: bonds (distance) C4'-P energy: -51.499 bonds (distance) P-C4' energy: -45.631 flat angles C4'-P-C4' energy: -43.232 flat angles P-C4'-P energy: -30.669 tors. eta vs tors. theta energy: -47.701 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -501.806863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.806863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.754386 (E_RNA) where: Base-Base interactions energy: -320.068 where: short stacking energy: -155.947 Base-Backbone interact. energy: -0.447 local terms energy: -184.238415 where: bonds (distance) C4'-P energy: -33.660 bonds (distance) P-C4' energy: -44.185 flat angles C4'-P-C4' energy: -44.277 flat angles P-C4'-P energy: -24.900 tors. eta vs tors. theta energy: -37.217 Dist. restrs. and SS energy: 2.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -473.455276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.455276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.702567 (E_RNA) where: Base-Base interactions energy: -290.618 where: short stacking energy: -145.463 Base-Backbone interact. energy: -1.380 local terms energy: -181.705181 where: bonds (distance) C4'-P energy: -42.094 bonds (distance) P-C4' energy: -43.576 flat angles C4'-P-C4' energy: -33.978 flat angles P-C4'-P energy: -29.291 tors. eta vs tors. theta energy: -32.766 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -459.357387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.357387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.896700 (E_RNA) where: Base-Base interactions energy: -279.482 where: short stacking energy: -136.194 Base-Backbone interact. energy: -0.853 local terms energy: -179.562039 where: bonds (distance) C4'-P energy: -46.167 bonds (distance) P-C4' energy: -45.349 flat angles C4'-P-C4' energy: -38.783 flat angles P-C4'-P energy: -15.952 tors. eta vs tors. theta energy: -33.311 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -433.101839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.101839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.648103 (E_RNA) where: Base-Base interactions energy: -273.995 where: short stacking energy: -125.670 Base-Backbone interact. energy: 5.050 local terms energy: -164.702730 where: bonds (distance) C4'-P energy: -37.050 bonds (distance) P-C4' energy: -39.749 flat angles C4'-P-C4' energy: -40.388 flat angles P-C4'-P energy: -24.961 tors. eta vs tors. theta energy: -22.554 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -427.412020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.412020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.339825 (E_RNA) where: Base-Base interactions energy: -254.846 where: short stacking energy: -113.710 Base-Backbone interact. energy: 0.047 local terms energy: -173.540873 where: bonds (distance) C4'-P energy: -37.846 bonds (distance) P-C4' energy: -45.487 flat angles C4'-P-C4' energy: -36.296 flat angles P-C4'-P energy: -34.552 tors. eta vs tors. theta energy: -19.360 Dist. restrs. and SS energy: 0.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -718.000211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.000211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.310667 (E_RNA) where: Base-Base interactions energy: -472.307 where: short stacking energy: -220.232 Base-Backbone interact. energy: -1.275 local terms energy: -244.729264 where: bonds (distance) C4'-P energy: -53.631 bonds (distance) P-C4' energy: -51.695 flat angles C4'-P-C4' energy: -42.693 flat angles P-C4'-P energy: -29.352 tors. eta vs tors. theta energy: -67.359 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -656.496308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.496308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.666404 (E_RNA) where: Base-Base interactions energy: -412.943 where: short stacking energy: -202.064 Base-Backbone interact. energy: -0.548 local terms energy: -243.175942 where: bonds (distance) C4'-P energy: -45.267 bonds (distance) P-C4' energy: -48.551 flat angles C4'-P-C4' energy: -49.542 flat angles P-C4'-P energy: -35.649 tors. eta vs tors. theta energy: -64.167 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -652.762609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.762609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.049711 (E_RNA) where: Base-Base interactions energy: -421.784 where: short stacking energy: -201.041 Base-Backbone interact. energy: -0.386 local terms energy: -230.878946 where: bonds (distance) C4'-P energy: -43.309 bonds (distance) P-C4' energy: -43.208 flat angles C4'-P-C4' energy: -51.995 flat angles P-C4'-P energy: -38.075 tors. eta vs tors. theta energy: -54.292 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -602.745745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.745745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.921187 (E_RNA) where: Base-Base interactions energy: -376.622 where: short stacking energy: -171.464 Base-Backbone interact. energy: -1.013 local terms energy: -225.286051 where: bonds (distance) C4'-P energy: -46.827 bonds (distance) P-C4' energy: -42.114 flat angles C4'-P-C4' energy: -48.756 flat angles P-C4'-P energy: -34.964 tors. eta vs tors. theta energy: -52.626 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -533.475894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.475894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.485407 (E_RNA) where: Base-Base interactions energy: -329.120 where: short stacking energy: -157.437 Base-Backbone interact. energy: -0.386 local terms energy: -204.979262 where: bonds (distance) C4'-P energy: -43.332 bonds (distance) P-C4' energy: -42.069 flat angles C4'-P-C4' energy: -41.560 flat angles P-C4'-P energy: -37.393 tors. eta vs tors. theta energy: -40.625 Dist. restrs. and SS energy: 1.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -514.627841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.627841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.999151 (E_RNA) where: Base-Base interactions energy: -317.995 where: short stacking energy: -151.992 Base-Backbone interact. energy: -0.201 local terms energy: -196.803211 where: bonds (distance) C4'-P energy: -40.558 bonds (distance) P-C4' energy: -45.482 flat angles C4'-P-C4' energy: -37.472 flat angles P-C4'-P energy: -31.961 tors. eta vs tors. theta energy: -41.331 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -472.378494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.378494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.675840 (E_RNA) where: Base-Base interactions energy: -294.011 where: short stacking energy: -139.073 Base-Backbone interact. energy: -0.310 local terms energy: -178.354740 where: bonds (distance) C4'-P energy: -34.682 bonds (distance) P-C4' energy: -43.357 flat angles C4'-P-C4' energy: -38.481 flat angles P-C4'-P energy: -28.307 tors. eta vs tors. theta energy: -33.528 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -446.025665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.025665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.249815 (E_RNA) where: Base-Base interactions energy: -290.083 where: short stacking energy: -144.262 Base-Backbone interact. energy: -0.591 local terms energy: -156.575851 where: bonds (distance) C4'-P energy: -31.556 bonds (distance) P-C4' energy: -42.777 flat angles C4'-P-C4' energy: -34.347 flat angles P-C4'-P energy: -26.201 tors. eta vs tors. theta energy: -21.695 Dist. restrs. and SS energy: 1.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -458.455936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.455936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.017291 (E_RNA) where: Base-Base interactions energy: -281.681 where: short stacking energy: -123.816 Base-Backbone interact. energy: -0.504 local terms energy: -176.832132 where: bonds (distance) C4'-P energy: -38.574 bonds (distance) P-C4' energy: -36.875 flat angles C4'-P-C4' energy: -39.240 flat angles P-C4'-P energy: -29.403 tors. eta vs tors. theta energy: -32.739 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -431.086298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.086298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.697972 (E_RNA) where: Base-Base interactions energy: -273.487 where: short stacking energy: -133.862 Base-Backbone interact. energy: 1.295 local terms energy: -159.505687 where: bonds (distance) C4'-P energy: -27.820 bonds (distance) P-C4' energy: -37.986 flat angles C4'-P-C4' energy: -43.985 flat angles P-C4'-P energy: -20.352 tors. eta vs tors. theta energy: -29.363 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -710.112513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.112513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.220356 (E_RNA) where: Base-Base interactions energy: -462.928 where: short stacking energy: -215.623 Base-Backbone interact. energy: -0.983 local terms energy: -247.308603 where: bonds (distance) C4'-P energy: -52.804 bonds (distance) P-C4' energy: -44.292 flat angles C4'-P-C4' energy: -47.923 flat angles P-C4'-P energy: -34.642 tors. eta vs tors. theta energy: -67.648 Dist. restrs. and SS energy: 1.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -660.724014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.724014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.977875 (E_RNA) where: Base-Base interactions energy: -424.957 where: short stacking energy: -223.669 Base-Backbone interact. energy: -0.082 local terms energy: -235.938831 where: bonds (distance) C4'-P energy: -50.326 bonds (distance) P-C4' energy: -47.958 flat angles C4'-P-C4' energy: -48.547 flat angles P-C4'-P energy: -28.862 tors. eta vs tors. theta energy: -60.246 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -653.063415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.063415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.987622 (E_RNA) where: Base-Base interactions energy: -416.373 where: short stacking energy: -199.011 Base-Backbone interact. energy: -1.414 local terms energy: -236.200192 where: bonds (distance) C4'-P energy: -43.924 bonds (distance) P-C4' energy: -51.328 flat angles C4'-P-C4' energy: -43.913 flat angles P-C4'-P energy: -33.212 tors. eta vs tors. theta energy: -63.824 Dist. restrs. and SS energy: 0.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -534.650886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.650886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.183387 (E_RNA) where: Base-Base interactions energy: -325.388 where: short stacking energy: -157.690 Base-Backbone interact. energy: 0.478 local terms energy: -210.273149 where: bonds (distance) C4'-P energy: -49.143 bonds (distance) P-C4' energy: -47.306 flat angles C4'-P-C4' energy: -45.428 flat angles P-C4'-P energy: -31.411 tors. eta vs tors. theta energy: -36.985 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -582.790193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.790193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.446497 (E_RNA) where: Base-Base interactions energy: -371.934 where: short stacking energy: -156.126 Base-Backbone interact. energy: -0.325 local terms energy: -213.187737 where: bonds (distance) C4'-P energy: -41.295 bonds (distance) P-C4' energy: -47.744 flat angles C4'-P-C4' energy: -43.003 flat angles P-C4'-P energy: -36.831 tors. eta vs tors. theta energy: -44.316 Dist. restrs. and SS energy: 2.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -486.954293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.954293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.536572 (E_RNA) where: Base-Base interactions energy: -307.373 where: short stacking energy: -163.065 Base-Backbone interact. energy: -0.729 local terms energy: -179.433834 where: bonds (distance) C4'-P energy: -35.874 bonds (distance) P-C4' energy: -39.105 flat angles C4'-P-C4' energy: -40.327 flat angles P-C4'-P energy: -30.806 tors. eta vs tors. theta energy: -33.323 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -477.669583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.669583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.232882 (E_RNA) where: Base-Base interactions energy: -269.282 where: short stacking energy: -133.345 Base-Backbone interact. energy: 1.421 local terms energy: -210.371816 where: bonds (distance) C4'-P energy: -40.657 bonds (distance) P-C4' energy: -52.267 flat angles C4'-P-C4' energy: -48.814 flat angles P-C4'-P energy: -33.727 tors. eta vs tors. theta energy: -34.906 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -458.205612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.205612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.742176 (E_RNA) where: Base-Base interactions energy: -296.066 where: short stacking energy: -144.930 Base-Backbone interact. energy: 1.082 local terms energy: -163.758617 where: bonds (distance) C4'-P energy: -46.653 bonds (distance) P-C4' energy: -30.426 flat angles C4'-P-C4' energy: -39.275 flat angles P-C4'-P energy: -20.059 tors. eta vs tors. theta energy: -27.347 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -470.064541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.064541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.200259 (E_RNA) where: Base-Base interactions energy: -295.217 where: short stacking energy: -152.065 Base-Backbone interact. energy: -0.463 local terms energy: -174.520194 where: bonds (distance) C4'-P energy: -38.209 bonds (distance) P-C4' energy: -34.334 flat angles C4'-P-C4' energy: -36.892 flat angles P-C4'-P energy: -32.215 tors. eta vs tors. theta energy: -32.871 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -407.801179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.801179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.478442 (E_RNA) where: Base-Base interactions energy: -265.242 where: short stacking energy: -115.302 Base-Backbone interact. energy: -0.772 local terms energy: -142.464306 where: bonds (distance) C4'-P energy: -30.361 bonds (distance) P-C4' energy: -45.243 flat angles C4'-P-C4' energy: -31.258 flat angles P-C4'-P energy: -20.269 tors. eta vs tors. theta energy: -15.332 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -725.238285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.238285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.654706 (E_RNA) where: Base-Base interactions energy: -487.600 where: short stacking energy: -208.943 Base-Backbone interact. energy: 0.851 local terms energy: -238.905642 where: bonds (distance) C4'-P energy: -54.740 bonds (distance) P-C4' energy: -40.535 flat angles C4'-P-C4' energy: -49.378 flat angles P-C4'-P energy: -29.601 tors. eta vs tors. theta energy: -64.652 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -675.862750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.862750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.382481 (E_RNA) where: Base-Base interactions energy: -438.191 where: short stacking energy: -210.153 Base-Backbone interact. energy: -0.969 local terms energy: -237.221905 where: bonds (distance) C4'-P energy: -40.933 bonds (distance) P-C4' energy: -55.613 flat angles C4'-P-C4' energy: -47.829 flat angles P-C4'-P energy: -28.725 tors. eta vs tors. theta energy: -64.122 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -664.589412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.589412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.605663 (E_RNA) where: Base-Base interactions energy: -420.785 where: short stacking energy: -204.754 Base-Backbone interact. energy: -1.299 local terms energy: -243.521534 where: bonds (distance) C4'-P energy: -46.637 bonds (distance) P-C4' energy: -41.009 flat angles C4'-P-C4' energy: -56.387 flat angles P-C4'-P energy: -36.390 tors. eta vs tors. theta energy: -63.098 Dist. restrs. and SS energy: 1.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -548.949345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.949345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.274648 (E_RNA) where: Base-Base interactions energy: -330.340 where: short stacking energy: -172.606 Base-Backbone interact. energy: -0.266 local terms energy: -218.668664 where: bonds (distance) C4'-P energy: -43.988 bonds (distance) P-C4' energy: -42.482 flat angles C4'-P-C4' energy: -55.222 flat angles P-C4'-P energy: -35.225 tors. eta vs tors. theta energy: -41.751 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -586.642010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.642010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.403092 (E_RNA) where: Base-Base interactions energy: -375.739 where: short stacking energy: -184.182 Base-Backbone interact. energy: -0.850 local terms energy: -210.813947 where: bonds (distance) C4'-P energy: -42.342 bonds (distance) P-C4' energy: -48.628 flat angles C4'-P-C4' energy: -40.937 flat angles P-C4'-P energy: -28.586 tors. eta vs tors. theta energy: -50.320 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -511.045832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.045832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.330929 (E_RNA) where: Base-Base interactions energy: -329.774 where: short stacking energy: -157.868 Base-Backbone interact. energy: -0.318 local terms energy: -181.238395 where: bonds (distance) C4'-P energy: -39.493 bonds (distance) P-C4' energy: -38.315 flat angles C4'-P-C4' energy: -36.438 flat angles P-C4'-P energy: -23.881 tors. eta vs tors. theta energy: -43.111 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -477.888957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.888957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.080045 (E_RNA) where: Base-Base interactions energy: -293.503 where: short stacking energy: -155.566 Base-Backbone interact. energy: -0.400 local terms energy: -185.176872 where: bonds (distance) C4'-P energy: -47.386 bonds (distance) P-C4' energy: -38.106 flat angles C4'-P-C4' energy: -40.879 flat angles P-C4'-P energy: -24.852 tors. eta vs tors. theta energy: -33.955 Dist. restrs. and SS energy: 1.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -450.076835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.076835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.238474 (E_RNA) where: Base-Base interactions energy: -274.992 where: short stacking energy: -131.459 Base-Backbone interact. energy: -1.093 local terms energy: -174.153831 where: bonds (distance) C4'-P energy: -47.951 bonds (distance) P-C4' energy: -31.668 flat angles C4'-P-C4' energy: -40.736 flat angles P-C4'-P energy: -26.977 tors. eta vs tors. theta energy: -26.821 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -440.492687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.492687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.264295 (E_RNA) where: Base-Base interactions energy: -258.027 where: short stacking energy: -131.718 Base-Backbone interact. energy: -0.693 local terms energy: -182.544342 where: bonds (distance) C4'-P energy: -44.988 bonds (distance) P-C4' energy: -45.557 flat angles C4'-P-C4' energy: -39.571 flat angles P-C4'-P energy: -31.565 tors. eta vs tors. theta energy: -20.864 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -416.276750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.276750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.322864 (E_RNA) where: Base-Base interactions energy: -260.474 where: short stacking energy: -120.793 Base-Backbone interact. energy: -0.815 local terms energy: -156.034033 where: bonds (distance) C4'-P energy: -36.503 bonds (distance) P-C4' energy: -42.219 flat angles C4'-P-C4' energy: -27.627 flat angles P-C4'-P energy: -31.030 tors. eta vs tors. theta energy: -18.656 Dist. restrs. and SS energy: 1.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -735.033538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.033538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.507809 (E_RNA) where: Base-Base interactions energy: -473.093 where: short stacking energy: -215.599 Base-Backbone interact. energy: -1.219 local terms energy: -261.196426 where: bonds (distance) C4'-P energy: -48.758 bonds (distance) P-C4' energy: -45.669 flat angles C4'-P-C4' energy: -52.631 flat angles P-C4'-P energy: -46.958 tors. eta vs tors. theta energy: -67.180 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -660.718463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.718463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.387218 (E_RNA) where: Base-Base interactions energy: -443.710 where: short stacking energy: -196.727 Base-Backbone interact. energy: -0.487 local terms energy: -217.190687 where: bonds (distance) C4'-P energy: -43.603 bonds (distance) P-C4' energy: -42.145 flat angles C4'-P-C4' energy: -52.169 flat angles P-C4'-P energy: -31.318 tors. eta vs tors. theta energy: -47.956 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -639.510124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.510124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.689973 (E_RNA) where: Base-Base interactions energy: -417.974 where: short stacking energy: -198.742 Base-Backbone interact. energy: 0.509 local terms energy: -222.225159 where: bonds (distance) C4'-P energy: -41.903 bonds (distance) P-C4' energy: -46.401 flat angles C4'-P-C4' energy: -43.901 flat angles P-C4'-P energy: -32.346 tors. eta vs tors. theta energy: -57.674 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -603.562527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.562527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.135971 (E_RNA) where: Base-Base interactions energy: -392.975 where: short stacking energy: -181.808 Base-Backbone interact. energy: -1.855 local terms energy: -209.305879 where: bonds (distance) C4'-P energy: -31.586 bonds (distance) P-C4' energy: -49.974 flat angles C4'-P-C4' energy: -49.151 flat angles P-C4'-P energy: -30.479 tors. eta vs tors. theta energy: -48.116 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -526.454527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.454527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.239135 (E_RNA) where: Base-Base interactions energy: -341.314 where: short stacking energy: -172.881 Base-Backbone interact. energy: -1.205 local terms energy: -184.720080 where: bonds (distance) C4'-P energy: -32.029 bonds (distance) P-C4' energy: -38.671 flat angles C4'-P-C4' energy: -46.710 flat angles P-C4'-P energy: -26.105 tors. eta vs tors. theta energy: -41.205 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -500.708219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.708219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.916321 (E_RNA) where: Base-Base interactions energy: -308.679 where: short stacking energy: -145.644 Base-Backbone interact. energy: -0.892 local terms energy: -191.345243 where: bonds (distance) C4'-P energy: -52.191 bonds (distance) P-C4' energy: -37.969 flat angles C4'-P-C4' energy: -42.155 flat angles P-C4'-P energy: -23.586 tors. eta vs tors. theta energy: -35.444 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -463.299205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.299205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.917597 (E_RNA) where: Base-Base interactions energy: -280.621 where: short stacking energy: -138.350 Base-Backbone interact. energy: 2.292 local terms energy: -185.589082 where: bonds (distance) C4'-P energy: -41.182 bonds (distance) P-C4' energy: -38.500 flat angles C4'-P-C4' energy: -47.659 flat angles P-C4'-P energy: -28.211 tors. eta vs tors. theta energy: -30.037 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -456.958904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.958904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.334303 (E_RNA) where: Base-Base interactions energy: -281.265 where: short stacking energy: -140.361 Base-Backbone interact. energy: -2.087 local terms energy: -173.981728 where: bonds (distance) C4'-P energy: -42.839 bonds (distance) P-C4' energy: -35.028 flat angles C4'-P-C4' energy: -38.256 flat angles P-C4'-P energy: -24.079 tors. eta vs tors. theta energy: -33.780 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -426.264829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.264829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.460448 (E_RNA) where: Base-Base interactions energy: -267.556 where: short stacking energy: -131.690 Base-Backbone interact. energy: -0.685 local terms energy: -159.219370 where: bonds (distance) C4'-P energy: -36.868 bonds (distance) P-C4' energy: -33.364 flat angles C4'-P-C4' energy: -35.831 flat angles P-C4'-P energy: -24.452 tors. eta vs tors. theta energy: -28.704 Dist. restrs. and SS energy: 1.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -418.300438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.300438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.920400 (E_RNA) where: Base-Base interactions energy: -249.297 where: short stacking energy: -118.870 Base-Backbone interact. energy: -1.062 local terms energy: -168.562327 where: bonds (distance) C4'-P energy: -42.446 bonds (distance) P-C4' energy: -50.173 flat angles C4'-P-C4' energy: -30.729 flat angles P-C4'-P energy: -24.789 tors. eta vs tors. theta energy: -20.425 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -733.837353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.837353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.157889 (E_RNA) where: Base-Base interactions energy: -490.830 where: short stacking energy: -222.891 Base-Backbone interact. energy: -1.721 local terms energy: -241.606564 where: bonds (distance) C4'-P energy: -50.661 bonds (distance) P-C4' energy: -36.769 flat angles C4'-P-C4' energy: -52.423 flat angles P-C4'-P energy: -34.734 tors. eta vs tors. theta energy: -67.020 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -681.105759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.105759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.655496 (E_RNA) where: Base-Base interactions energy: -453.865 where: short stacking energy: -216.039 Base-Backbone interact. energy: -0.713 local terms energy: -228.077871 where: bonds (distance) C4'-P energy: -41.356 bonds (distance) P-C4' energy: -50.382 flat angles C4'-P-C4' energy: -41.333 flat angles P-C4'-P energy: -28.335 tors. eta vs tors. theta energy: -66.672 Dist. restrs. and SS energy: 1.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -638.798176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.798176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.431069 (E_RNA) where: Base-Base interactions energy: -419.011 where: short stacking energy: -182.246 Base-Backbone interact. energy: 3.264 local terms energy: -223.683136 where: bonds (distance) C4'-P energy: -47.331 bonds (distance) P-C4' energy: -44.716 flat angles C4'-P-C4' energy: -47.756 flat angles P-C4'-P energy: -35.149 tors. eta vs tors. theta energy: -48.731 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -623.024056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.024056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.228578 (E_RNA) where: Base-Base interactions energy: -413.365 where: short stacking energy: -192.099 Base-Backbone interact. energy: -0.081 local terms energy: -209.782850 where: bonds (distance) C4'-P energy: -39.426 bonds (distance) P-C4' energy: -39.864 flat angles C4'-P-C4' energy: -46.382 flat angles P-C4'-P energy: -29.723 tors. eta vs tors. theta energy: -54.387 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -540.978330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.978330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.748850 (E_RNA) where: Base-Base interactions energy: -336.132 where: short stacking energy: -159.432 Base-Backbone interact. energy: -0.833 local terms energy: -204.783792 where: bonds (distance) C4'-P energy: -39.486 bonds (distance) P-C4' energy: -45.973 flat angles C4'-P-C4' energy: -42.943 flat angles P-C4'-P energy: -31.638 tors. eta vs tors. theta energy: -44.744 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -475.751118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.751118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.666601 (E_RNA) where: Base-Base interactions energy: -285.783 where: short stacking energy: -125.348 Base-Backbone interact. energy: -2.277 local terms energy: -188.606714 where: bonds (distance) C4'-P energy: -48.353 bonds (distance) P-C4' energy: -42.919 flat angles C4'-P-C4' energy: -39.853 flat angles P-C4'-P energy: -27.153 tors. eta vs tors. theta energy: -30.328 Dist. restrs. and SS energy: 0.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -474.627657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.627657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.771553 (E_RNA) where: Base-Base interactions energy: -305.460 where: short stacking energy: -145.994 Base-Backbone interact. energy: -0.876 local terms energy: -168.435676 where: bonds (distance) C4'-P energy: -37.895 bonds (distance) P-C4' energy: -36.618 flat angles C4'-P-C4' energy: -41.901 flat angles P-C4'-P energy: -22.428 tors. eta vs tors. theta energy: -29.594 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -460.386655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.386655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.975443 (E_RNA) where: Base-Base interactions energy: -298.063 where: short stacking energy: -146.936 Base-Backbone interact. energy: -0.936 local terms energy: -161.976096 where: bonds (distance) C4'-P energy: -39.555 bonds (distance) P-C4' energy: -33.474 flat angles C4'-P-C4' energy: -22.261 flat angles P-C4'-P energy: -32.815 tors. eta vs tors. theta energy: -33.871 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -457.569667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.569667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.454353 (E_RNA) where: Base-Base interactions energy: -296.486 where: short stacking energy: -132.192 Base-Backbone interact. energy: -1.306 local terms energy: -160.662148 where: bonds (distance) C4'-P energy: -29.611 bonds (distance) P-C4' energy: -34.445 flat angles C4'-P-C4' energy: -40.988 flat angles P-C4'-P energy: -29.355 tors. eta vs tors. theta energy: -26.263 Dist. restrs. and SS energy: 0.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -419.354528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.354528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.913809 (E_RNA) where: Base-Base interactions energy: -276.466 where: short stacking energy: -114.030 Base-Backbone interact. energy: 0.275 local terms energy: -143.722541 where: bonds (distance) C4'-P energy: -31.685 bonds (distance) P-C4' energy: -35.805 flat angles C4'-P-C4' energy: -27.378 flat angles P-C4'-P energy: -22.134 tors. eta vs tors. theta energy: -26.720 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -745.206771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.206771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.084463 (E_RNA) where: Base-Base interactions energy: -495.612 where: short stacking energy: -224.916 Base-Backbone interact. energy: -1.317 local terms energy: -249.155894 where: bonds (distance) C4'-P energy: -46.101 bonds (distance) P-C4' energy: -46.288 flat angles C4'-P-C4' energy: -50.011 flat angles P-C4'-P energy: -37.897 tors. eta vs tors. theta energy: -68.859 Dist. restrs. and SS energy: 0.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -661.135151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.135151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.070756 (E_RNA) where: Base-Base interactions energy: -434.656 where: short stacking energy: -206.322 Base-Backbone interact. energy: -0.586 local terms energy: -226.828496 where: bonds (distance) C4'-P energy: -30.580 bonds (distance) P-C4' energy: -49.317 flat angles C4'-P-C4' energy: -55.658 flat angles P-C4'-P energy: -31.106 tors. eta vs tors. theta energy: -60.167 Dist. restrs. and SS energy: 0.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -631.008559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.008559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.339713 (E_RNA) where: Base-Base interactions energy: -401.041 where: short stacking energy: -195.157 Base-Backbone interact. energy: 1.526 local terms energy: -232.824020 where: bonds (distance) C4'-P energy: -50.320 bonds (distance) P-C4' energy: -41.143 flat angles C4'-P-C4' energy: -52.389 flat angles P-C4'-P energy: -34.801 tors. eta vs tors. theta energy: -54.171 Dist. restrs. and SS energy: 1.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -601.492903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.492903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.188030 (E_RNA) where: Base-Base interactions energy: -400.871 where: short stacking energy: -191.374 Base-Backbone interact. energy: 0.645 local terms energy: -201.962808 where: bonds (distance) C4'-P energy: -36.533 bonds (distance) P-C4' energy: -35.965 flat angles C4'-P-C4' energy: -51.391 flat angles P-C4'-P energy: -27.778 tors. eta vs tors. theta energy: -50.295 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -544.340527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.340527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.695395 (E_RNA) where: Base-Base interactions energy: -337.412 where: short stacking energy: -154.582 Base-Backbone interact. energy: -0.515 local terms energy: -206.768175 where: bonds (distance) C4'-P energy: -42.793 bonds (distance) P-C4' energy: -47.067 flat angles C4'-P-C4' energy: -44.211 flat angles P-C4'-P energy: -29.318 tors. eta vs tors. theta energy: -43.379 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -500.753997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.753997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.355596 (E_RNA) where: Base-Base interactions energy: -313.373 where: short stacking energy: -150.085 Base-Backbone interact. energy: -0.978 local terms energy: -187.004983 where: bonds (distance) C4'-P energy: -42.154 bonds (distance) P-C4' energy: -38.832 flat angles C4'-P-C4' energy: -46.947 flat angles P-C4'-P energy: -25.736 tors. eta vs tors. theta energy: -33.337 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -480.886560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.886560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.527399 (E_RNA) where: Base-Base interactions energy: -310.877 where: short stacking energy: -156.702 Base-Backbone interact. energy: -0.073 local terms energy: -170.576848 where: bonds (distance) C4'-P energy: -28.103 bonds (distance) P-C4' energy: -37.418 flat angles C4'-P-C4' energy: -38.889 flat angles P-C4'-P energy: -26.881 tors. eta vs tors. theta energy: -39.287 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -454.923160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.923160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.495843 (E_RNA) where: Base-Base interactions energy: -276.514 where: short stacking energy: -135.586 Base-Backbone interact. energy: -1.077 local terms energy: -177.905508 where: bonds (distance) C4'-P energy: -43.052 bonds (distance) P-C4' energy: -40.905 flat angles C4'-P-C4' energy: -38.125 flat angles P-C4'-P energy: -23.174 tors. eta vs tors. theta energy: -32.650 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -470.188321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.188321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.256827 (E_RNA) where: Base-Base interactions energy: -285.722 where: short stacking energy: -138.179 Base-Backbone interact. energy: -0.306 local terms energy: -184.228261 where: bonds (distance) C4'-P energy: -45.852 bonds (distance) P-C4' energy: -43.833 flat angles C4'-P-C4' energy: -41.497 flat angles P-C4'-P energy: -25.911 tors. eta vs tors. theta energy: -27.135 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -438.128572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.128572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.841274 (E_RNA) where: Base-Base interactions energy: -279.484 where: short stacking energy: -122.061 Base-Backbone interact. energy: -0.825 local terms energy: -158.531829 where: bonds (distance) C4'-P energy: -42.022 bonds (distance) P-C4' energy: -36.378 flat angles C4'-P-C4' energy: -30.123 flat angles P-C4'-P energy: -28.049 tors. eta vs tors. theta energy: -21.959 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -731.701963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.701963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.042312 (E_RNA) where: Base-Base interactions energy: -487.603 where: short stacking energy: -214.243 Base-Backbone interact. energy: -3.377 local terms energy: -241.062201 where: bonds (distance) C4'-P energy: -41.428 bonds (distance) P-C4' energy: -50.200 flat angles C4'-P-C4' energy: -45.321 flat angles P-C4'-P energy: -37.655 tors. eta vs tors. theta energy: -66.459 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -654.805454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.805454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.506988 (E_RNA) where: Base-Base interactions energy: -430.421 where: short stacking energy: -209.292 Base-Backbone interact. energy: -1.821 local terms energy: -223.265190 where: bonds (distance) C4'-P energy: -48.768 bonds (distance) P-C4' energy: -38.168 flat angles C4'-P-C4' energy: -44.386 flat angles P-C4'-P energy: -28.282 tors. eta vs tors. theta energy: -63.661 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -619.540242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.540242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.371727 (E_RNA) where: Base-Base interactions energy: -393.746 where: short stacking energy: -181.073 Base-Backbone interact. energy: -2.956 local terms energy: -223.670248 where: bonds (distance) C4'-P energy: -47.711 bonds (distance) P-C4' energy: -54.633 flat angles C4'-P-C4' energy: -40.972 flat angles P-C4'-P energy: -34.078 tors. eta vs tors. theta energy: -46.276 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -602.543760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.543760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.841316 (E_RNA) where: Base-Base interactions energy: -382.187 where: short stacking energy: -192.971 Base-Backbone interact. energy: -0.670 local terms energy: -219.983678 where: bonds (distance) C4'-P energy: -42.957 bonds (distance) P-C4' energy: -38.914 flat angles C4'-P-C4' energy: -47.662 flat angles P-C4'-P energy: -35.713 tors. eta vs tors. theta energy: -54.738 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -522.681883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.681883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.963445 (E_RNA) where: Base-Base interactions energy: -321.124 where: short stacking energy: -161.615 Base-Backbone interact. energy: -0.867 local terms energy: -200.972474 where: bonds (distance) C4'-P energy: -49.133 bonds (distance) P-C4' energy: -48.494 flat angles C4'-P-C4' energy: -46.464 flat angles P-C4'-P energy: -24.740 tors. eta vs tors. theta energy: -32.141 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -507.322295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.322295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.726168 (E_RNA) where: Base-Base interactions energy: -322.440 where: short stacking energy: -161.707 Base-Backbone interact. energy: -0.116 local terms energy: -185.170790 where: bonds (distance) C4'-P energy: -37.197 bonds (distance) P-C4' energy: -44.975 flat angles C4'-P-C4' energy: -41.903 flat angles P-C4'-P energy: -19.488 tors. eta vs tors. theta energy: -41.608 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -473.811129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.811129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.978586 (E_RNA) where: Base-Base interactions energy: -287.416 where: short stacking energy: -135.359 Base-Backbone interact. energy: -0.336 local terms energy: -186.226861 where: bonds (distance) C4'-P energy: -33.310 bonds (distance) P-C4' energy: -42.595 flat angles C4'-P-C4' energy: -46.226 flat angles P-C4'-P energy: -32.086 tors. eta vs tors. theta energy: -32.010 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -452.800257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.800257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.729489 (E_RNA) where: Base-Base interactions energy: -274.958 where: short stacking energy: -123.498 Base-Backbone interact. energy: -1.694 local terms energy: -177.077239 where: bonds (distance) C4'-P energy: -44.623 bonds (distance) P-C4' energy: -38.650 flat angles C4'-P-C4' energy: -43.422 flat angles P-C4'-P energy: -25.742 tors. eta vs tors. theta energy: -24.640 Dist. restrs. and SS energy: 0.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -460.467469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.467469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.913138 (E_RNA) where: Base-Base interactions energy: -291.200 where: short stacking energy: -123.412 Base-Backbone interact. energy: -0.496 local terms energy: -169.216336 where: bonds (distance) C4'-P energy: -36.831 bonds (distance) P-C4' energy: -37.195 flat angles C4'-P-C4' energy: -43.218 flat angles P-C4'-P energy: -22.358 tors. eta vs tors. theta energy: -29.614 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -430.594368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.594368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.967462 (E_RNA) where: Base-Base interactions energy: -265.355 where: short stacking energy: -109.444 Base-Backbone interact. energy: 1.972 local terms energy: -167.584130 where: bonds (distance) C4'-P energy: -31.297 bonds (distance) P-C4' energy: -45.275 flat angles C4'-P-C4' energy: -41.042 flat angles P-C4'-P energy: -28.879 tors. eta vs tors. theta energy: -21.090 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -735.822787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.822787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.289113 (E_RNA) where: Base-Base interactions energy: -497.999 where: short stacking energy: -206.216 Base-Backbone interact. energy: -1.082 local terms energy: -237.207711 where: bonds (distance) C4'-P energy: -35.897 bonds (distance) P-C4' energy: -47.889 flat angles C4'-P-C4' energy: -56.810 flat angles P-C4'-P energy: -32.185 tors. eta vs tors. theta energy: -64.428 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -663.939938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.939938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.254182 (E_RNA) where: Base-Base interactions energy: -429.782 where: short stacking energy: -194.881 Base-Backbone interact. energy: -1.520 local terms energy: -232.952891 where: bonds (distance) C4'-P energy: -49.938 bonds (distance) P-C4' energy: -44.099 flat angles C4'-P-C4' energy: -47.451 flat angles P-C4'-P energy: -37.479 tors. eta vs tors. theta energy: -53.986 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -633.330137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.330137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.900574 (E_RNA) where: Base-Base interactions energy: -403.174 where: short stacking energy: -201.841 Base-Backbone interact. energy: 0.137 local terms energy: -230.864175 where: bonds (distance) C4'-P energy: -41.997 bonds (distance) P-C4' energy: -48.650 flat angles C4'-P-C4' energy: -48.662 flat angles P-C4'-P energy: -36.452 tors. eta vs tors. theta energy: -55.103 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -601.413401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.413401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.501173 (E_RNA) where: Base-Base interactions energy: -375.008 where: short stacking energy: -184.049 Base-Backbone interact. energy: -0.683 local terms energy: -225.810860 where: bonds (distance) C4'-P energy: -41.961 bonds (distance) P-C4' energy: -43.365 flat angles C4'-P-C4' energy: -48.328 flat angles P-C4'-P energy: -34.218 tors. eta vs tors. theta energy: -57.939 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -549.349517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.349517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.124249 (E_RNA) where: Base-Base interactions energy: -324.097 where: short stacking energy: -167.835 Base-Backbone interact. energy: 1.418 local terms energy: -227.444782 where: bonds (distance) C4'-P energy: -45.975 bonds (distance) P-C4' energy: -47.871 flat angles C4'-P-C4' energy: -46.568 flat angles P-C4'-P energy: -34.863 tors. eta vs tors. theta energy: -52.167 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -513.531453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.531453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.765914 (E_RNA) where: Base-Base interactions energy: -325.755 where: short stacking energy: -164.077 Base-Backbone interact. energy: 1.218 local terms energy: -189.228523 where: bonds (distance) C4'-P energy: -40.009 bonds (distance) P-C4' energy: -41.919 flat angles C4'-P-C4' energy: -47.155 flat angles P-C4'-P energy: -21.867 tors. eta vs tors. theta energy: -38.279 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -492.696662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.696662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.921886 (E_RNA) where: Base-Base interactions energy: -299.934 where: short stacking energy: -161.726 Base-Backbone interact. energy: -0.472 local terms energy: -192.515616 where: bonds (distance) C4'-P energy: -48.577 bonds (distance) P-C4' energy: -34.797 flat angles C4'-P-C4' energy: -47.837 flat angles P-C4'-P energy: -24.239 tors. eta vs tors. theta energy: -37.066 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -491.749126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.749126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.376125 (E_RNA) where: Base-Base interactions energy: -308.958 where: short stacking energy: -143.189 Base-Backbone interact. energy: -1.916 local terms energy: -181.501917 where: bonds (distance) C4'-P energy: -33.638 bonds (distance) P-C4' energy: -45.028 flat angles C4'-P-C4' energy: -44.916 flat angles P-C4'-P energy: -22.142 tors. eta vs tors. theta energy: -35.778 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -454.552223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.552223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.847646 (E_RNA) where: Base-Base interactions energy: -277.148 where: short stacking energy: -125.375 Base-Backbone interact. energy: -0.228 local terms energy: -177.472407 where: bonds (distance) C4'-P energy: -41.391 bonds (distance) P-C4' energy: -50.445 flat angles C4'-P-C4' energy: -38.524 flat angles P-C4'-P energy: -18.191 tors. eta vs tors. theta energy: -28.922 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -434.950992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.950992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.039924 (E_RNA) where: Base-Base interactions energy: -273.434 where: short stacking energy: -132.856 Base-Backbone interact. energy: 2.830 local terms energy: -167.435952 where: bonds (distance) C4'-P energy: -34.549 bonds (distance) P-C4' energy: -34.220 flat angles C4'-P-C4' energy: -41.372 flat angles P-C4'-P energy: -23.544 tors. eta vs tors. theta energy: -33.751 Dist. restrs. and SS energy: 3.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -745.378895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.378895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.460647 (E_RNA) where: Base-Base interactions energy: -496.859 where: short stacking energy: -216.084 Base-Backbone interact. energy: -1.302 local terms energy: -248.299738 where: bonds (distance) C4'-P energy: -49.152 bonds (distance) P-C4' energy: -50.448 flat angles C4'-P-C4' energy: -51.264 flat angles P-C4'-P energy: -33.937 tors. eta vs tors. theta energy: -63.499 Dist. restrs. and SS energy: 1.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -645.470146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.470146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.080790 (E_RNA) where: Base-Base interactions energy: -419.276 where: short stacking energy: -201.001 Base-Backbone interact. energy: 0.291 local terms energy: -227.095375 where: bonds (distance) C4'-P energy: -45.967 bonds (distance) P-C4' energy: -46.716 flat angles C4'-P-C4' energy: -51.265 flat angles P-C4'-P energy: -32.428 tors. eta vs tors. theta energy: -50.720 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -628.835815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.835815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.298319 (E_RNA) where: Base-Base interactions energy: -403.883 where: short stacking energy: -191.715 Base-Backbone interact. energy: -0.868 local terms energy: -224.547569 where: bonds (distance) C4'-P energy: -49.223 bonds (distance) P-C4' energy: -48.161 flat angles C4'-P-C4' energy: -46.345 flat angles P-C4'-P energy: -29.310 tors. eta vs tors. theta energy: -51.509 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -604.018393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.018393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.585096 (E_RNA) where: Base-Base interactions energy: -378.735 where: short stacking energy: -175.855 Base-Backbone interact. energy: -1.053 local terms energy: -224.797150 where: bonds (distance) C4'-P energy: -47.206 bonds (distance) P-C4' energy: -45.821 flat angles C4'-P-C4' energy: -50.589 flat angles P-C4'-P energy: -29.717 tors. eta vs tors. theta energy: -51.464 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -523.670892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.670892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.813055 (E_RNA) where: Base-Base interactions energy: -321.742 where: short stacking energy: -166.184 Base-Backbone interact. energy: -1.116 local terms energy: -200.955010 where: bonds (distance) C4'-P energy: -38.599 bonds (distance) P-C4' energy: -46.564 flat angles C4'-P-C4' energy: -40.637 flat angles P-C4'-P energy: -31.056 tors. eta vs tors. theta energy: -44.098 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -516.545053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.545053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.722643 (E_RNA) where: Base-Base interactions energy: -321.908 where: short stacking energy: -156.061 Base-Backbone interact. energy: -0.962 local terms energy: -193.853303 where: bonds (distance) C4'-P energy: -46.640 bonds (distance) P-C4' energy: -42.193 flat angles C4'-P-C4' energy: -40.847 flat angles P-C4'-P energy: -27.200 tors. eta vs tors. theta energy: -36.974 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -485.236100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.236100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.570214 (E_RNA) where: Base-Base interactions energy: -274.675 where: short stacking energy: -138.443 Base-Backbone interact. energy: -1.522 local terms energy: -209.373604 where: bonds (distance) C4'-P energy: -47.830 bonds (distance) P-C4' energy: -46.016 flat angles C4'-P-C4' energy: -44.064 flat angles P-C4'-P energy: -33.378 tors. eta vs tors. theta energy: -38.085 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -468.759834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.759834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.477200 (E_RNA) where: Base-Base interactions energy: -300.476 where: short stacking energy: -152.483 Base-Backbone interact. energy: -1.539 local terms energy: -167.462054 where: bonds (distance) C4'-P energy: -30.183 bonds (distance) P-C4' energy: -40.000 flat angles C4'-P-C4' energy: -45.484 flat angles P-C4'-P energy: -27.871 tors. eta vs tors. theta energy: -23.924 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -433.877992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.877992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.041761 (E_RNA) where: Base-Base interactions energy: -265.563 where: short stacking energy: -127.027 Base-Backbone interact. energy: -0.198 local terms energy: -168.280194 where: bonds (distance) C4'-P energy: -40.166 bonds (distance) P-C4' energy: -40.394 flat angles C4'-P-C4' energy: -35.677 flat angles P-C4'-P energy: -24.290 tors. eta vs tors. theta energy: -27.753 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -435.642101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.642101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.503938 (E_RNA) where: Base-Base interactions energy: -265.972 where: short stacking energy: -120.828 Base-Backbone interact. energy: 2.019 local terms energy: -172.551572 where: bonds (distance) C4'-P energy: -41.964 bonds (distance) P-C4' energy: -53.515 flat angles C4'-P-C4' energy: -40.898 flat angles P-C4'-P energy: -13.180 tors. eta vs tors. theta energy: -22.995 Dist. restrs. and SS energy: 0.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -739.562157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.562157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.878249 (E_RNA) where: Base-Base interactions energy: -484.972 where: short stacking energy: -222.270 Base-Backbone interact. energy: -2.195 local terms energy: -252.710499 where: bonds (distance) C4'-P energy: -49.789 bonds (distance) P-C4' energy: -54.628 flat angles C4'-P-C4' energy: -49.056 flat angles P-C4'-P energy: -38.734 tors. eta vs tors. theta energy: -60.504 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -660.970335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.970335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.404200 (E_RNA) where: Base-Base interactions energy: -442.598 where: short stacking energy: -217.775 Base-Backbone interact. energy: -0.295 local terms energy: -218.510466 where: bonds (distance) C4'-P energy: -44.137 bonds (distance) P-C4' energy: -41.622 flat angles C4'-P-C4' energy: -48.046 flat angles P-C4'-P energy: -31.876 tors. eta vs tors. theta energy: -52.830 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -637.292902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.292902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.369592 (E_RNA) where: Base-Base interactions energy: -403.611 where: short stacking energy: -193.014 Base-Backbone interact. energy: -0.282 local terms energy: -233.476202 where: bonds (distance) C4'-P energy: -47.114 bonds (distance) P-C4' energy: -46.983 flat angles C4'-P-C4' energy: -53.984 flat angles P-C4'-P energy: -31.631 tors. eta vs tors. theta energy: -53.765 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -606.266994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.266994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.918473 (E_RNA) where: Base-Base interactions energy: -391.239 where: short stacking energy: -175.268 Base-Backbone interact. energy: -0.593 local terms energy: -215.086204 where: bonds (distance) C4'-P energy: -43.303 bonds (distance) P-C4' energy: -43.278 flat angles C4'-P-C4' energy: -53.322 flat angles P-C4'-P energy: -28.502 tors. eta vs tors. theta energy: -46.681 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -570.290333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.290333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.899329 (E_RNA) where: Base-Base interactions energy: -359.318 where: short stacking energy: -178.368 Base-Backbone interact. energy: -0.264 local terms energy: -211.317314 where: bonds (distance) C4'-P energy: -34.535 bonds (distance) P-C4' energy: -48.130 flat angles C4'-P-C4' energy: -49.346 flat angles P-C4'-P energy: -32.243 tors. eta vs tors. theta energy: -47.063 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -486.177581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.177581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.601180 (E_RNA) where: Base-Base interactions energy: -301.122 where: short stacking energy: -136.621 Base-Backbone interact. energy: 0.094 local terms energy: -185.572899 where: bonds (distance) C4'-P energy: -47.008 bonds (distance) P-C4' energy: -43.077 flat angles C4'-P-C4' energy: -43.464 flat angles P-C4'-P energy: -25.845 tors. eta vs tors. theta energy: -26.179 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -478.849703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.849703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.898345 (E_RNA) where: Base-Base interactions energy: -293.001 where: short stacking energy: -136.575 Base-Backbone interact. energy: -0.814 local terms energy: -186.083141 where: bonds (distance) C4'-P energy: -39.117 bonds (distance) P-C4' energy: -41.072 flat angles C4'-P-C4' energy: -38.940 flat angles P-C4'-P energy: -30.993 tors. eta vs tors. theta energy: -35.961 Dist. restrs. and SS energy: 1.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -486.076405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.076405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.479593 (E_RNA) where: Base-Base interactions energy: -298.966 where: short stacking energy: -136.504 Base-Backbone interact. energy: 0.428 local terms energy: -187.941605 where: bonds (distance) C4'-P energy: -39.290 bonds (distance) P-C4' energy: -45.125 flat angles C4'-P-C4' energy: -48.142 flat angles P-C4'-P energy: -21.227 tors. eta vs tors. theta energy: -34.158 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -450.759191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.759191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.191513 (E_RNA) where: Base-Base interactions energy: -281.548 where: short stacking energy: -139.003 Base-Backbone interact. energy: -0.422 local terms energy: -169.222249 where: bonds (distance) C4'-P energy: -35.540 bonds (distance) P-C4' energy: -35.470 flat angles C4'-P-C4' energy: -44.189 flat angles P-C4'-P energy: -25.832 tors. eta vs tors. theta energy: -28.191 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -449.800621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.800621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.737143 (E_RNA) where: Base-Base interactions energy: -272.855 where: short stacking energy: -125.252 Base-Backbone interact. energy: -0.603 local terms energy: -178.279317 where: bonds (distance) C4'-P energy: -42.491 bonds (distance) P-C4' energy: -41.687 flat angles C4'-P-C4' energy: -36.003 flat angles P-C4'-P energy: -29.127 tors. eta vs tors. theta energy: -28.971 Dist. restrs. and SS energy: 1.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -704.223058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.223058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.462739 (E_RNA) where: Base-Base interactions energy: -463.742 where: short stacking energy: -210.944 Base-Backbone interact. energy: -3.227 local terms energy: -237.493699 where: bonds (distance) C4'-P energy: -45.352 bonds (distance) P-C4' energy: -49.661 flat angles C4'-P-C4' energy: -52.988 flat angles P-C4'-P energy: -33.483 tors. eta vs tors. theta energy: -56.010 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -650.999466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.999466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.308397 (E_RNA) where: Base-Base interactions energy: -416.850 where: short stacking energy: -198.524 Base-Backbone interact. energy: -0.677 local terms energy: -233.780990 where: bonds (distance) C4'-P energy: -46.549 bonds (distance) P-C4' energy: -48.414 flat angles C4'-P-C4' energy: -44.144 flat angles P-C4'-P energy: -37.292 tors. eta vs tors. theta energy: -57.382 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -627.313363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.313363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.274151 (E_RNA) where: Base-Base interactions energy: -402.205 where: short stacking energy: -203.506 Base-Backbone interact. energy: -0.301 local terms energy: -225.768375 where: bonds (distance) C4'-P energy: -36.949 bonds (distance) P-C4' energy: -51.850 flat angles C4'-P-C4' energy: -45.095 flat angles P-C4'-P energy: -31.042 tors. eta vs tors. theta energy: -60.833 Dist. restrs. and SS energy: 0.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -588.191759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.191759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.542085 (E_RNA) where: Base-Base interactions energy: -363.406 where: short stacking energy: -168.290 Base-Backbone interact. energy: -0.627 local terms energy: -224.509306 where: bonds (distance) C4'-P energy: -41.786 bonds (distance) P-C4' energy: -50.102 flat angles C4'-P-C4' energy: -52.090 flat angles P-C4'-P energy: -32.758 tors. eta vs tors. theta energy: -47.773 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -547.750036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.750036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.126282 (E_RNA) where: Base-Base interactions energy: -346.621 where: short stacking energy: -160.996 Base-Backbone interact. energy: 2.410 local terms energy: -203.915200 where: bonds (distance) C4'-P energy: -46.224 bonds (distance) P-C4' energy: -38.691 flat angles C4'-P-C4' energy: -46.586 flat angles P-C4'-P energy: -28.166 tors. eta vs tors. theta energy: -44.249 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -513.333572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.333572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.604866 (E_RNA) where: Base-Base interactions energy: -316.873 where: short stacking energy: -165.235 Base-Backbone interact. energy: -0.477 local terms energy: -196.255361 where: bonds (distance) C4'-P energy: -33.867 bonds (distance) P-C4' energy: -42.584 flat angles C4'-P-C4' energy: -46.816 flat angles P-C4'-P energy: -35.553 tors. eta vs tors. theta energy: -37.435 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -489.097629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.097629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.412152 (E_RNA) where: Base-Base interactions energy: -310.235 where: short stacking energy: -169.579 Base-Backbone interact. energy: 1.391 local terms energy: -180.568904 where: bonds (distance) C4'-P energy: -31.365 bonds (distance) P-C4' energy: -45.937 flat angles C4'-P-C4' energy: -39.051 flat angles P-C4'-P energy: -31.116 tors. eta vs tors. theta energy: -33.101 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -488.709305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.709305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.319167 (E_RNA) where: Base-Base interactions energy: -286.782 where: short stacking energy: -135.779 Base-Backbone interact. energy: -0.874 local terms energy: -201.662819 where: bonds (distance) C4'-P energy: -47.088 bonds (distance) P-C4' energy: -46.012 flat angles C4'-P-C4' energy: -40.336 flat angles P-C4'-P energy: -29.124 tors. eta vs tors. theta energy: -39.103 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -445.870373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.870373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.792617 (E_RNA) where: Base-Base interactions energy: -288.528 where: short stacking energy: -139.427 Base-Backbone interact. energy: -1.083 local terms energy: -157.181829 where: bonds (distance) C4'-P energy: -38.434 bonds (distance) P-C4' energy: -44.354 flat angles C4'-P-C4' energy: -38.781 flat angles P-C4'-P energy: -8.719 tors. eta vs tors. theta energy: -26.894 Dist. restrs. and SS energy: 0.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -425.744782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.744782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.166727 (E_RNA) where: Base-Base interactions energy: -260.148 where: short stacking energy: -119.632 Base-Backbone interact. energy: -0.928 local terms energy: -165.090609 where: bonds (distance) C4'-P energy: -31.833 bonds (distance) P-C4' energy: -42.471 flat angles C4'-P-C4' energy: -34.842 flat angles P-C4'-P energy: -17.182 tors. eta vs tors. theta energy: -38.762 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -709.280799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.280799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.462579 (E_RNA) where: Base-Base interactions energy: -459.265 where: short stacking energy: -202.872 Base-Backbone interact. energy: -3.613 local terms energy: -246.583711 where: bonds (distance) C4'-P energy: -48.166 bonds (distance) P-C4' energy: -51.405 flat angles C4'-P-C4' energy: -49.450 flat angles P-C4'-P energy: -38.093 tors. eta vs tors. theta energy: -59.470 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -672.656423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.656423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.258519 (E_RNA) where: Base-Base interactions energy: -435.468 where: short stacking energy: -214.170 Base-Backbone interact. energy: -0.345 local terms energy: -237.446203 where: bonds (distance) C4'-P energy: -44.308 bonds (distance) P-C4' energy: -45.146 flat angles C4'-P-C4' energy: -48.702 flat angles P-C4'-P energy: -28.210 tors. eta vs tors. theta energy: -71.081 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -665.957204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.957204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.439790 (E_RNA) where: Base-Base interactions energy: -428.741 where: short stacking energy: -225.641 Base-Backbone interact. energy: -0.813 local terms energy: -236.885491 where: bonds (distance) C4'-P energy: -45.326 bonds (distance) P-C4' energy: -45.632 flat angles C4'-P-C4' energy: -51.460 flat angles P-C4'-P energy: -33.292 tors. eta vs tors. theta energy: -61.175 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -554.886897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.886897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.808477 (E_RNA) where: Base-Base interactions energy: -342.379 where: short stacking energy: -166.249 Base-Backbone interact. energy: -1.303 local terms energy: -212.126748 where: bonds (distance) C4'-P energy: -49.321 bonds (distance) P-C4' energy: -46.110 flat angles C4'-P-C4' energy: -44.844 flat angles P-C4'-P energy: -30.989 tors. eta vs tors. theta energy: -40.863 Dist. restrs. and SS energy: 0.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -583.229294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.229294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.606121 (E_RNA) where: Base-Base interactions energy: -378.121 where: short stacking energy: -158.142 Base-Backbone interact. energy: -1.554 local terms energy: -203.930922 where: bonds (distance) C4'-P energy: -46.253 bonds (distance) P-C4' energy: -42.338 flat angles C4'-P-C4' energy: -45.153 flat angles P-C4'-P energy: -31.653 tors. eta vs tors. theta energy: -38.533 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -506.726386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.726386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.419126 (E_RNA) where: Base-Base interactions energy: -304.912 where: short stacking energy: -147.519 Base-Backbone interact. energy: -1.154 local terms energy: -201.353083 where: bonds (distance) C4'-P energy: -40.126 bonds (distance) P-C4' energy: -48.461 flat angles C4'-P-C4' energy: -50.930 flat angles P-C4'-P energy: -28.961 tors. eta vs tors. theta energy: -32.875 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -518.082755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.082755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.105042 (E_RNA) where: Base-Base interactions energy: -333.336 where: short stacking energy: -159.641 Base-Backbone interact. energy: 0.163 local terms energy: -184.932133 where: bonds (distance) C4'-P energy: -43.670 bonds (distance) P-C4' energy: -31.599 flat angles C4'-P-C4' energy: -41.578 flat angles P-C4'-P energy: -24.726 tors. eta vs tors. theta energy: -43.360 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -495.361900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.361900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.614475 (E_RNA) where: Base-Base interactions energy: -316.142 where: short stacking energy: -133.720 Base-Backbone interact. energy: -1.103 local terms energy: -178.369401 where: bonds (distance) C4'-P energy: -38.306 bonds (distance) P-C4' energy: -40.313 flat angles C4'-P-C4' energy: -42.742 flat angles P-C4'-P energy: -21.644 tors. eta vs tors. theta energy: -35.364 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -478.726579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.726579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.606094 (E_RNA) where: Base-Base interactions energy: -306.288 where: short stacking energy: -148.471 Base-Backbone interact. energy: -1.219 local terms energy: -172.098240 where: bonds (distance) C4'-P energy: -32.782 bonds (distance) P-C4' energy: -33.348 flat angles C4'-P-C4' energy: -40.306 flat angles P-C4'-P energy: -24.223 tors. eta vs tors. theta energy: -41.440 Dist. restrs. and SS energy: 0.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -420.841927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.841927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.041623 (E_RNA) where: Base-Base interactions energy: -268.683 where: short stacking energy: -131.305 Base-Backbone interact. energy: 0.571 local terms energy: -152.929263 where: bonds (distance) C4'-P energy: -28.453 bonds (distance) P-C4' energy: -36.618 flat angles C4'-P-C4' energy: -35.593 flat angles P-C4'-P energy: -22.155 tors. eta vs tors. theta energy: -30.110 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -721.731234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.731234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.849957 (E_RNA) where: Base-Base interactions energy: -487.088 where: short stacking energy: -222.643 Base-Backbone interact. energy: -3.091 local terms energy: -231.670990 where: bonds (distance) C4'-P energy: -42.113 bonds (distance) P-C4' energy: -45.841 flat angles C4'-P-C4' energy: -52.747 flat angles P-C4'-P energy: -36.901 tors. eta vs tors. theta energy: -54.069 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -653.841708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.841708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.214226 (E_RNA) where: Base-Base interactions energy: -414.780 where: short stacking energy: -201.623 Base-Backbone interact. energy: 1.762 local terms energy: -241.195972 where: bonds (distance) C4'-P energy: -45.800 bonds (distance) P-C4' energy: -49.765 flat angles C4'-P-C4' energy: -53.748 flat angles P-C4'-P energy: -36.552 tors. eta vs tors. theta energy: -55.331 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -636.393426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.393426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.316041 (E_RNA) where: Base-Base interactions energy: -413.720 where: short stacking energy: -190.789 Base-Backbone interact. energy: -0.512 local terms energy: -223.084865 where: bonds (distance) C4'-P energy: -50.453 bonds (distance) P-C4' energy: -36.500 flat angles C4'-P-C4' energy: -50.181 flat angles P-C4'-P energy: -34.954 tors. eta vs tors. theta energy: -50.996 Dist. restrs. and SS energy: 0.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -576.539364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.539364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.863170 (E_RNA) where: Base-Base interactions energy: -370.598 where: short stacking energy: -176.376 Base-Backbone interact. energy: -0.207 local terms energy: -206.058526 where: bonds (distance) C4'-P energy: -42.932 bonds (distance) P-C4' energy: -38.866 flat angles C4'-P-C4' energy: -47.726 flat angles P-C4'-P energy: -30.418 tors. eta vs tors. theta energy: -46.117 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -600.087068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.087068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.610391 (E_RNA) where: Base-Base interactions energy: -401.172 where: short stacking energy: -186.684 Base-Backbone interact. energy: -0.036 local terms energy: -199.402916 where: bonds (distance) C4'-P energy: -37.060 bonds (distance) P-C4' energy: -37.898 flat angles C4'-P-C4' energy: -52.150 flat angles P-C4'-P energy: -30.525 tors. eta vs tors. theta energy: -41.771 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -506.781895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.781895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.774118 (E_RNA) where: Base-Base interactions energy: -327.556 where: short stacking energy: -161.620 Base-Backbone interact. energy: -1.118 local terms energy: -179.100097 where: bonds (distance) C4'-P energy: -34.277 bonds (distance) P-C4' energy: -39.640 flat angles C4'-P-C4' energy: -39.735 flat angles P-C4'-P energy: -23.271 tors. eta vs tors. theta energy: -42.178 Dist. restrs. and SS energy: 0.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -477.124445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.124445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.156289 (E_RNA) where: Base-Base interactions energy: -294.332 where: short stacking energy: -134.190 Base-Backbone interact. energy: 2.396 local terms energy: -185.220341 where: bonds (distance) C4'-P energy: -48.555 bonds (distance) P-C4' energy: -37.272 flat angles C4'-P-C4' energy: -40.137 flat angles P-C4'-P energy: -35.266 tors. eta vs tors. theta energy: -23.991 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -466.467678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.467678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.542268 (E_RNA) where: Base-Base interactions energy: -293.582 where: short stacking energy: -128.874 Base-Backbone interact. energy: -0.602 local terms energy: -173.358347 where: bonds (distance) C4'-P energy: -43.556 bonds (distance) P-C4' energy: -38.228 flat angles C4'-P-C4' energy: -43.386 flat angles P-C4'-P energy: -26.276 tors. eta vs tors. theta energy: -21.912 Dist. restrs. and SS energy: 1.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -442.922002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.922002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.504828 (E_RNA) where: Base-Base interactions energy: -262.500 where: short stacking energy: -123.241 Base-Backbone interact. energy: -0.376 local terms energy: -180.628671 where: bonds (distance) C4'-P energy: -44.911 bonds (distance) P-C4' energy: -42.430 flat angles C4'-P-C4' energy: -38.462 flat angles P-C4'-P energy: -28.765 tors. eta vs tors. theta energy: -26.060 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -443.114560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.114560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.405397 (E_RNA) where: Base-Base interactions energy: -276.387 where: short stacking energy: -131.308 Base-Backbone interact. energy: -0.991 local terms energy: -166.027587 where: bonds (distance) C4'-P energy: -35.659 bonds (distance) P-C4' energy: -30.885 flat angles C4'-P-C4' energy: -45.113 flat angles P-C4'-P energy: -25.055 tors. eta vs tors. theta energy: -29.316 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -741.964660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.964660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.088863 (E_RNA) where: Base-Base interactions energy: -488.692 where: short stacking energy: -214.511 Base-Backbone interact. energy: -1.636 local terms energy: -251.760721 where: bonds (distance) C4'-P energy: -45.577 bonds (distance) P-C4' energy: -45.745 flat angles C4'-P-C4' energy: -55.251 flat angles P-C4'-P energy: -40.976 tors. eta vs tors. theta energy: -64.211 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -667.488021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.488021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.959783 (E_RNA) where: Base-Base interactions energy: -425.228 where: short stacking energy: -201.329 Base-Backbone interact. energy: 0.815 local terms energy: -243.546114 where: bonds (distance) C4'-P energy: -48.126 bonds (distance) P-C4' energy: -48.269 flat angles C4'-P-C4' energy: -43.931 flat angles P-C4'-P energy: -41.942 tors. eta vs tors. theta energy: -61.278 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -637.609749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.609749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.268333 (E_RNA) where: Base-Base interactions energy: -413.972 where: short stacking energy: -199.747 Base-Backbone interact. energy: -0.574 local terms energy: -223.721658 where: bonds (distance) C4'-P energy: -36.422 bonds (distance) P-C4' energy: -47.140 flat angles C4'-P-C4' energy: -54.214 flat angles P-C4'-P energy: -29.450 tors. eta vs tors. theta energy: -56.496 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -603.469403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.469403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.644010 (E_RNA) where: Base-Base interactions energy: -389.855 where: short stacking energy: -170.363 Base-Backbone interact. energy: -0.585 local terms energy: -214.203788 where: bonds (distance) C4'-P energy: -38.984 bonds (distance) P-C4' energy: -46.068 flat angles C4'-P-C4' energy: -46.022 flat angles P-C4'-P energy: -30.851 tors. eta vs tors. theta energy: -52.278 Dist. restrs. and SS energy: 1.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -545.932042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.932042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.483475 (E_RNA) where: Base-Base interactions energy: -349.867 where: short stacking energy: -180.833 Base-Backbone interact. energy: -0.437 local terms energy: -196.179858 where: bonds (distance) C4'-P energy: -36.624 bonds (distance) P-C4' energy: -42.664 flat angles C4'-P-C4' energy: -34.498 flat angles P-C4'-P energy: -29.201 tors. eta vs tors. theta energy: -53.193 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -526.969432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.969432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.330539 (E_RNA) where: Base-Base interactions energy: -323.390 where: short stacking energy: -157.686 Base-Backbone interact. energy: -0.284 local terms energy: -203.656448 where: bonds (distance) C4'-P energy: -43.416 bonds (distance) P-C4' energy: -52.453 flat angles C4'-P-C4' energy: -42.175 flat angles P-C4'-P energy: -26.843 tors. eta vs tors. theta energy: -38.769 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -499.446881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.446881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.389218 (E_RNA) where: Base-Base interactions energy: -308.561 where: short stacking energy: -162.771 Base-Backbone interact. energy: 1.846 local terms energy: -193.674783 where: bonds (distance) C4'-P energy: -37.175 bonds (distance) P-C4' energy: -38.763 flat angles C4'-P-C4' energy: -43.257 flat angles P-C4'-P energy: -33.886 tors. eta vs tors. theta energy: -40.593 Dist. restrs. and SS energy: 0.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -473.977139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.977139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.397224 (E_RNA) where: Base-Base interactions energy: -279.024 where: short stacking energy: -140.848 Base-Backbone interact. energy: -0.426 local terms energy: -194.947325 where: bonds (distance) C4'-P energy: -39.834 bonds (distance) P-C4' energy: -46.656 flat angles C4'-P-C4' energy: -41.914 flat angles P-C4'-P energy: -35.697 tors. eta vs tors. theta energy: -30.846 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -455.224911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.224911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.578336 (E_RNA) where: Base-Base interactions energy: -279.445 where: short stacking energy: -138.362 Base-Backbone interact. energy: 1.471 local terms energy: -177.604310 where: bonds (distance) C4'-P energy: -35.852 bonds (distance) P-C4' energy: -39.631 flat angles C4'-P-C4' energy: -37.672 flat angles P-C4'-P energy: -33.477 tors. eta vs tors. theta energy: -30.972 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -436.720570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.720570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.098770 (E_RNA) where: Base-Base interactions energy: -267.907 where: short stacking energy: -111.013 Base-Backbone interact. energy: -1.457 local terms energy: -168.734653 where: bonds (distance) C4'-P energy: -42.325 bonds (distance) P-C4' energy: -47.988 flat angles C4'-P-C4' energy: -29.847 flat angles P-C4'-P energy: -25.475 tors. eta vs tors. theta energy: -23.100 Dist. restrs. and SS energy: 1.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -740.200926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.200926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.586681 (E_RNA) where: Base-Base interactions energy: -505.233 where: short stacking energy: -211.669 Base-Backbone interact. energy: -1.664 local terms energy: -233.689496 where: bonds (distance) C4'-P energy: -38.475 bonds (distance) P-C4' energy: -46.902 flat angles C4'-P-C4' energy: -47.756 flat angles P-C4'-P energy: -33.800 tors. eta vs tors. theta energy: -66.756 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -656.559879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.559879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.906090 (E_RNA) where: Base-Base interactions energy: -427.646 where: short stacking energy: -206.964 Base-Backbone interact. energy: 0.798 local terms energy: -230.058119 where: bonds (distance) C4'-P energy: -49.470 bonds (distance) P-C4' energy: -39.054 flat angles C4'-P-C4' energy: -48.438 flat angles P-C4'-P energy: -34.747 tors. eta vs tors. theta energy: -58.348 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -629.460020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.460020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.784724 (E_RNA) where: Base-Base interactions energy: -404.043 where: short stacking energy: -199.453 Base-Backbone interact. energy: -0.169 local terms energy: -225.572181 where: bonds (distance) C4'-P energy: -37.814 bonds (distance) P-C4' energy: -39.445 flat angles C4'-P-C4' energy: -51.584 flat angles P-C4'-P energy: -32.836 tors. eta vs tors. theta energy: -63.892 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -614.790921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.790921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.963789 (E_RNA) where: Base-Base interactions energy: -394.907 where: short stacking energy: -182.451 Base-Backbone interact. energy: -0.927 local terms energy: -219.129780 where: bonds (distance) C4'-P energy: -43.825 bonds (distance) P-C4' energy: -47.330 flat angles C4'-P-C4' energy: -41.637 flat angles P-C4'-P energy: -30.789 tors. eta vs tors. theta energy: -55.549 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -534.471269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.471269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.960722 (E_RNA) where: Base-Base interactions energy: -345.616 where: short stacking energy: -164.716 Base-Backbone interact. energy: -0.407 local terms energy: -189.936942 where: bonds (distance) C4'-P energy: -42.209 bonds (distance) P-C4' energy: -38.459 flat angles C4'-P-C4' energy: -41.804 flat angles P-C4'-P energy: -32.730 tors. eta vs tors. theta energy: -34.734 Dist. restrs. and SS energy: 1.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -524.570290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.570290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.027702 (E_RNA) where: Base-Base interactions energy: -330.536 where: short stacking energy: -151.480 Base-Backbone interact. energy: 0.409 local terms energy: -194.901166 where: bonds (distance) C4'-P energy: -38.336 bonds (distance) P-C4' energy: -46.194 flat angles C4'-P-C4' energy: -45.041 flat angles P-C4'-P energy: -24.687 tors. eta vs tors. theta energy: -40.643 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -496.042384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.042384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.659121 (E_RNA) where: Base-Base interactions energy: -325.457 where: short stacking energy: -159.512 Base-Backbone interact. energy: -0.383 local terms energy: -170.818772 where: bonds (distance) C4'-P energy: -37.496 bonds (distance) P-C4' energy: -41.591 flat angles C4'-P-C4' energy: -38.303 flat angles P-C4'-P energy: -17.910 tors. eta vs tors. theta energy: -35.518 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -480.172307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.172307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.769598 (E_RNA) where: Base-Base interactions energy: -319.458 where: short stacking energy: -156.735 Base-Backbone interact. energy: -0.707 local terms energy: -160.605339 where: bonds (distance) C4'-P energy: -36.598 bonds (distance) P-C4' energy: -30.787 flat angles C4'-P-C4' energy: -32.852 flat angles P-C4'-P energy: -28.906 tors. eta vs tors. theta energy: -31.463 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -444.338489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.338489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.008473 (E_RNA) where: Base-Base interactions energy: -268.345 where: short stacking energy: -132.037 Base-Backbone interact. energy: -0.189 local terms energy: -176.475109 where: bonds (distance) C4'-P energy: -46.436 bonds (distance) P-C4' energy: -34.824 flat angles C4'-P-C4' energy: -37.624 flat angles P-C4'-P energy: -30.565 tors. eta vs tors. theta energy: -27.026 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -445.555576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.555576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.287105 (E_RNA) where: Base-Base interactions energy: -264.057 where: short stacking energy: -127.952 Base-Backbone interact. energy: -0.321 local terms energy: -181.908890 where: bonds (distance) C4'-P energy: -36.147 bonds (distance) P-C4' energy: -42.564 flat angles C4'-P-C4' energy: -41.028 flat angles P-C4'-P energy: -23.215 tors. eta vs tors. theta energy: -38.955 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -749.977732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.977732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.137229 (E_RNA) where: Base-Base interactions energy: -518.148 where: short stacking energy: -205.982 Base-Backbone interact. energy: -3.199 local terms energy: -228.789786 where: bonds (distance) C4'-P energy: -40.788 bonds (distance) P-C4' energy: -47.300 flat angles C4'-P-C4' energy: -42.786 flat angles P-C4'-P energy: -36.182 tors. eta vs tors. theta energy: -61.734 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -656.010283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.010283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.153764 (E_RNA) where: Base-Base interactions energy: -427.111 where: short stacking energy: -198.328 Base-Backbone interact. energy: -1.509 local terms energy: -228.534168 where: bonds (distance) C4'-P energy: -41.223 bonds (distance) P-C4' energy: -52.024 flat angles C4'-P-C4' energy: -48.620 flat angles P-C4'-P energy: -30.396 tors. eta vs tors. theta energy: -56.270 Dist. restrs. and SS energy: 1.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -617.113574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.113574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.819202 (E_RNA) where: Base-Base interactions energy: -385.363 where: short stacking energy: -186.825 Base-Backbone interact. energy: -0.918 local terms energy: -231.538499 where: bonds (distance) C4'-P energy: -44.776 bonds (distance) P-C4' energy: -45.549 flat angles C4'-P-C4' energy: -49.457 flat angles P-C4'-P energy: -37.825 tors. eta vs tors. theta energy: -53.931 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -619.567109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.567109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.709941 (E_RNA) where: Base-Base interactions energy: -395.392 where: short stacking energy: -187.840 Base-Backbone interact. energy: -0.799 local terms energy: -223.518477 where: bonds (distance) C4'-P energy: -40.020 bonds (distance) P-C4' energy: -52.535 flat angles C4'-P-C4' energy: -49.388 flat angles P-C4'-P energy: -28.098 tors. eta vs tors. theta energy: -53.478 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -534.488605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.488605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.599648 (E_RNA) where: Base-Base interactions energy: -332.235 where: short stacking energy: -165.524 Base-Backbone interact. energy: 0.069 local terms energy: -202.433193 where: bonds (distance) C4'-P energy: -40.185 bonds (distance) P-C4' energy: -46.714 flat angles C4'-P-C4' energy: -47.559 flat angles P-C4'-P energy: -25.760 tors. eta vs tors. theta energy: -42.215 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -520.559815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.559815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.018493 (E_RNA) where: Base-Base interactions energy: -322.275 where: short stacking energy: -154.952 Base-Backbone interact. energy: 4.104 local terms energy: -202.847574 where: bonds (distance) C4'-P energy: -43.721 bonds (distance) P-C4' energy: -49.053 flat angles C4'-P-C4' energy: -41.961 flat angles P-C4'-P energy: -36.533 tors. eta vs tors. theta energy: -31.580 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -498.747143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.747143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.495404 (E_RNA) where: Base-Base interactions energy: -324.371 where: short stacking energy: -154.321 Base-Backbone interact. energy: -0.004 local terms energy: -175.121072 where: bonds (distance) C4'-P energy: -42.828 bonds (distance) P-C4' energy: -33.782 flat angles C4'-P-C4' energy: -37.292 flat angles P-C4'-P energy: -21.587 tors. eta vs tors. theta energy: -39.633 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -520.275325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.275325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.016363 (E_RNA) where: Base-Base interactions energy: -335.532 where: short stacking energy: -186.491 Base-Backbone interact. energy: 0.340 local terms energy: -185.824019 where: bonds (distance) C4'-P energy: -28.639 bonds (distance) P-C4' energy: -34.238 flat angles C4'-P-C4' energy: -45.158 flat angles P-C4'-P energy: -23.990 tors. eta vs tors. theta energy: -53.800 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -437.361118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.361118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.024833 (E_RNA) where: Base-Base interactions energy: -279.167 where: short stacking energy: -134.948 Base-Backbone interact. energy: -1.201 local terms energy: -157.656937 where: bonds (distance) C4'-P energy: -38.205 bonds (distance) P-C4' energy: -32.031 flat angles C4'-P-C4' energy: -27.277 flat angles P-C4'-P energy: -26.592 tors. eta vs tors. theta energy: -33.552 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -434.927404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.927404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.621327 (E_RNA) where: Base-Base interactions energy: -272.830 where: short stacking energy: -118.625 Base-Backbone interact. energy: 1.505 local terms energy: -164.296041 where: bonds (distance) C4'-P energy: -30.384 bonds (distance) P-C4' energy: -44.274 flat angles C4'-P-C4' energy: -38.737 flat angles P-C4'-P energy: -29.243 tors. eta vs tors. theta energy: -21.657 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -737.252621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.252621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.655129 (E_RNA) where: Base-Base interactions energy: -498.868 where: short stacking energy: -227.225 Base-Backbone interact. energy: -2.819 local terms energy: -235.968579 where: bonds (distance) C4'-P energy: -48.064 bonds (distance) P-C4' energy: -42.173 flat angles C4'-P-C4' energy: -51.307 flat angles P-C4'-P energy: -28.217 tors. eta vs tors. theta energy: -66.208 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -659.320203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.320203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.151903 (E_RNA) where: Base-Base interactions energy: -426.869 where: short stacking energy: -202.902 Base-Backbone interact. energy: 0.326 local terms energy: -233.609543 where: bonds (distance) C4'-P energy: -41.436 bonds (distance) P-C4' energy: -49.935 flat angles C4'-P-C4' energy: -43.912 flat angles P-C4'-P energy: -35.562 tors. eta vs tors. theta energy: -62.764 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -638.922084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.922084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.122146 (E_RNA) where: Base-Base interactions energy: -420.039 where: short stacking energy: -178.709 Base-Backbone interact. energy: -1.119 local terms energy: -217.964306 where: bonds (distance) C4'-P energy: -37.309 bonds (distance) P-C4' energy: -48.289 flat angles C4'-P-C4' energy: -49.984 flat angles P-C4'-P energy: -24.111 tors. eta vs tors. theta energy: -58.271 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -617.619211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.619211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.019114 (E_RNA) where: Base-Base interactions energy: -400.136 where: short stacking energy: -188.891 Base-Backbone interact. energy: -0.299 local terms energy: -217.584560 where: bonds (distance) C4'-P energy: -47.661 bonds (distance) P-C4' energy: -39.070 flat angles C4'-P-C4' energy: -35.543 flat angles P-C4'-P energy: -39.969 tors. eta vs tors. theta energy: -55.343 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -545.638120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.638120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.990017 (E_RNA) where: Base-Base interactions energy: -337.753 where: short stacking energy: -163.803 Base-Backbone interact. energy: -0.235 local terms energy: -208.001794 where: bonds (distance) C4'-P energy: -42.913 bonds (distance) P-C4' energy: -52.844 flat angles C4'-P-C4' energy: -44.320 flat angles P-C4'-P energy: -24.514 tors. eta vs tors. theta energy: -43.411 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -514.435959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.435959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.042019 (E_RNA) where: Base-Base interactions energy: -320.168 where: short stacking energy: -148.238 Base-Backbone interact. energy: -0.949 local terms energy: -193.925782 where: bonds (distance) C4'-P energy: -40.153 bonds (distance) P-C4' energy: -48.748 flat angles C4'-P-C4' energy: -42.937 flat angles P-C4'-P energy: -25.813 tors. eta vs tors. theta energy: -36.276 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -458.050297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.050297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.562898 (E_RNA) where: Base-Base interactions energy: -278.412 where: short stacking energy: -136.739 Base-Backbone interact. energy: 0.221 local terms energy: -180.371518 where: bonds (distance) C4'-P energy: -37.931 bonds (distance) P-C4' energy: -48.010 flat angles C4'-P-C4' energy: -46.379 flat angles P-C4'-P energy: -21.490 tors. eta vs tors. theta energy: -26.561 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -496.061523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.061523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.583477 (E_RNA) where: Base-Base interactions energy: -307.416 where: short stacking energy: -151.096 Base-Backbone interact. energy: -0.382 local terms energy: -188.785834 where: bonds (distance) C4'-P energy: -46.576 bonds (distance) P-C4' energy: -34.717 flat angles C4'-P-C4' energy: -30.654 flat angles P-C4'-P energy: -29.330 tors. eta vs tors. theta energy: -47.510 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -445.911196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.911196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.423370 (E_RNA) where: Base-Base interactions energy: -278.068 where: short stacking energy: -124.338 Base-Backbone interact. energy: -1.473 local terms energy: -166.882575 where: bonds (distance) C4'-P energy: -40.397 bonds (distance) P-C4' energy: -31.686 flat angles C4'-P-C4' energy: -40.106 flat angles P-C4'-P energy: -25.169 tors. eta vs tors. theta energy: -29.525 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -419.034396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.034396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.388121 (E_RNA) where: Base-Base interactions energy: -267.285 where: short stacking energy: -127.954 Base-Backbone interact. energy: -0.803 local terms energy: -151.299700 where: bonds (distance) C4'-P energy: -31.134 bonds (distance) P-C4' energy: -39.967 flat angles C4'-P-C4' energy: -33.047 flat angles P-C4'-P energy: -23.921 tors. eta vs tors. theta energy: -23.231 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -746.683905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.683905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.938982 (E_RNA) where: Base-Base interactions energy: -483.901 where: short stacking energy: -209.231 Base-Backbone interact. energy: -1.464 local terms energy: -261.573896 where: bonds (distance) C4'-P energy: -48.538 bonds (distance) P-C4' energy: -48.017 flat angles C4'-P-C4' energy: -53.328 flat angles P-C4'-P energy: -40.386 tors. eta vs tors. theta energy: -71.305 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -667.470535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.470535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.673464 (E_RNA) where: Base-Base interactions energy: -419.191 where: short stacking energy: -195.898 Base-Backbone interact. energy: -0.198 local terms energy: -248.284101 where: bonds (distance) C4'-P energy: -49.372 bonds (distance) P-C4' energy: -49.733 flat angles C4'-P-C4' energy: -49.028 flat angles P-C4'-P energy: -38.181 tors. eta vs tors. theta energy: -61.970 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -624.521035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.521035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.824750 (E_RNA) where: Base-Base interactions energy: -408.293 where: short stacking energy: -190.013 Base-Backbone interact. energy: -1.120 local terms energy: -215.411617 where: bonds (distance) C4'-P energy: -49.343 bonds (distance) P-C4' energy: -34.132 flat angles C4'-P-C4' energy: -48.684 flat angles P-C4'-P energy: -30.941 tors. eta vs tors. theta energy: -52.312 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -541.815214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.815214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.219406 (E_RNA) where: Base-Base interactions energy: -334.985 where: short stacking energy: -153.601 Base-Backbone interact. energy: -0.627 local terms energy: -206.607282 where: bonds (distance) C4'-P energy: -42.367 bonds (distance) P-C4' energy: -44.713 flat angles C4'-P-C4' energy: -48.976 flat angles P-C4'-P energy: -31.099 tors. eta vs tors. theta energy: -39.452 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -584.466513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.466513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.708735 (E_RNA) where: Base-Base interactions energy: -383.652 where: short stacking energy: -170.103 Base-Backbone interact. energy: -1.337 local terms energy: -200.719263 where: bonds (distance) C4'-P energy: -39.613 bonds (distance) P-C4' energy: -33.088 flat angles C4'-P-C4' energy: -48.525 flat angles P-C4'-P energy: -34.988 tors. eta vs tors. theta energy: -44.506 Dist. restrs. and SS energy: 1.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -526.573021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.573021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.327586 (E_RNA) where: Base-Base interactions energy: -326.828 where: short stacking energy: -149.964 Base-Backbone interact. energy: -1.257 local terms energy: -199.242781 where: bonds (distance) C4'-P energy: -38.627 bonds (distance) P-C4' energy: -47.157 flat angles C4'-P-C4' energy: -44.740 flat angles P-C4'-P energy: -29.404 tors. eta vs tors. theta energy: -39.315 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -456.123413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.123413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.914631 (E_RNA) where: Base-Base interactions energy: -280.152 where: short stacking energy: -127.210 Base-Backbone interact. energy: -1.109 local terms energy: -177.653102 where: bonds (distance) C4'-P energy: -41.008 bonds (distance) P-C4' energy: -42.055 flat angles C4'-P-C4' energy: -48.830 flat angles P-C4'-P energy: -23.331 tors. eta vs tors. theta energy: -22.429 Dist. restrs. and SS energy: 2.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -451.967277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.967277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.052886 (E_RNA) where: Base-Base interactions energy: -283.742 where: short stacking energy: -133.321 Base-Backbone interact. energy: 1.135 local terms energy: -171.445500 where: bonds (distance) C4'-P energy: -36.539 bonds (distance) P-C4' energy: -34.690 flat angles C4'-P-C4' energy: -42.606 flat angles P-C4'-P energy: -32.180 tors. eta vs tors. theta energy: -25.430 Dist. restrs. and SS energy: 2.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -469.968985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.968985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.234695 (E_RNA) where: Base-Base interactions energy: -294.594 where: short stacking energy: -138.823 Base-Backbone interact. energy: -1.728 local terms energy: -173.912412 where: bonds (distance) C4'-P energy: -37.163 bonds (distance) P-C4' energy: -35.758 flat angles C4'-P-C4' energy: -37.715 flat angles P-C4'-P energy: -20.457 tors. eta vs tors. theta energy: -42.819 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -427.080813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.080813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.543661 (E_RNA) where: Base-Base interactions energy: -267.332 where: short stacking energy: -122.364 Base-Backbone interact. energy: 1.533 local terms energy: -161.744909 where: bonds (distance) C4'-P energy: -37.282 bonds (distance) P-C4' energy: -43.217 flat angles C4'-P-C4' energy: -33.902 flat angles P-C4'-P energy: -23.517 tors. eta vs tors. theta energy: -23.828 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -733.040728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.040728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.458246 (E_RNA) where: Base-Base interactions energy: -479.281 where: short stacking energy: -223.853 Base-Backbone interact. energy: -0.163 local terms energy: -254.014489 where: bonds (distance) C4'-P energy: -48.792 bonds (distance) P-C4' energy: -42.069 flat angles C4'-P-C4' energy: -54.669 flat angles P-C4'-P energy: -40.803 tors. eta vs tors. theta energy: -67.681 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -676.577579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.577579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.942158 (E_RNA) where: Base-Base interactions energy: -431.772 where: short stacking energy: -212.787 Base-Backbone interact. energy: -2.214 local terms energy: -243.956388 where: bonds (distance) C4'-P energy: -47.003 bonds (distance) P-C4' energy: -45.116 flat angles C4'-P-C4' energy: -50.305 flat angles P-C4'-P energy: -36.103 tors. eta vs tors. theta energy: -65.429 Dist. restrs. and SS energy: 1.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -605.509407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.509407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.244363 (E_RNA) where: Base-Base interactions energy: -398.465 where: short stacking energy: -185.166 Base-Backbone interact. energy: -0.405 local terms energy: -207.374678 where: bonds (distance) C4'-P energy: -39.740 bonds (distance) P-C4' energy: -49.448 flat angles C4'-P-C4' energy: -38.394 flat angles P-C4'-P energy: -29.147 tors. eta vs tors. theta energy: -50.644 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -541.753692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.753692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.967333 (E_RNA) where: Base-Base interactions energy: -329.889 where: short stacking energy: -169.464 Base-Backbone interact. energy: -0.119 local terms energy: -211.959181 where: bonds (distance) C4'-P energy: -47.577 bonds (distance) P-C4' energy: -46.051 flat angles C4'-P-C4' energy: -52.440 flat angles P-C4'-P energy: -26.703 tors. eta vs tors. theta energy: -39.188 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -580.954532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.954532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.124098 (E_RNA) where: Base-Base interactions energy: -360.183 where: short stacking energy: -168.444 Base-Backbone interact. energy: -0.772 local terms energy: -221.169316 where: bonds (distance) C4'-P energy: -46.803 bonds (distance) P-C4' energy: -44.911 flat angles C4'-P-C4' energy: -50.612 flat angles P-C4'-P energy: -30.042 tors. eta vs tors. theta energy: -48.800 Dist. restrs. and SS energy: 1.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -542.835145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.835145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.194338 (E_RNA) where: Base-Base interactions energy: -335.397 where: short stacking energy: -169.292 Base-Backbone interact. energy: -0.559 local terms energy: -207.238473 where: bonds (distance) C4'-P energy: -45.026 bonds (distance) P-C4' energy: -37.103 flat angles C4'-P-C4' energy: -47.709 flat angles P-C4'-P energy: -33.818 tors. eta vs tors. theta energy: -43.583 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -481.868725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.868725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.080807 (E_RNA) where: Base-Base interactions energy: -306.571 where: short stacking energy: -141.797 Base-Backbone interact. energy: -0.843 local terms energy: -175.666753 where: bonds (distance) C4'-P energy: -24.628 bonds (distance) P-C4' energy: -46.074 flat angles C4'-P-C4' energy: -44.328 flat angles P-C4'-P energy: -23.771 tors. eta vs tors. theta energy: -36.866 Dist. restrs. and SS energy: 1.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -482.886216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.886216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.128841 (E_RNA) where: Base-Base interactions energy: -307.232 where: short stacking energy: -138.790 Base-Backbone interact. energy: 2.622 local terms energy: -179.518990 where: bonds (distance) C4'-P energy: -49.247 bonds (distance) P-C4' energy: -31.898 flat angles C4'-P-C4' energy: -43.690 flat angles P-C4'-P energy: -24.493 tors. eta vs tors. theta energy: -30.190 Dist. restrs. and SS energy: 1.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -464.741810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.741810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.255679 (E_RNA) where: Base-Base interactions energy: -303.096 where: short stacking energy: -151.042 Base-Backbone interact. energy: -0.064 local terms energy: -162.096021 where: bonds (distance) C4'-P energy: -33.612 bonds (distance) P-C4' energy: -28.320 flat angles C4'-P-C4' energy: -33.306 flat angles P-C4'-P energy: -24.254 tors. eta vs tors. theta energy: -42.605 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -425.535391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.535391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.859070 (E_RNA) where: Base-Base interactions energy: -268.003 where: short stacking energy: -121.083 Base-Backbone interact. energy: 2.175 local terms energy: -160.031045 where: bonds (distance) C4'-P energy: -38.947 bonds (distance) P-C4' energy: -33.510 flat angles C4'-P-C4' energy: -38.906 flat angles P-C4'-P energy: -15.642 tors. eta vs tors. theta energy: -33.027 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -733.982701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.982701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.255924 (E_RNA) where: Base-Base interactions energy: -509.289 where: short stacking energy: -215.099 Base-Backbone interact. energy: -1.507 local terms energy: -223.460242 where: bonds (distance) C4'-P energy: -40.474 bonds (distance) P-C4' energy: -41.139 flat angles C4'-P-C4' energy: -46.846 flat angles P-C4'-P energy: -35.040 tors. eta vs tors. theta energy: -59.961 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -669.427656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.427656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.975277 (E_RNA) where: Base-Base interactions energy: -424.944 where: short stacking energy: -215.661 Base-Backbone interact. energy: -2.217 local terms energy: -242.814977 where: bonds (distance) C4'-P energy: -45.647 bonds (distance) P-C4' energy: -44.835 flat angles C4'-P-C4' energy: -48.413 flat angles P-C4'-P energy: -36.042 tors. eta vs tors. theta energy: -67.877 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -651.051940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.051940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.712413 (E_RNA) where: Base-Base interactions energy: -409.751 where: short stacking energy: -205.411 Base-Backbone interact. energy: -0.649 local terms energy: -241.312662 where: bonds (distance) C4'-P energy: -46.645 bonds (distance) P-C4' energy: -48.887 flat angles C4'-P-C4' energy: -48.472 flat angles P-C4'-P energy: -30.354 tors. eta vs tors. theta energy: -66.955 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -616.348942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.348942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.740878 (E_RNA) where: Base-Base interactions energy: -396.222 where: short stacking energy: -185.964 Base-Backbone interact. energy: -0.324 local terms energy: -220.195461 where: bonds (distance) C4'-P energy: -36.762 bonds (distance) P-C4' energy: -48.958 flat angles C4'-P-C4' energy: -47.156 flat angles P-C4'-P energy: -38.823 tors. eta vs tors. theta energy: -48.497 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -547.527946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.527946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.147854 (E_RNA) where: Base-Base interactions energy: -344.628 where: short stacking energy: -164.356 Base-Backbone interact. energy: -0.134 local terms energy: -203.386317 where: bonds (distance) C4'-P energy: -37.368 bonds (distance) P-C4' energy: -46.217 flat angles C4'-P-C4' energy: -44.393 flat angles P-C4'-P energy: -33.278 tors. eta vs tors. theta energy: -42.130 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -528.975765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.975765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.851750 (E_RNA) where: Base-Base interactions energy: -330.968 where: short stacking energy: -152.557 Base-Backbone interact. energy: -0.180 local terms energy: -198.703642 where: bonds (distance) C4'-P energy: -49.202 bonds (distance) P-C4' energy: -42.723 flat angles C4'-P-C4' energy: -45.468 flat angles P-C4'-P energy: -27.594 tors. eta vs tors. theta energy: -33.718 Dist. restrs. and SS energy: 0.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -496.745388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.745388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.119885 (E_RNA) where: Base-Base interactions energy: -320.557 where: short stacking energy: -143.456 Base-Backbone interact. energy: -0.130 local terms energy: -176.433226 where: bonds (distance) C4'-P energy: -38.461 bonds (distance) P-C4' energy: -41.657 flat angles C4'-P-C4' energy: -36.601 flat angles P-C4'-P energy: -25.123 tors. eta vs tors. theta energy: -34.591 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -468.709570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.709570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.895376 (E_RNA) where: Base-Base interactions energy: -309.376 where: short stacking energy: -134.862 Base-Backbone interact. energy: 1.467 local terms energy: -161.986078 where: bonds (distance) C4'-P energy: -31.616 bonds (distance) P-C4' energy: -39.203 flat angles C4'-P-C4' energy: -36.222 flat angles P-C4'-P energy: -16.724 tors. eta vs tors. theta energy: -38.221 Dist. restrs. and SS energy: 1.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -453.626693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.626693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.155370 (E_RNA) where: Base-Base interactions energy: -272.599 where: short stacking energy: -125.249 Base-Backbone interact. energy: -0.074 local terms energy: -182.482566 where: bonds (distance) C4'-P energy: -36.143 bonds (distance) P-C4' energy: -39.888 flat angles C4'-P-C4' energy: -42.948 flat angles P-C4'-P energy: -30.029 tors. eta vs tors. theta energy: -33.475 Dist. restrs. and SS energy: 1.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -428.281185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.281185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.812303 (E_RNA) where: Base-Base interactions energy: -270.605 where: short stacking energy: -135.306 Base-Backbone interact. energy: -0.862 local terms energy: -157.345822 where: bonds (distance) C4'-P energy: -37.019 bonds (distance) P-C4' energy: -45.916 flat angles C4'-P-C4' energy: -28.471 flat angles P-C4'-P energy: -26.219 tors. eta vs tors. theta energy: -19.720 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -718.601727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.601727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.815795 (E_RNA) where: Base-Base interactions energy: -472.087 where: short stacking energy: -210.218 Base-Backbone interact. energy: -1.612 local terms energy: -245.116515 where: bonds (distance) C4'-P energy: -42.542 bonds (distance) P-C4' energy: -45.764 flat angles C4'-P-C4' energy: -55.198 flat angles P-C4'-P energy: -35.104 tors. eta vs tors. theta energy: -66.508 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -652.440100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.440100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.149431 (E_RNA) where: Base-Base interactions energy: -414.754 where: short stacking energy: -215.346 Base-Backbone interact. energy: -0.086 local terms energy: -238.309677 where: bonds (distance) C4'-P energy: -41.663 bonds (distance) P-C4' energy: -44.338 flat angles C4'-P-C4' energy: -51.227 flat angles P-C4'-P energy: -35.100 tors. eta vs tors. theta energy: -65.982 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -649.674684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.674684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.097249 (E_RNA) where: Base-Base interactions energy: -412.276 where: short stacking energy: -215.382 Base-Backbone interact. energy: -1.369 local terms energy: -236.452206 where: bonds (distance) C4'-P energy: -45.022 bonds (distance) P-C4' energy: -47.951 flat angles C4'-P-C4' energy: -52.512 flat angles P-C4'-P energy: -33.322 tors. eta vs tors. theta energy: -57.646 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -592.062090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.062090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.344748 (E_RNA) where: Base-Base interactions energy: -378.184 where: short stacking energy: -185.912 Base-Backbone interact. energy: -0.777 local terms energy: -213.383355 where: bonds (distance) C4'-P energy: -43.954 bonds (distance) P-C4' energy: -45.086 flat angles C4'-P-C4' energy: -44.971 flat angles P-C4'-P energy: -34.129 tors. eta vs tors. theta energy: -45.244 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -540.691055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.691055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.560905 (E_RNA) where: Base-Base interactions energy: -340.560 where: short stacking energy: -177.115 Base-Backbone interact. energy: 2.861 local terms energy: -203.861160 where: bonds (distance) C4'-P energy: -49.158 bonds (distance) P-C4' energy: -38.651 flat angles C4'-P-C4' energy: -39.038 flat angles P-C4'-P energy: -31.563 tors. eta vs tors. theta energy: -45.451 Dist. restrs. and SS energy: 0.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -528.997759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.997759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.255653 (E_RNA) where: Base-Base interactions energy: -335.969 where: short stacking energy: -166.014 Base-Backbone interact. energy: 0.662 local terms energy: -194.948885 where: bonds (distance) C4'-P energy: -34.512 bonds (distance) P-C4' energy: -44.517 flat angles C4'-P-C4' energy: -43.860 flat angles P-C4'-P energy: -30.912 tors. eta vs tors. theta energy: -41.148 Dist. restrs. and SS energy: 1.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -475.541724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.541724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.911338 (E_RNA) where: Base-Base interactions energy: -293.220 where: short stacking energy: -152.865 Base-Backbone interact. energy: -0.554 local terms energy: -182.137519 where: bonds (distance) C4'-P energy: -42.829 bonds (distance) P-C4' energy: -37.799 flat angles C4'-P-C4' energy: -43.760 flat angles P-C4'-P energy: -22.496 tors. eta vs tors. theta energy: -35.255 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -459.142512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.142512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.950329 (E_RNA) where: Base-Base interactions energy: -279.047 where: short stacking energy: -135.541 Base-Backbone interact. energy: -0.763 local terms energy: -180.140434 where: bonds (distance) C4'-P energy: -33.269 bonds (distance) P-C4' energy: -46.686 flat angles C4'-P-C4' energy: -44.845 flat angles P-C4'-P energy: -25.303 tors. eta vs tors. theta energy: -30.037 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -450.054311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.054311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.173883 (E_RNA) where: Base-Base interactions energy: -272.392 where: short stacking energy: -116.525 Base-Backbone interact. energy: -1.259 local terms energy: -177.523250 where: bonds (distance) C4'-P energy: -46.479 bonds (distance) P-C4' energy: -43.559 flat angles C4'-P-C4' energy: -36.536 flat angles P-C4'-P energy: -25.029 tors. eta vs tors. theta energy: -25.920 Dist. restrs. and SS energy: 1.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -438.162371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.162371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.369195 (E_RNA) where: Base-Base interactions energy: -254.422 where: short stacking energy: -120.061 Base-Backbone interact. energy: -1.176 local terms energy: -182.771631 where: bonds (distance) C4'-P energy: -49.351 bonds (distance) P-C4' energy: -36.959 flat angles C4'-P-C4' energy: -43.726 flat angles P-C4'-P energy: -32.292 tors. eta vs tors. theta energy: -20.443 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -731.247710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.247710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.101376 (E_RNA) where: Base-Base interactions energy: -497.062 where: short stacking energy: -230.936 Base-Backbone interact. energy: -1.020 local terms energy: -235.019600 where: bonds (distance) C4'-P energy: -35.225 bonds (distance) P-C4' energy: -44.181 flat angles C4'-P-C4' energy: -46.706 flat angles P-C4'-P energy: -40.079 tors. eta vs tors. theta energy: -68.829 Dist. restrs. and SS energy: 1.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -698.174361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.174361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.602705 (E_RNA) where: Base-Base interactions energy: -449.413 where: short stacking energy: -240.723 Base-Backbone interact. energy: -0.646 local terms energy: -248.543615 where: bonds (distance) C4'-P energy: -39.693 bonds (distance) P-C4' energy: -52.014 flat angles C4'-P-C4' energy: -43.453 flat angles P-C4'-P energy: -36.263 tors. eta vs tors. theta energy: -77.121 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -627.875211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.875211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.300982 (E_RNA) where: Base-Base interactions energy: -392.618 where: short stacking energy: -194.663 Base-Backbone interact. energy: -0.982 local terms energy: -234.701089 where: bonds (distance) C4'-P energy: -44.267 bonds (distance) P-C4' energy: -43.711 flat angles C4'-P-C4' energy: -49.763 flat angles P-C4'-P energy: -35.035 tors. eta vs tors. theta energy: -61.925 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -580.765763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.765763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.898848 (E_RNA) where: Base-Base interactions energy: -365.481 where: short stacking energy: -174.576 Base-Backbone interact. energy: -1.206 local terms energy: -214.211705 where: bonds (distance) C4'-P energy: -46.853 bonds (distance) P-C4' energy: -40.916 flat angles C4'-P-C4' energy: -52.318 flat angles P-C4'-P energy: -29.806 tors. eta vs tors. theta energy: -44.319 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -534.507544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.507544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.675029 (E_RNA) where: Base-Base interactions energy: -318.717 where: short stacking energy: -155.300 Base-Backbone interact. energy: -0.281 local terms energy: -216.676759 where: bonds (distance) C4'-P energy: -46.953 bonds (distance) P-C4' energy: -46.116 flat angles C4'-P-C4' energy: -53.776 flat angles P-C4'-P energy: -30.036 tors. eta vs tors. theta energy: -39.795 Dist. restrs. and SS energy: 1.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -528.673896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.673896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.296681 (E_RNA) where: Base-Base interactions energy: -336.309 where: short stacking energy: -165.787 Base-Backbone interact. energy: -1.288 local terms energy: -191.699237 where: bonds (distance) C4'-P energy: -49.891 bonds (distance) P-C4' energy: -45.086 flat angles C4'-P-C4' energy: -33.482 flat angles P-C4'-P energy: -21.219 tors. eta vs tors. theta energy: -42.022 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -476.158132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.158132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.579606 (E_RNA) where: Base-Base interactions energy: -309.461 where: short stacking energy: -133.460 Base-Backbone interact. energy: -0.518 local terms energy: -167.600278 where: bonds (distance) C4'-P energy: -34.941 bonds (distance) P-C4' energy: -39.953 flat angles C4'-P-C4' energy: -37.493 flat angles P-C4'-P energy: -27.908 tors. eta vs tors. theta energy: -27.306 Dist. restrs. and SS energy: 1.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -490.082984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.082984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.229260 (E_RNA) where: Base-Base interactions energy: -305.409 where: short stacking energy: -156.567 Base-Backbone interact. energy: -0.378 local terms energy: -184.441689 where: bonds (distance) C4'-P energy: -36.115 bonds (distance) P-C4' energy: -38.490 flat angles C4'-P-C4' energy: -38.460 flat angles P-C4'-P energy: -36.447 tors. eta vs tors. theta energy: -34.930 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -458.303140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.303140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.444131 (E_RNA) where: Base-Base interactions energy: -289.716 where: short stacking energy: -134.071 Base-Backbone interact. energy: -1.279 local terms energy: -167.448740 where: bonds (distance) C4'-P energy: -44.167 bonds (distance) P-C4' energy: -41.778 flat angles C4'-P-C4' energy: -36.430 flat angles P-C4'-P energy: -22.293 tors. eta vs tors. theta energy: -22.781 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -446.148924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.148924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.448165 (E_RNA) where: Base-Base interactions energy: -272.582 where: short stacking energy: -117.394 Base-Backbone interact. energy: -0.414 local terms energy: -173.451913 where: bonds (distance) C4'-P energy: -41.441 bonds (distance) P-C4' energy: -36.233 flat angles C4'-P-C4' energy: -48.362 flat angles P-C4'-P energy: -25.128 tors. eta vs tors. theta energy: -22.288 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -737.981432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.981432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.021895 (E_RNA) where: Base-Base interactions energy: -495.293 where: short stacking energy: -222.396 Base-Backbone interact. energy: -0.649 local terms energy: -242.079114 where: bonds (distance) C4'-P energy: -47.217 bonds (distance) P-C4' energy: -50.737 flat angles C4'-P-C4' energy: -42.049 flat angles P-C4'-P energy: -35.289 tors. eta vs tors. theta energy: -66.786 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -661.268903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.268903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.837148 (E_RNA) where: Base-Base interactions energy: -426.384 where: short stacking energy: -190.583 Base-Backbone interact. energy: -0.794 local terms energy: -234.659032 where: bonds (distance) C4'-P energy: -44.281 bonds (distance) P-C4' energy: -52.762 flat angles C4'-P-C4' energy: -46.719 flat angles P-C4'-P energy: -30.048 tors. eta vs tors. theta energy: -60.849 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -623.392069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.392069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.851323 (E_RNA) where: Base-Base interactions energy: -389.782 where: short stacking energy: -190.622 Base-Backbone interact. energy: 0.516 local terms energy: -234.585568 where: bonds (distance) C4'-P energy: -47.368 bonds (distance) P-C4' energy: -48.023 flat angles C4'-P-C4' energy: -48.421 flat angles P-C4'-P energy: -34.244 tors. eta vs tors. theta energy: -56.529 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -581.273770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.273770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.719709 (E_RNA) where: Base-Base interactions energy: -356.798 where: short stacking energy: -172.651 Base-Backbone interact. energy: -0.986 local terms energy: -223.935492 where: bonds (distance) C4'-P energy: -39.924 bonds (distance) P-C4' energy: -44.460 flat angles C4'-P-C4' energy: -47.822 flat angles P-C4'-P energy: -38.105 tors. eta vs tors. theta energy: -53.624 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -535.911884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.911884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.976564 (E_RNA) where: Base-Base interactions energy: -326.380 where: short stacking energy: -160.458 Base-Backbone interact. energy: 0.202 local terms energy: -210.798826 where: bonds (distance) C4'-P energy: -45.370 bonds (distance) P-C4' energy: -44.600 flat angles C4'-P-C4' energy: -38.704 flat angles P-C4'-P energy: -38.879 tors. eta vs tors. theta energy: -43.246 Dist. restrs. and SS energy: 1.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -532.624974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.624974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.173729 (E_RNA) where: Base-Base interactions energy: -326.388 where: short stacking energy: -155.634 Base-Backbone interact. energy: -1.520 local terms energy: -205.264959 where: bonds (distance) C4'-P energy: -46.677 bonds (distance) P-C4' energy: -42.069 flat angles C4'-P-C4' energy: -38.350 flat angles P-C4'-P energy: -31.790 tors. eta vs tors. theta energy: -46.380 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -491.270566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.270566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.634398 (E_RNA) where: Base-Base interactions energy: -304.066 where: short stacking energy: -152.908 Base-Backbone interact. energy: -0.221 local terms energy: -187.347919 where: bonds (distance) C4'-P energy: -38.105 bonds (distance) P-C4' energy: -44.264 flat angles C4'-P-C4' energy: -47.403 flat angles P-C4'-P energy: -28.788 tors. eta vs tors. theta energy: -28.787 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -456.250604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.250604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.630112 (E_RNA) where: Base-Base interactions energy: -280.731 where: short stacking energy: -140.736 Base-Backbone interact. energy: -1.118 local terms energy: -174.780814 where: bonds (distance) C4'-P energy: -38.705 bonds (distance) P-C4' energy: -33.494 flat angles C4'-P-C4' energy: -41.486 flat angles P-C4'-P energy: -33.553 tors. eta vs tors. theta energy: -27.543 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -433.593806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.593806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.981381 (E_RNA) where: Base-Base interactions energy: -253.053 where: short stacking energy: -135.157 Base-Backbone interact. energy: 1.212 local terms energy: -182.140829 where: bonds (distance) C4'-P energy: -44.130 bonds (distance) P-C4' energy: -41.243 flat angles C4'-P-C4' energy: -31.198 flat angles P-C4'-P energy: -32.813 tors. eta vs tors. theta energy: -32.756 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -394.750189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.750189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.718396 (E_RNA) where: Base-Base interactions energy: -235.529 where: short stacking energy: -111.995 Base-Backbone interact. energy: -0.719 local terms energy: -160.470396 where: bonds (distance) C4'-P energy: -35.693 bonds (distance) P-C4' energy: -41.236 flat angles C4'-P-C4' energy: -34.992 flat angles P-C4'-P energy: -23.779 tors. eta vs tors. theta energy: -24.770 Dist. restrs. and SS energy: 1.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -755.332012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.332012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.627534 (E_RNA) where: Base-Base interactions energy: -517.674 where: short stacking energy: -210.745 Base-Backbone interact. energy: -0.689 local terms energy: -237.264849 where: bonds (distance) C4'-P energy: -46.245 bonds (distance) P-C4' energy: -52.191 flat angles C4'-P-C4' energy: -51.246 flat angles P-C4'-P energy: -29.107 tors. eta vs tors. theta energy: -58.475 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -680.409720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.409720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.853701 (E_RNA) where: Base-Base interactions energy: -439.365 where: short stacking energy: -220.719 Base-Backbone interact. energy: -1.436 local terms energy: -240.053297 where: bonds (distance) C4'-P energy: -40.001 bonds (distance) P-C4' energy: -48.682 flat angles C4'-P-C4' energy: -54.875 flat angles P-C4'-P energy: -32.771 tors. eta vs tors. theta energy: -63.724 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -620.660115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.660115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.807299 (E_RNA) where: Base-Base interactions energy: -395.762 where: short stacking energy: -190.686 Base-Backbone interact. energy: -0.742 local terms energy: -224.303237 where: bonds (distance) C4'-P energy: -41.567 bonds (distance) P-C4' energy: -46.970 flat angles C4'-P-C4' energy: -52.538 flat angles P-C4'-P energy: -25.933 tors. eta vs tors. theta energy: -57.295 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -613.750056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.750056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.990242 (E_RNA) where: Base-Base interactions energy: -403.739 where: short stacking energy: -177.361 Base-Backbone interact. energy: -0.382 local terms energy: -209.868501 where: bonds (distance) C4'-P energy: -38.191 bonds (distance) P-C4' energy: -47.438 flat angles C4'-P-C4' energy: -44.271 flat angles P-C4'-P energy: -32.422 tors. eta vs tors. theta energy: -47.547 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -490.577390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.577390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.121201 (E_RNA) where: Base-Base interactions energy: -303.050 where: short stacking energy: -149.463 Base-Backbone interact. energy: 0.587 local terms energy: -188.657439 where: bonds (distance) C4'-P energy: -41.746 bonds (distance) P-C4' energy: -45.285 flat angles C4'-P-C4' energy: -41.041 flat angles P-C4'-P energy: -28.159 tors. eta vs tors. theta energy: -32.426 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -565.740304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.740304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.236596 (E_RNA) where: Base-Base interactions energy: -352.110 where: short stacking energy: -177.083 Base-Backbone interact. energy: 0.073 local terms energy: -214.199441 where: bonds (distance) C4'-P energy: -48.253 bonds (distance) P-C4' energy: -32.307 flat angles C4'-P-C4' energy: -51.593 flat angles P-C4'-P energy: -35.396 tors. eta vs tors. theta energy: -46.650 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -462.899275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.899275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.346157 (E_RNA) where: Base-Base interactions energy: -270.258 where: short stacking energy: -125.146 Base-Backbone interact. energy: -0.462 local terms energy: -192.626147 where: bonds (distance) C4'-P energy: -39.940 bonds (distance) P-C4' energy: -45.241 flat angles C4'-P-C4' energy: -43.770 flat angles P-C4'-P energy: -33.389 tors. eta vs tors. theta energy: -30.287 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -464.804893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.804893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.883731 (E_RNA) where: Base-Base interactions energy: -291.189 where: short stacking energy: -126.808 Base-Backbone interact. energy: -0.131 local terms energy: -174.563626 where: bonds (distance) C4'-P energy: -38.421 bonds (distance) P-C4' energy: -45.751 flat angles C4'-P-C4' energy: -28.911 flat angles P-C4'-P energy: -31.406 tors. eta vs tors. theta energy: -30.075 Dist. restrs. and SS energy: 1.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -444.377714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.377714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.431912 (E_RNA) where: Base-Base interactions energy: -282.852 where: short stacking energy: -146.127 Base-Backbone interact. energy: -0.430 local terms energy: -162.149036 where: bonds (distance) C4'-P energy: -39.777 bonds (distance) P-C4' energy: -36.197 flat angles C4'-P-C4' energy: -27.682 flat angles P-C4'-P energy: -29.053 tors. eta vs tors. theta energy: -29.440 Dist. restrs. and SS energy: 1.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -423.053992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.053992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.317436 (E_RNA) where: Base-Base interactions energy: -273.724 where: short stacking energy: -129.455 Base-Backbone interact. energy: -0.952 local terms energy: -148.641887 where: bonds (distance) C4'-P energy: -24.589 bonds (distance) P-C4' energy: -31.226 flat angles C4'-P-C4' energy: -39.620 flat angles P-C4'-P energy: -22.871 tors. eta vs tors. theta energy: -30.336 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -751.209341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.209341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.191848 (E_RNA) where: Base-Base interactions energy: -513.835 where: short stacking energy: -207.393 Base-Backbone interact. energy: -2.170 local terms energy: -236.187214 where: bonds (distance) C4'-P energy: -49.393 bonds (distance) P-C4' energy: -42.669 flat angles C4'-P-C4' energy: -51.063 flat angles P-C4'-P energy: -31.847 tors. eta vs tors. theta energy: -61.214 Dist. restrs. and SS energy: 0.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -679.668462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.668462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.757725 (E_RNA) where: Base-Base interactions energy: -432.538 where: short stacking energy: -217.928 Base-Backbone interact. energy: -1.396 local terms energy: -245.823689 where: bonds (distance) C4'-P energy: -47.078 bonds (distance) P-C4' energy: -45.619 flat angles C4'-P-C4' energy: -52.733 flat angles P-C4'-P energy: -34.055 tors. eta vs tors. theta energy: -66.338 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -631.534039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.534039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.065999 (E_RNA) where: Base-Base interactions energy: -396.693 where: short stacking energy: -207.074 Base-Backbone interact. energy: -0.150 local terms energy: -235.223299 where: bonds (distance) C4'-P energy: -37.643 bonds (distance) P-C4' energy: -52.822 flat angles C4'-P-C4' energy: -54.008 flat angles P-C4'-P energy: -25.323 tors. eta vs tors. theta energy: -65.427 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -612.863372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.863372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.607682 (E_RNA) where: Base-Base interactions energy: -399.683 where: short stacking energy: -184.109 Base-Backbone interact. energy: -0.873 local terms energy: -213.051876 where: bonds (distance) C4'-P energy: -40.617 bonds (distance) P-C4' energy: -39.354 flat angles C4'-P-C4' energy: -47.745 flat angles P-C4'-P energy: -32.209 tors. eta vs tors. theta energy: -53.127 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -533.895142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.895142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.985563 (E_RNA) where: Base-Base interactions energy: -345.515 where: short stacking energy: -173.968 Base-Backbone interact. energy: -0.536 local terms energy: -187.934417 where: bonds (distance) C4'-P energy: -41.599 bonds (distance) P-C4' energy: -35.765 flat angles C4'-P-C4' energy: -41.440 flat angles P-C4'-P energy: -24.111 tors. eta vs tors. theta energy: -45.020 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -518.075092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.075092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.673571 (E_RNA) where: Base-Base interactions energy: -319.609 where: short stacking energy: -170.144 Base-Backbone interact. energy: -1.122 local terms energy: -197.942374 where: bonds (distance) C4'-P energy: -41.215 bonds (distance) P-C4' energy: -46.728 flat angles C4'-P-C4' energy: -44.568 flat angles P-C4'-P energy: -29.751 tors. eta vs tors. theta energy: -35.680 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -465.414211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.414211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.838953 (E_RNA) where: Base-Base interactions energy: -297.513 where: short stacking energy: -134.107 Base-Backbone interact. energy: -1.290 local terms energy: -167.035704 where: bonds (distance) C4'-P energy: -32.202 bonds (distance) P-C4' energy: -38.888 flat angles C4'-P-C4' energy: -44.094 flat angles P-C4'-P energy: -26.510 tors. eta vs tors. theta energy: -25.342 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -463.517783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.517783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.202520 (E_RNA) where: Base-Base interactions energy: -273.885 where: short stacking energy: -123.993 Base-Backbone interact. energy: -0.079 local terms energy: -190.238882 where: bonds (distance) C4'-P energy: -44.416 bonds (distance) P-C4' energy: -45.597 flat angles C4'-P-C4' energy: -41.815 flat angles P-C4'-P energy: -29.102 tors. eta vs tors. theta energy: -29.308 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -458.592856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.592856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.729001 (E_RNA) where: Base-Base interactions energy: -290.888 where: short stacking energy: -144.994 Base-Backbone interact. energy: -0.498 local terms energy: -167.343253 where: bonds (distance) C4'-P energy: -30.475 bonds (distance) P-C4' energy: -46.544 flat angles C4'-P-C4' energy: -35.798 flat angles P-C4'-P energy: -22.719 tors. eta vs tors. theta energy: -31.807 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -434.900372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.900372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.432911 (E_RNA) where: Base-Base interactions energy: -260.493 where: short stacking energy: -102.559 Base-Backbone interact. energy: -0.172 local terms energy: -174.767833 where: bonds (distance) C4'-P energy: -35.394 bonds (distance) P-C4' energy: -42.416 flat angles C4'-P-C4' energy: -40.534 flat angles P-C4'-P energy: -33.515 tors. eta vs tors. theta energy: -22.908 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -754.595664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.595664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.791880 (E_RNA) where: Base-Base interactions energy: -508.105 where: short stacking energy: -217.031 Base-Backbone interact. energy: -3.591 local terms energy: -243.096664 where: bonds (distance) C4'-P energy: -47.523 bonds (distance) P-C4' energy: -47.188 flat angles C4'-P-C4' energy: -50.691 flat angles P-C4'-P energy: -31.094 tors. eta vs tors. theta energy: -66.600 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -677.513002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.513002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.155867 (E_RNA) where: Base-Base interactions energy: -436.285 where: short stacking energy: -193.957 Base-Backbone interact. energy: -1.139 local terms energy: -240.731351 where: bonds (distance) C4'-P energy: -52.611 bonds (distance) P-C4' energy: -45.854 flat angles C4'-P-C4' energy: -57.763 flat angles P-C4'-P energy: -32.680 tors. eta vs tors. theta energy: -51.822 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -619.970858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.970858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.649629 (E_RNA) where: Base-Base interactions energy: -393.150 where: short stacking energy: -196.058 Base-Backbone interact. energy: -0.362 local terms energy: -227.137181 where: bonds (distance) C4'-P energy: -48.031 bonds (distance) P-C4' energy: -42.381 flat angles C4'-P-C4' energy: -54.986 flat angles P-C4'-P energy: -32.230 tors. eta vs tors. theta energy: -49.509 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -607.242539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.242539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.390017 (E_RNA) where: Base-Base interactions energy: -389.188 where: short stacking energy: -192.492 Base-Backbone interact. energy: -0.933 local terms energy: -217.268332 where: bonds (distance) C4'-P energy: -40.648 bonds (distance) P-C4' energy: -44.929 flat angles C4'-P-C4' energy: -42.475 flat angles P-C4'-P energy: -35.553 tors. eta vs tors. theta energy: -53.663 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -511.962284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.962284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.171411 (E_RNA) where: Base-Base interactions energy: -307.189 where: short stacking energy: -158.987 Base-Backbone interact. energy: -0.336 local terms energy: -204.646402 where: bonds (distance) C4'-P energy: -42.625 bonds (distance) P-C4' energy: -41.289 flat angles C4'-P-C4' energy: -40.376 flat angles P-C4'-P energy: -37.584 tors. eta vs tors. theta energy: -42.773 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -515.849741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.849741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.553506 (E_RNA) where: Base-Base interactions energy: -332.938 where: short stacking energy: -164.170 Base-Backbone interact. energy: 1.304 local terms energy: -184.919653 where: bonds (distance) C4'-P energy: -45.223 bonds (distance) P-C4' energy: -36.595 flat angles C4'-P-C4' energy: -38.522 flat angles P-C4'-P energy: -22.703 tors. eta vs tors. theta energy: -41.875 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -491.914572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.914572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.341917 (E_RNA) where: Base-Base interactions energy: -313.117 where: short stacking energy: -135.949 Base-Backbone interact. energy: -0.767 local terms energy: -178.457804 where: bonds (distance) C4'-P energy: -40.097 bonds (distance) P-C4' energy: -44.630 flat angles C4'-P-C4' energy: -37.929 flat angles P-C4'-P energy: -28.737 tors. eta vs tors. theta energy: -27.066 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -493.724531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.724531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.475505 (E_RNA) where: Base-Base interactions energy: -320.216 where: short stacking energy: -152.260 Base-Backbone interact. energy: 0.317 local terms energy: -174.576724 where: bonds (distance) C4'-P energy: -32.638 bonds (distance) P-C4' energy: -36.208 flat angles C4'-P-C4' energy: -49.104 flat angles P-C4'-P energy: -20.015 tors. eta vs tors. theta energy: -36.612 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -466.650928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.650928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.166151 (E_RNA) where: Base-Base interactions energy: -295.963 where: short stacking energy: -152.644 Base-Backbone interact. energy: -0.828 local terms energy: -170.375188 where: bonds (distance) C4'-P energy: -27.517 bonds (distance) P-C4' energy: -37.919 flat angles C4'-P-C4' energy: -49.529 flat angles P-C4'-P energy: -21.908 tors. eta vs tors. theta energy: -33.502 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -432.838086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.838086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.021766 (E_RNA) where: Base-Base interactions energy: -264.631 where: short stacking energy: -135.529 Base-Backbone interact. energy: 0.517 local terms energy: -168.907935 where: bonds (distance) C4'-P energy: -31.716 bonds (distance) P-C4' energy: -41.789 flat angles C4'-P-C4' energy: -31.627 flat angles P-C4'-P energy: -35.889 tors. eta vs tors. theta energy: -27.887 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -748.183401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.183401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.565037 (E_RNA) where: Base-Base interactions energy: -498.545 where: short stacking energy: -218.018 Base-Backbone interact. energy: -4.017 local terms energy: -246.002774 where: bonds (distance) C4'-P energy: -42.922 bonds (distance) P-C4' energy: -43.852 flat angles C4'-P-C4' energy: -56.703 flat angles P-C4'-P energy: -32.923 tors. eta vs tors. theta energy: -69.603 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -671.312403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.312403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.350643 (E_RNA) where: Base-Base interactions energy: -436.321 where: short stacking energy: -215.583 Base-Backbone interact. energy: -0.515 local terms energy: -234.514771 where: bonds (distance) C4'-P energy: -36.035 bonds (distance) P-C4' energy: -50.448 flat angles C4'-P-C4' energy: -49.555 flat angles P-C4'-P energy: -37.595 tors. eta vs tors. theta energy: -60.882 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -611.345995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.345995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.996615 (E_RNA) where: Base-Base interactions energy: -388.095 where: short stacking energy: -195.724 Base-Backbone interact. energy: -0.272 local terms energy: -223.629339 where: bonds (distance) C4'-P energy: -39.776 bonds (distance) P-C4' energy: -46.491 flat angles C4'-P-C4' energy: -51.954 flat angles P-C4'-P energy: -29.956 tors. eta vs tors. theta energy: -55.452 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -599.921008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.921008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.095448 (E_RNA) where: Base-Base interactions energy: -380.346 where: short stacking energy: -179.410 Base-Backbone interact. energy: 0.454 local terms energy: -220.202902 where: bonds (distance) C4'-P energy: -37.089 bonds (distance) P-C4' energy: -49.169 flat angles C4'-P-C4' energy: -52.266 flat angles P-C4'-P energy: -32.189 tors. eta vs tors. theta energy: -49.490 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -539.769669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.769669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.586383 (E_RNA) where: Base-Base interactions energy: -316.986 where: short stacking energy: -155.995 Base-Backbone interact. energy: -0.238 local terms energy: -223.362237 where: bonds (distance) C4'-P energy: -46.085 bonds (distance) P-C4' energy: -49.970 flat angles C4'-P-C4' energy: -52.381 flat angles P-C4'-P energy: -29.542 tors. eta vs tors. theta energy: -45.385 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -500.946849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.946849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.242337 (E_RNA) where: Base-Base interactions energy: -295.897 where: short stacking energy: -141.067 Base-Backbone interact. energy: -0.596 local terms energy: -204.749356 where: bonds (distance) C4'-P energy: -47.110 bonds (distance) P-C4' energy: -46.037 flat angles C4'-P-C4' energy: -44.497 flat angles P-C4'-P energy: -35.210 tors. eta vs tors. theta energy: -31.894 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -500.992886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.992886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.917777 (E_RNA) where: Base-Base interactions energy: -312.771 where: short stacking energy: -145.059 Base-Backbone interact. energy: -0.553 local terms energy: -188.594510 where: bonds (distance) C4'-P energy: -47.293 bonds (distance) P-C4' energy: -39.451 flat angles C4'-P-C4' energy: -42.791 flat angles P-C4'-P energy: -27.365 tors. eta vs tors. theta energy: -31.694 Dist. restrs. and SS energy: 0.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -458.666092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.666092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.330314 (E_RNA) where: Base-Base interactions energy: -278.711 where: short stacking energy: -119.102 Base-Backbone interact. energy: 1.043 local terms energy: -182.662209 where: bonds (distance) C4'-P energy: -33.729 bonds (distance) P-C4' energy: -45.605 flat angles C4'-P-C4' energy: -42.819 flat angles P-C4'-P energy: -32.881 tors. eta vs tors. theta energy: -27.628 Dist. restrs. and SS energy: 1.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -444.169665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.169665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.444609 (E_RNA) where: Base-Base interactions energy: -272.891 where: short stacking energy: -124.057 Base-Backbone interact. energy: -0.397 local terms energy: -171.157149 where: bonds (distance) C4'-P energy: -35.208 bonds (distance) P-C4' energy: -44.345 flat angles C4'-P-C4' energy: -29.976 flat angles P-C4'-P energy: -26.715 tors. eta vs tors. theta energy: -34.913 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -449.418882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.418882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.268318 (E_RNA) where: Base-Base interactions energy: -271.614 where: short stacking energy: -143.566 Base-Backbone interact. energy: -1.188 local terms energy: -178.466728 where: bonds (distance) C4'-P energy: -35.967 bonds (distance) P-C4' energy: -43.446 flat angles C4'-P-C4' energy: -35.630 flat angles P-C4'-P energy: -28.639 tors. eta vs tors. theta energy: -34.784 Dist. restrs. and SS energy: 1.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -763.227628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.227628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.467837 (E_RNA) where: Base-Base interactions energy: -510.888 where: short stacking energy: -233.309 Base-Backbone interact. energy: -2.845 local terms energy: -249.734521 where: bonds (distance) C4'-P energy: -45.412 bonds (distance) P-C4' energy: -44.251 flat angles C4'-P-C4' energy: -52.142 flat angles P-C4'-P energy: -35.914 tors. eta vs tors. theta energy: -72.015 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -667.154495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.154495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.451980 (E_RNA) where: Base-Base interactions energy: -425.364 where: short stacking energy: -195.789 Base-Backbone interact. energy: -2.326 local terms energy: -239.761726 where: bonds (distance) C4'-P energy: -44.095 bonds (distance) P-C4' energy: -44.076 flat angles C4'-P-C4' energy: -54.809 flat angles P-C4'-P energy: -36.225 tors. eta vs tors. theta energy: -60.556 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -601.362420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.362420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.249285 (E_RNA) where: Base-Base interactions energy: -383.412 where: short stacking energy: -189.613 Base-Backbone interact. energy: 1.940 local terms energy: -220.776925 where: bonds (distance) C4'-P energy: -49.532 bonds (distance) P-C4' energy: -42.781 flat angles C4'-P-C4' energy: -47.565 flat angles P-C4'-P energy: -30.611 tors. eta vs tors. theta energy: -50.287 Dist. restrs. and SS energy: 0.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -602.587773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.587773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.838343 (E_RNA) where: Base-Base interactions energy: -396.583 where: short stacking energy: -180.517 Base-Backbone interact. energy: -0.245 local terms energy: -206.010189 where: bonds (distance) C4'-P energy: -47.595 bonds (distance) P-C4' energy: -37.859 flat angles C4'-P-C4' energy: -40.489 flat angles P-C4'-P energy: -28.277 tors. eta vs tors. theta energy: -51.790 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -517.045719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.045719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.292389 (E_RNA) where: Base-Base interactions energy: -311.057 where: short stacking energy: -160.331 Base-Backbone interact. energy: -1.322 local terms energy: -204.913281 where: bonds (distance) C4'-P energy: -45.687 bonds (distance) P-C4' energy: -42.746 flat angles C4'-P-C4' energy: -42.276 flat angles P-C4'-P energy: -33.555 tors. eta vs tors. theta energy: -40.649 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -515.758012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.758012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.333666 (E_RNA) where: Base-Base interactions energy: -314.616 where: short stacking energy: -155.001 Base-Backbone interact. energy: -0.498 local terms energy: -201.219362 where: bonds (distance) C4'-P energy: -40.322 bonds (distance) P-C4' energy: -40.873 flat angles C4'-P-C4' energy: -48.451 flat angles P-C4'-P energy: -32.607 tors. eta vs tors. theta energy: -38.966 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -446.161320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.161320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.694629 (E_RNA) where: Base-Base interactions energy: -261.062 where: short stacking energy: -121.910 Base-Backbone interact. energy: -0.383 local terms energy: -185.250000 where: bonds (distance) C4'-P energy: -46.892 bonds (distance) P-C4' energy: -46.928 flat angles C4'-P-C4' energy: -34.725 flat angles P-C4'-P energy: -27.375 tors. eta vs tors. theta energy: -29.329 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -453.005839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.005839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.032061 (E_RNA) where: Base-Base interactions energy: -275.219 where: short stacking energy: -135.145 Base-Backbone interact. energy: -1.230 local terms energy: -177.582498 where: bonds (distance) C4'-P energy: -35.069 bonds (distance) P-C4' energy: -52.760 flat angles C4'-P-C4' energy: -32.103 flat angles P-C4'-P energy: -25.810 tors. eta vs tors. theta energy: -31.840 Dist. restrs. and SS energy: 1.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -443.918967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.918967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.340702 (E_RNA) where: Base-Base interactions energy: -258.585 where: short stacking energy: -127.205 Base-Backbone interact. energy: 3.338 local terms energy: -189.093733 where: bonds (distance) C4'-P energy: -44.895 bonds (distance) P-C4' energy: -41.413 flat angles C4'-P-C4' energy: -36.891 flat angles P-C4'-P energy: -35.692 tors. eta vs tors. theta energy: -30.203 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -441.685830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.685830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.638763 (E_RNA) where: Base-Base interactions energy: -284.345 where: short stacking energy: -124.205 Base-Backbone interact. energy: -0.516 local terms energy: -157.777912 where: bonds (distance) C4'-P energy: -36.042 bonds (distance) P-C4' energy: -35.391 flat angles C4'-P-C4' energy: -39.104 flat angles P-C4'-P energy: -25.521 tors. eta vs tors. theta energy: -21.720 Dist. restrs. and SS energy: 0.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -749.076921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.076921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.238553 (E_RNA) where: Base-Base interactions energy: -503.752 where: short stacking energy: -225.951 Base-Backbone interact. energy: -2.704 local terms energy: -242.782607 where: bonds (distance) C4'-P energy: -41.393 bonds (distance) P-C4' energy: -44.927 flat angles C4'-P-C4' energy: -58.442 flat angles P-C4'-P energy: -33.589 tors. eta vs tors. theta energy: -64.432 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -681.007268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.007268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.323437 (E_RNA) where: Base-Base interactions energy: -445.630 where: short stacking energy: -213.516 Base-Backbone interact. energy: -0.438 local terms energy: -236.255708 where: bonds (distance) C4'-P energy: -43.133 bonds (distance) P-C4' energy: -48.264 flat angles C4'-P-C4' energy: -51.436 flat angles P-C4'-P energy: -31.975 tors. eta vs tors. theta energy: -61.447 Dist. restrs. and SS energy: 1.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -617.218836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.218836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.447731 (E_RNA) where: Base-Base interactions energy: -407.845 where: short stacking energy: -185.127 Base-Backbone interact. energy: 1.181 local terms energy: -210.784363 where: bonds (distance) C4'-P energy: -37.942 bonds (distance) P-C4' energy: -43.255 flat angles C4'-P-C4' energy: -47.459 flat angles P-C4'-P energy: -35.107 tors. eta vs tors. theta energy: -47.021 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -610.766412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.766412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.242187 (E_RNA) where: Base-Base interactions energy: -395.823 where: short stacking energy: -183.242 Base-Backbone interact. energy: -0.737 local terms energy: -214.681741 where: bonds (distance) C4'-P energy: -43.583 bonds (distance) P-C4' energy: -44.321 flat angles C4'-P-C4' energy: -38.984 flat angles P-C4'-P energy: -34.953 tors. eta vs tors. theta energy: -52.841 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -544.416487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.416487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.845837 (E_RNA) where: Base-Base interactions energy: -331.548 where: short stacking energy: -169.929 Base-Backbone interact. energy: -1.245 local terms energy: -212.052435 where: bonds (distance) C4'-P energy: -45.674 bonds (distance) P-C4' energy: -47.995 flat angles C4'-P-C4' energy: -46.701 flat angles P-C4'-P energy: -32.578 tors. eta vs tors. theta energy: -39.104 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -494.034695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.034695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.261381 (E_RNA) where: Base-Base interactions energy: -301.405 where: short stacking energy: -155.561 Base-Backbone interact. energy: -1.531 local terms energy: -193.325198 where: bonds (distance) C4'-P energy: -37.883 bonds (distance) P-C4' energy: -40.425 flat angles C4'-P-C4' energy: -41.298 flat angles P-C4'-P energy: -33.956 tors. eta vs tors. theta energy: -39.763 Dist. restrs. and SS energy: 2.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -472.420715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.420715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.922541 (E_RNA) where: Base-Base interactions energy: -272.938 where: short stacking energy: -135.692 Base-Backbone interact. energy: -0.870 local terms energy: -200.114894 where: bonds (distance) C4'-P energy: -47.989 bonds (distance) P-C4' energy: -45.268 flat angles C4'-P-C4' energy: -45.864 flat angles P-C4'-P energy: -30.490 tors. eta vs tors. theta energy: -30.504 Dist. restrs. and SS energy: 1.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -461.118123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.118123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.503970 (E_RNA) where: Base-Base interactions energy: -288.831 where: short stacking energy: -137.953 Base-Backbone interact. energy: -0.874 local terms energy: -171.799652 where: bonds (distance) C4'-P energy: -41.988 bonds (distance) P-C4' energy: -44.230 flat angles C4'-P-C4' energy: -27.948 flat angles P-C4'-P energy: -25.313 tors. eta vs tors. theta energy: -32.321 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -448.428195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.428195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.163999 (E_RNA) where: Base-Base interactions energy: -273.589 where: short stacking energy: -115.443 Base-Backbone interact. energy: -0.986 local terms energy: -175.589241 where: bonds (distance) C4'-P energy: -37.985 bonds (distance) P-C4' energy: -41.720 flat angles C4'-P-C4' energy: -35.263 flat angles P-C4'-P energy: -36.418 tors. eta vs tors. theta energy: -24.205 Dist. restrs. and SS energy: 1.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -430.794640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.794640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.500304 (E_RNA) where: Base-Base interactions energy: -274.263 where: short stacking energy: -120.577 Base-Backbone interact. energy: -1.544 local terms energy: -155.693075 where: bonds (distance) C4'-P energy: -41.367 bonds (distance) P-C4' energy: -30.910 flat angles C4'-P-C4' energy: -33.797 flat angles P-C4'-P energy: -20.669 tors. eta vs tors. theta energy: -28.950 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -752.954244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.954244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.774453 (E_RNA) where: Base-Base interactions energy: -504.728 where: short stacking energy: -213.264 Base-Backbone interact. energy: -0.487 local terms energy: -248.559445 where: bonds (distance) C4'-P energy: -38.145 bonds (distance) P-C4' energy: -54.056 flat angles C4'-P-C4' energy: -52.562 flat angles P-C4'-P energy: -39.766 tors. eta vs tors. theta energy: -64.030 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -704.831149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.831149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.394291 (E_RNA) where: Base-Base interactions energy: -468.575 where: short stacking energy: -216.096 Base-Backbone interact. energy: -1.378 local terms energy: -235.442206 where: bonds (distance) C4'-P energy: -45.391 bonds (distance) P-C4' energy: -47.283 flat angles C4'-P-C4' energy: -47.529 flat angles P-C4'-P energy: -30.617 tors. eta vs tors. theta energy: -64.622 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -639.327724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.327724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.539851 (E_RNA) where: Base-Base interactions energy: -413.819 where: short stacking energy: -186.403 Base-Backbone interact. energy: -0.488 local terms energy: -225.233487 where: bonds (distance) C4'-P energy: -46.218 bonds (distance) P-C4' energy: -42.894 flat angles C4'-P-C4' energy: -48.914 flat angles P-C4'-P energy: -33.373 tors. eta vs tors. theta energy: -53.835 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -587.875310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.875310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.408594 (E_RNA) where: Base-Base interactions energy: -371.200 where: short stacking energy: -180.850 Base-Backbone interact. energy: -0.418 local terms energy: -216.790434 where: bonds (distance) C4'-P energy: -42.038 bonds (distance) P-C4' energy: -51.102 flat angles C4'-P-C4' energy: -48.956 flat angles P-C4'-P energy: -26.435 tors. eta vs tors. theta energy: -48.259 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -559.771587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.771587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.430081 (E_RNA) where: Base-Base interactions energy: -347.329 where: short stacking energy: -168.638 Base-Backbone interact. energy: -0.384 local terms energy: -212.716979 where: bonds (distance) C4'-P energy: -41.972 bonds (distance) P-C4' energy: -37.127 flat angles C4'-P-C4' energy: -50.003 flat angles P-C4'-P energy: -33.094 tors. eta vs tors. theta energy: -50.520 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -529.444653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.444653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.022442 (E_RNA) where: Base-Base interactions energy: -334.680 where: short stacking energy: -170.263 Base-Backbone interact. energy: -0.359 local terms energy: -194.984197 where: bonds (distance) C4'-P energy: -48.662 bonds (distance) P-C4' energy: -41.463 flat angles C4'-P-C4' energy: -43.930 flat angles P-C4'-P energy: -16.257 tors. eta vs tors. theta energy: -44.672 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -479.112884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.112884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.912895 (E_RNA) where: Base-Base interactions energy: -287.675 where: short stacking energy: -152.082 Base-Backbone interact. energy: -1.445 local terms energy: -190.793518 where: bonds (distance) C4'-P energy: -38.947 bonds (distance) P-C4' energy: -42.205 flat angles C4'-P-C4' energy: -38.600 flat angles P-C4'-P energy: -35.126 tors. eta vs tors. theta energy: -35.916 Dist. restrs. and SS energy: 0.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -447.621103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.621103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.048201 (E_RNA) where: Base-Base interactions energy: -270.507 where: short stacking energy: -140.868 Base-Backbone interact. energy: -2.001 local terms energy: -175.539828 where: bonds (distance) C4'-P energy: -42.399 bonds (distance) P-C4' energy: -42.451 flat angles C4'-P-C4' energy: -36.681 flat angles P-C4'-P energy: -28.951 tors. eta vs tors. theta energy: -25.058 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -453.283532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.283532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.819577 (E_RNA) where: Base-Base interactions energy: -271.069 where: short stacking energy: -135.531 Base-Backbone interact. energy: 1.146 local terms energy: -183.896801 where: bonds (distance) C4'-P energy: -37.982 bonds (distance) P-C4' energy: -40.744 flat angles C4'-P-C4' energy: -31.864 flat angles P-C4'-P energy: -35.640 tors. eta vs tors. theta energy: -37.667 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -422.774724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.774724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.347717 (E_RNA) where: Base-Base interactions energy: -270.299 where: short stacking energy: -120.139 Base-Backbone interact. energy: 0.621 local terms energy: -153.669466 where: bonds (distance) C4'-P energy: -41.935 bonds (distance) P-C4' energy: -41.065 flat angles C4'-P-C4' energy: -30.131 flat angles P-C4'-P energy: -22.971 tors. eta vs tors. theta energy: -17.568 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -771.224777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.224777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.853975 (E_RNA) where: Base-Base interactions energy: -532.234 where: short stacking energy: -228.953 Base-Backbone interact. energy: -2.393 local terms energy: -237.227450 where: bonds (distance) C4'-P energy: -38.898 bonds (distance) P-C4' energy: -43.759 flat angles C4'-P-C4' energy: -48.932 flat angles P-C4'-P energy: -39.628 tors. eta vs tors. theta energy: -66.010 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -684.550162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.550162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.871705 (E_RNA) where: Base-Base interactions energy: -444.252 where: short stacking energy: -195.619 Base-Backbone interact. energy: 0.330 local terms energy: -240.950331 where: bonds (distance) C4'-P energy: -42.275 bonds (distance) P-C4' energy: -53.213 flat angles C4'-P-C4' energy: -54.976 flat angles P-C4'-P energy: -29.800 tors. eta vs tors. theta energy: -60.687 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -615.594432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.594432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.916109 (E_RNA) where: Base-Base interactions energy: -401.662 where: short stacking energy: -175.833 Base-Backbone interact. energy: -0.327 local terms energy: -213.926957 where: bonds (distance) C4'-P energy: -43.631 bonds (distance) P-C4' energy: -46.160 flat angles C4'-P-C4' energy: -44.121 flat angles P-C4'-P energy: -31.615 tors. eta vs tors. theta energy: -48.400 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -605.875092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.875092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.271067 (E_RNA) where: Base-Base interactions energy: -386.445 where: short stacking energy: -169.852 Base-Backbone interact. energy: -1.119 local terms energy: -218.707521 where: bonds (distance) C4'-P energy: -44.800 bonds (distance) P-C4' energy: -50.845 flat angles C4'-P-C4' energy: -50.049 flat angles P-C4'-P energy: -26.908 tors. eta vs tors. theta energy: -46.106 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -573.898073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.898073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.063255 (E_RNA) where: Base-Base interactions energy: -367.569 where: short stacking energy: -186.452 Base-Backbone interact. energy: -0.426 local terms energy: -207.068816 where: bonds (distance) C4'-P energy: -34.567 bonds (distance) P-C4' energy: -40.258 flat angles C4'-P-C4' energy: -48.401 flat angles P-C4'-P energy: -32.055 tors. eta vs tors. theta energy: -51.787 Dist. restrs. and SS energy: 1.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -498.410936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.410936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.845570 (E_RNA) where: Base-Base interactions energy: -303.656 where: short stacking energy: -137.847 Base-Backbone interact. energy: 0.069 local terms energy: -195.258376 where: bonds (distance) C4'-P energy: -43.671 bonds (distance) P-C4' energy: -34.497 flat angles C4'-P-C4' energy: -50.568 flat angles P-C4'-P energy: -32.647 tors. eta vs tors. theta energy: -33.876 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -473.062029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.062029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.863232 (E_RNA) where: Base-Base interactions energy: -307.160 where: short stacking energy: -142.744 Base-Backbone interact. energy: -0.945 local terms energy: -166.758076 where: bonds (distance) C4'-P energy: -46.632 bonds (distance) P-C4' energy: -40.392 flat angles C4'-P-C4' energy: -30.702 flat angles P-C4'-P energy: -20.006 tors. eta vs tors. theta energy: -29.026 Dist. restrs. and SS energy: 1.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -455.853498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.853498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.018467 (E_RNA) where: Base-Base interactions energy: -281.469 where: short stacking energy: -135.931 Base-Backbone interact. energy: -0.249 local terms energy: -174.300031 where: bonds (distance) C4'-P energy: -30.984 bonds (distance) P-C4' energy: -39.452 flat angles C4'-P-C4' energy: -46.158 flat angles P-C4'-P energy: -29.205 tors. eta vs tors. theta energy: -28.502 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -454.839763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.839763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.977431 (E_RNA) where: Base-Base interactions energy: -296.470 where: short stacking energy: -134.495 Base-Backbone interact. energy: 1.063 local terms energy: -160.570426 where: bonds (distance) C4'-P energy: -37.175 bonds (distance) P-C4' energy: -34.862 flat angles C4'-P-C4' energy: -41.020 flat angles P-C4'-P energy: -21.898 tors. eta vs tors. theta energy: -25.615 Dist. restrs. and SS energy: 1.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -417.556786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.556786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.887730 (E_RNA) where: Base-Base interactions energy: -267.602 where: short stacking energy: -122.608 Base-Backbone interact. energy: 1.525 local terms energy: -151.810291 where: bonds (distance) C4'-P energy: -39.135 bonds (distance) P-C4' energy: -33.610 flat angles C4'-P-C4' energy: -37.109 flat angles P-C4'-P energy: -17.688 tors. eta vs tors. theta energy: -24.268 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -759.850332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.850332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.423024 (E_RNA) where: Base-Base interactions energy: -524.866 where: short stacking energy: -214.394 Base-Backbone interact. energy: -0.648 local terms energy: -234.909287 where: bonds (distance) C4'-P energy: -43.790 bonds (distance) P-C4' energy: -49.902 flat angles C4'-P-C4' energy: -47.147 flat angles P-C4'-P energy: -30.951 tors. eta vs tors. theta energy: -63.120 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -679.827162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.827162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.244705 (E_RNA) where: Base-Base interactions energy: -447.446 where: short stacking energy: -194.547 Base-Backbone interact. energy: -1.432 local terms energy: -231.366454 where: bonds (distance) C4'-P energy: -45.626 bonds (distance) P-C4' energy: -42.851 flat angles C4'-P-C4' energy: -47.426 flat angles P-C4'-P energy: -31.581 tors. eta vs tors. theta energy: -63.882 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -631.285250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.285250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.602364 (E_RNA) where: Base-Base interactions energy: -413.057 where: short stacking energy: -193.288 Base-Backbone interact. energy: -0.385 local terms energy: -218.160219 where: bonds (distance) C4'-P energy: -44.191 bonds (distance) P-C4' energy: -39.502 flat angles C4'-P-C4' energy: -45.262 flat angles P-C4'-P energy: -33.794 tors. eta vs tors. theta energy: -55.411 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -603.666529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.666529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.518143 (E_RNA) where: Base-Base interactions energy: -394.860 where: short stacking energy: -190.451 Base-Backbone interact. energy: -0.830 local terms energy: -208.827916 where: bonds (distance) C4'-P energy: -37.355 bonds (distance) P-C4' energy: -36.361 flat angles C4'-P-C4' energy: -50.123 flat angles P-C4'-P energy: -33.769 tors. eta vs tors. theta energy: -51.221 Dist. restrs. and SS energy: 0.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -579.919151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.919151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.562795 (E_RNA) where: Base-Base interactions energy: -381.117 where: short stacking energy: -170.797 Base-Backbone interact. energy: -0.858 local terms energy: -198.587981 where: bonds (distance) C4'-P energy: -38.282 bonds (distance) P-C4' energy: -42.345 flat angles C4'-P-C4' energy: -43.082 flat angles P-C4'-P energy: -29.888 tors. eta vs tors. theta energy: -44.991 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -498.925801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.925801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.241226 (E_RNA) where: Base-Base interactions energy: -295.920 where: short stacking energy: -146.688 Base-Backbone interact. energy: -1.773 local terms energy: -202.548383 where: bonds (distance) C4'-P energy: -43.082 bonds (distance) P-C4' energy: -45.177 flat angles C4'-P-C4' energy: -45.723 flat angles P-C4'-P energy: -30.511 tors. eta vs tors. theta energy: -38.055 Dist. restrs. and SS energy: 1.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -491.400387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.400387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.966217 (E_RNA) where: Base-Base interactions energy: -314.572 where: short stacking energy: -143.609 Base-Backbone interact. energy: 0.569 local terms energy: -177.963272 where: bonds (distance) C4'-P energy: -38.229 bonds (distance) P-C4' energy: -43.437 flat angles C4'-P-C4' energy: -36.373 flat angles P-C4'-P energy: -28.820 tors. eta vs tors. theta energy: -31.104 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -483.826958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.826958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.587842 (E_RNA) where: Base-Base interactions energy: -328.413 where: short stacking energy: -155.008 Base-Backbone interact. energy: -0.020 local terms energy: -157.154404 where: bonds (distance) C4'-P energy: -34.506 bonds (distance) P-C4' energy: -24.003 flat angles C4'-P-C4' energy: -37.624 flat angles P-C4'-P energy: -27.105 tors. eta vs tors. theta energy: -33.916 Dist. restrs. and SS energy: 1.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -441.097381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.097381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.200416 (E_RNA) where: Base-Base interactions energy: -266.305 where: short stacking energy: -119.798 Base-Backbone interact. energy: -0.118 local terms energy: -176.777188 where: bonds (distance) C4'-P energy: -35.513 bonds (distance) P-C4' energy: -46.394 flat angles C4'-P-C4' energy: -45.891 flat angles P-C4'-P energy: -30.639 tors. eta vs tors. theta energy: -18.340 Dist. restrs. and SS energy: 2.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -441.853373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.853373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.504671 (E_RNA) where: Base-Base interactions energy: -270.037 where: short stacking energy: -124.542 Base-Backbone interact. energy: -0.528 local terms energy: -171.939173 where: bonds (distance) C4'-P energy: -35.556 bonds (distance) P-C4' energy: -37.496 flat angles C4'-P-C4' energy: -35.431 flat angles P-C4'-P energy: -33.394 tors. eta vs tors. theta energy: -30.061 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -754.168512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.168512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.846516 (E_RNA) where: Base-Base interactions energy: -502.096 where: short stacking energy: -211.284 Base-Backbone interact. energy: -3.824 local terms energy: -248.926921 where: bonds (distance) C4'-P energy: -49.551 bonds (distance) P-C4' energy: -51.312 flat angles C4'-P-C4' energy: -56.239 flat angles P-C4'-P energy: -32.706 tors. eta vs tors. theta energy: -59.119 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -703.779842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.779842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.309688 (E_RNA) where: Base-Base interactions energy: -473.538 where: short stacking energy: -217.594 Base-Backbone interact. energy: -0.082 local terms energy: -231.689903 where: bonds (distance) C4'-P energy: -43.137 bonds (distance) P-C4' energy: -43.098 flat angles C4'-P-C4' energy: -45.601 flat angles P-C4'-P energy: -34.361 tors. eta vs tors. theta energy: -65.493 Dist. restrs. and SS energy: 1.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -613.476328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.476328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.722058 (E_RNA) where: Base-Base interactions energy: -394.912 where: short stacking energy: -186.453 Base-Backbone interact. energy: -0.568 local terms energy: -218.241636 where: bonds (distance) C4'-P energy: -47.526 bonds (distance) P-C4' energy: -42.891 flat angles C4'-P-C4' energy: -43.473 flat angles P-C4'-P energy: -33.745 tors. eta vs tors. theta energy: -50.607 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -556.922537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.922537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.093956 (E_RNA) where: Base-Base interactions energy: -329.196 where: short stacking energy: -153.718 Base-Backbone interact. energy: 0.202 local terms energy: -229.099777 where: bonds (distance) C4'-P energy: -51.674 bonds (distance) P-C4' energy: -46.459 flat angles C4'-P-C4' energy: -51.232 flat angles P-C4'-P energy: -34.578 tors. eta vs tors. theta energy: -45.158 Dist. restrs. and SS energy: 1.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -584.519370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.519370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.028872 (E_RNA) where: Base-Base interactions energy: -378.965 where: short stacking energy: -175.695 Base-Backbone interact. energy: 0.115 local terms energy: -207.178663 where: bonds (distance) C4'-P energy: -47.409 bonds (distance) P-C4' energy: -36.596 flat angles C4'-P-C4' energy: -47.373 flat angles P-C4'-P energy: -25.581 tors. eta vs tors. theta energy: -50.220 Dist. restrs. and SS energy: 1.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -488.298094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.298094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.896260 (E_RNA) where: Base-Base interactions energy: -297.430 where: short stacking energy: -138.900 Base-Backbone interact. energy: -1.185 local terms energy: -190.282046 where: bonds (distance) C4'-P energy: -44.442 bonds (distance) P-C4' energy: -47.335 flat angles C4'-P-C4' energy: -37.545 flat angles P-C4'-P energy: -30.955 tors. eta vs tors. theta energy: -30.005 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -511.548598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.548598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.395742 (E_RNA) where: Base-Base interactions energy: -333.599 where: short stacking energy: -158.582 Base-Backbone interact. energy: -1.164 local terms energy: -177.632958 where: bonds (distance) C4'-P energy: -43.278 bonds (distance) P-C4' energy: -34.640 flat angles C4'-P-C4' energy: -33.744 flat angles P-C4'-P energy: -19.806 tors. eta vs tors. theta energy: -46.165 Dist. restrs. and SS energy: 0.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -459.915462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.915462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.518304 (E_RNA) where: Base-Base interactions energy: -275.501 where: short stacking energy: -132.386 Base-Backbone interact. energy: -0.680 local terms energy: -184.336744 where: bonds (distance) C4'-P energy: -42.729 bonds (distance) P-C4' energy: -42.549 flat angles C4'-P-C4' energy: -42.030 flat angles P-C4'-P energy: -23.396 tors. eta vs tors. theta energy: -33.633 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -435.659853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.659853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.240226 (E_RNA) where: Base-Base interactions energy: -267.259 where: short stacking energy: -113.388 Base-Backbone interact. energy: -0.834 local terms energy: -169.146591 where: bonds (distance) C4'-P energy: -26.923 bonds (distance) P-C4' energy: -43.537 flat angles C4'-P-C4' energy: -44.096 flat angles P-C4'-P energy: -23.329 tors. eta vs tors. theta energy: -31.261 Dist. restrs. and SS energy: 1.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -425.253570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.253570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.183429 (E_RNA) where: Base-Base interactions energy: -258.343 where: short stacking energy: -121.808 Base-Backbone interact. energy: -0.376 local terms energy: -167.464802 where: bonds (distance) C4'-P energy: -39.899 bonds (distance) P-C4' energy: -43.038 flat angles C4'-P-C4' energy: -35.776 flat angles P-C4'-P energy: -25.117 tors. eta vs tors. theta energy: -23.634 Dist. restrs. and SS energy: 0.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -749.299321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.299321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.497731 (E_RNA) where: Base-Base interactions energy: -505.201 where: short stacking energy: -206.610 Base-Backbone interact. energy: -2.884 local terms energy: -241.412169 where: bonds (distance) C4'-P energy: -48.194 bonds (distance) P-C4' energy: -48.800 flat angles C4'-P-C4' energy: -47.756 flat angles P-C4'-P energy: -32.300 tors. eta vs tors. theta energy: -64.363 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -683.368783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.368783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.017130 (E_RNA) where: Base-Base interactions energy: -442.466 where: short stacking energy: -213.459 Base-Backbone interact. energy: -0.388 local terms energy: -241.162640 where: bonds (distance) C4'-P energy: -47.691 bonds (distance) P-C4' energy: -45.859 flat angles C4'-P-C4' energy: -46.345 flat angles P-C4'-P energy: -35.541 tors. eta vs tors. theta energy: -65.726 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -618.704464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.704464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.905107 (E_RNA) where: Base-Base interactions energy: -408.547 where: short stacking energy: -200.415 Base-Backbone interact. energy: 3.339 local terms energy: -213.697013 where: bonds (distance) C4'-P energy: -46.550 bonds (distance) P-C4' energy: -40.221 flat angles C4'-P-C4' energy: -47.295 flat angles P-C4'-P energy: -22.103 tors. eta vs tors. theta energy: -57.528 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -542.805042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.805042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.279368 (E_RNA) where: Base-Base interactions energy: -329.545 where: short stacking energy: -161.518 Base-Backbone interact. energy: -0.444 local terms energy: -214.290687 where: bonds (distance) C4'-P energy: -44.388 bonds (distance) P-C4' energy: -40.209 flat angles C4'-P-C4' energy: -46.142 flat angles P-C4'-P energy: -36.627 tors. eta vs tors. theta energy: -46.925 Dist. restrs. and SS energy: 1.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -610.702784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.702784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.026369 (E_RNA) where: Base-Base interactions energy: -400.849 where: short stacking energy: -181.817 Base-Backbone interact. energy: 1.196 local terms energy: -211.373038 where: bonds (distance) C4'-P energy: -37.586 bonds (distance) P-C4' energy: -44.884 flat angles C4'-P-C4' energy: -44.278 flat angles P-C4'-P energy: -30.397 tors. eta vs tors. theta energy: -54.228 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -495.350518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.350518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.127874 (E_RNA) where: Base-Base interactions energy: -311.198 where: short stacking energy: -142.273 Base-Backbone interact. energy: -0.317 local terms energy: -184.612550 where: bonds (distance) C4'-P energy: -42.693 bonds (distance) P-C4' energy: -43.293 flat angles C4'-P-C4' energy: -48.103 flat angles P-C4'-P energy: -26.139 tors. eta vs tors. theta energy: -24.385 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -473.292844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.292844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.437348 (E_RNA) where: Base-Base interactions energy: -317.107 where: short stacking energy: -133.373 Base-Backbone interact. energy: -0.667 local terms energy: -156.664073 where: bonds (distance) C4'-P energy: -34.585 bonds (distance) P-C4' energy: -41.179 flat angles C4'-P-C4' energy: -34.503 flat angles P-C4'-P energy: -21.056 tors. eta vs tors. theta energy: -25.340 Dist. restrs. and SS energy: 1.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -486.967080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.967080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.432400 (E_RNA) where: Base-Base interactions energy: -313.918 where: short stacking energy: -133.333 Base-Backbone interact. energy: 0.895 local terms energy: -174.409325 where: bonds (distance) C4'-P energy: -40.277 bonds (distance) P-C4' energy: -40.439 flat angles C4'-P-C4' energy: -39.105 flat angles P-C4'-P energy: -18.224 tors. eta vs tors. theta energy: -36.364 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -431.886099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.886099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.203000 (E_RNA) where: Base-Base interactions energy: -264.923 where: short stacking energy: -117.141 Base-Backbone interact. energy: -1.716 local terms energy: -165.564072 where: bonds (distance) C4'-P energy: -43.057 bonds (distance) P-C4' energy: -35.725 flat angles C4'-P-C4' energy: -35.289 flat angles P-C4'-P energy: -29.471 tors. eta vs tors. theta energy: -22.022 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -410.526715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.526715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.302450 (E_RNA) where: Base-Base interactions energy: -234.742 where: short stacking energy: -116.347 Base-Backbone interact. energy: -0.908 local terms energy: -175.652105 where: bonds (distance) C4'-P energy: -31.919 bonds (distance) P-C4' energy: -37.222 flat angles C4'-P-C4' energy: -41.466 flat angles P-C4'-P energy: -24.400 tors. eta vs tors. theta energy: -40.645 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -746.676854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.676854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.126387 (E_RNA) where: Base-Base interactions energy: -500.920 where: short stacking energy: -217.142 Base-Backbone interact. energy: -3.071 local terms energy: -243.135508 where: bonds (distance) C4'-P energy: -44.184 bonds (distance) P-C4' energy: -41.282 flat angles C4'-P-C4' energy: -56.477 flat angles P-C4'-P energy: -31.333 tors. eta vs tors. theta energy: -69.859 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -689.189070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.189070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.450946 (E_RNA) where: Base-Base interactions energy: -458.281 where: short stacking energy: -216.839 Base-Backbone interact. energy: -0.151 local terms energy: -232.018928 where: bonds (distance) C4'-P energy: -42.524 bonds (distance) P-C4' energy: -43.533 flat angles C4'-P-C4' energy: -52.644 flat angles P-C4'-P energy: -30.126 tors. eta vs tors. theta energy: -63.192 Dist. restrs. and SS energy: 1.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -634.276589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.276589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.037200 (E_RNA) where: Base-Base interactions energy: -414.323 where: short stacking energy: -198.528 Base-Backbone interact. energy: 0.471 local terms energy: -221.185836 where: bonds (distance) C4'-P energy: -40.491 bonds (distance) P-C4' energy: -43.838 flat angles C4'-P-C4' energy: -49.453 flat angles P-C4'-P energy: -22.266 tors. eta vs tors. theta energy: -65.138 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -562.855675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.855675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.631170 (E_RNA) where: Base-Base interactions energy: -350.069 where: short stacking energy: -177.987 Base-Backbone interact. energy: -0.855 local terms energy: -212.706666 where: bonds (distance) C4'-P energy: -42.039 bonds (distance) P-C4' energy: -49.402 flat angles C4'-P-C4' energy: -43.640 flat angles P-C4'-P energy: -31.557 tors. eta vs tors. theta energy: -46.068 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -591.970741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.970741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.264874 (E_RNA) where: Base-Base interactions energy: -382.304 where: short stacking energy: -177.485 Base-Backbone interact. energy: -0.408 local terms energy: -209.553143 where: bonds (distance) C4'-P energy: -44.917 bonds (distance) P-C4' energy: -43.438 flat angles C4'-P-C4' energy: -47.445 flat angles P-C4'-P energy: -28.504 tors. eta vs tors. theta energy: -45.249 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -484.774115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.774115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.143545 (E_RNA) where: Base-Base interactions energy: -321.168 where: short stacking energy: -139.237 Base-Backbone interact. energy: 0.026 local terms energy: -165.001294 where: bonds (distance) C4'-P energy: -39.009 bonds (distance) P-C4' energy: -35.410 flat angles C4'-P-C4' energy: -40.914 flat angles P-C4'-P energy: -19.634 tors. eta vs tors. theta energy: -30.034 Dist. restrs. and SS energy: 1.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -531.271968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.271968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.636285 (E_RNA) where: Base-Base interactions energy: -328.630 where: short stacking energy: -167.816 Base-Backbone interact. energy: -1.112 local terms energy: -201.894406 where: bonds (distance) C4'-P energy: -47.272 bonds (distance) P-C4' energy: -41.988 flat angles C4'-P-C4' energy: -44.697 flat angles P-C4'-P energy: -28.659 tors. eta vs tors. theta energy: -39.278 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -454.189695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.189695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.278120 (E_RNA) where: Base-Base interactions energy: -267.084 where: short stacking energy: -127.952 Base-Backbone interact. energy: -0.666 local terms energy: -187.527766 where: bonds (distance) C4'-P energy: -43.537 bonds (distance) P-C4' energy: -41.448 flat angles C4'-P-C4' energy: -41.591 flat angles P-C4'-P energy: -28.861 tors. eta vs tors. theta energy: -32.091 Dist. restrs. and SS energy: 1.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -466.597397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.597397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.857453 (E_RNA) where: Base-Base interactions energy: -285.613 where: short stacking energy: -132.117 Base-Backbone interact. energy: -0.635 local terms energy: -180.609704 where: bonds (distance) C4'-P energy: -39.610 bonds (distance) P-C4' energy: -41.197 flat angles C4'-P-C4' energy: -48.815 flat angles P-C4'-P energy: -25.879 tors. eta vs tors. theta energy: -25.108 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -417.391883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.391883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.542023 (E_RNA) where: Base-Base interactions energy: -267.889 where: short stacking energy: -131.607 Base-Backbone interact. energy: -0.725 local terms energy: -148.927806 where: bonds (distance) C4'-P energy: -35.766 bonds (distance) P-C4' energy: -39.075 flat angles C4'-P-C4' energy: -39.433 flat angles P-C4'-P energy: -6.423 tors. eta vs tors. theta energy: -28.231 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -756.016333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.016333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.355887 (E_RNA) where: Base-Base interactions energy: -524.887 where: short stacking energy: -222.110 Base-Backbone interact. energy: -3.775 local terms energy: -227.694517 where: bonds (distance) C4'-P energy: -45.652 bonds (distance) P-C4' energy: -38.772 flat angles C4'-P-C4' energy: -49.420 flat angles P-C4'-P energy: -28.255 tors. eta vs tors. theta energy: -65.596 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -662.144135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.144135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.500376 (E_RNA) where: Base-Base interactions energy: -431.749 where: short stacking energy: -207.245 Base-Backbone interact. energy: -0.389 local terms energy: -231.362568 where: bonds (distance) C4'-P energy: -41.216 bonds (distance) P-C4' energy: -47.789 flat angles C4'-P-C4' energy: -52.249 flat angles P-C4'-P energy: -29.975 tors. eta vs tors. theta energy: -60.134 Dist. restrs. and SS energy: 1.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -638.660096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.660096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.890440 (E_RNA) where: Base-Base interactions energy: -408.255 where: short stacking energy: -188.057 Base-Backbone interact. energy: -2.233 local terms energy: -229.402572 where: bonds (distance) C4'-P energy: -47.997 bonds (distance) P-C4' energy: -42.440 flat angles C4'-P-C4' energy: -47.769 flat angles P-C4'-P energy: -34.253 tors. eta vs tors. theta energy: -56.944 Dist. restrs. and SS energy: 1.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -587.859280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.859280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.334008 (E_RNA) where: Base-Base interactions energy: -372.975 where: short stacking energy: -170.736 Base-Backbone interact. energy: -0.723 local terms energy: -214.635246 where: bonds (distance) C4'-P energy: -39.693 bonds (distance) P-C4' energy: -51.909 flat angles C4'-P-C4' energy: -50.814 flat angles P-C4'-P energy: -29.599 tors. eta vs tors. theta energy: -42.621 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -544.088352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.088352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.306321 (E_RNA) where: Base-Base interactions energy: -334.157 where: short stacking energy: -157.000 Base-Backbone interact. energy: -0.819 local terms energy: -211.329829 where: bonds (distance) C4'-P energy: -40.876 bonds (distance) P-C4' energy: -48.931 flat angles C4'-P-C4' energy: -48.309 flat angles P-C4'-P energy: -28.906 tors. eta vs tors. theta energy: -44.307 Dist. restrs. and SS energy: 2.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -488.315531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.315531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.349723 (E_RNA) where: Base-Base interactions energy: -308.496 where: short stacking energy: -161.398 Base-Backbone interact. energy: -0.781 local terms energy: -179.073308 where: bonds (distance) C4'-P energy: -40.681 bonds (distance) P-C4' energy: -37.151 flat angles C4'-P-C4' energy: -36.136 flat angles P-C4'-P energy: -32.159 tors. eta vs tors. theta energy: -32.946 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -508.851953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.851953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.552366 (E_RNA) where: Base-Base interactions energy: -318.447 where: short stacking energy: -137.919 Base-Backbone interact. energy: -2.579 local terms energy: -188.526042 where: bonds (distance) C4'-P energy: -37.102 bonds (distance) P-C4' energy: -45.199 flat angles C4'-P-C4' energy: -45.238 flat angles P-C4'-P energy: -27.226 tors. eta vs tors. theta energy: -33.761 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -480.182416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.182416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.603345 (E_RNA) where: Base-Base interactions energy: -292.799 where: short stacking energy: -139.650 Base-Backbone interact. energy: -0.350 local terms energy: -187.453794 where: bonds (distance) C4'-P energy: -39.493 bonds (distance) P-C4' energy: -33.003 flat angles C4'-P-C4' energy: -43.643 flat angles P-C4'-P energy: -27.786 tors. eta vs tors. theta energy: -43.529 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -437.504330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.504330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.177561 (E_RNA) where: Base-Base interactions energy: -283.767 where: short stacking energy: -123.757 Base-Backbone interact. energy: 2.002 local terms energy: -156.412809 where: bonds (distance) C4'-P energy: -39.502 bonds (distance) P-C4' energy: -34.776 flat angles C4'-P-C4' energy: -43.129 flat angles P-C4'-P energy: -17.290 tors. eta vs tors. theta energy: -21.716 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -409.476659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.476659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.941629 (E_RNA) where: Base-Base interactions energy: -236.623 where: short stacking energy: -113.790 Base-Backbone interact. energy: -0.982 local terms energy: -172.337187 where: bonds (distance) C4'-P energy: -40.937 bonds (distance) P-C4' energy: -33.484 flat angles C4'-P-C4' energy: -37.385 flat angles P-C4'-P energy: -40.204 tors. eta vs tors. theta energy: -20.328 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -773.522764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.522764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.938054 (E_RNA) where: Base-Base interactions energy: -530.762 where: short stacking energy: -216.528 Base-Backbone interact. energy: -1.464 local terms energy: -241.711997 where: bonds (distance) C4'-P energy: -42.748 bonds (distance) P-C4' energy: -46.962 flat angles C4'-P-C4' energy: -52.770 flat angles P-C4'-P energy: -36.128 tors. eta vs tors. theta energy: -63.104 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -648.629436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.629436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.235343 (E_RNA) where: Base-Base interactions energy: -419.915 where: short stacking energy: -207.057 Base-Backbone interact. energy: -1.263 local terms energy: -228.057886 where: bonds (distance) C4'-P energy: -42.900 bonds (distance) P-C4' energy: -42.166 flat angles C4'-P-C4' energy: -52.440 flat angles P-C4'-P energy: -29.363 tors. eta vs tors. theta energy: -61.188 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -641.036870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.036870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.911369 (E_RNA) where: Base-Base interactions energy: -406.044 where: short stacking energy: -196.896 Base-Backbone interact. energy: -0.145 local terms energy: -235.722632 where: bonds (distance) C4'-P energy: -48.185 bonds (distance) P-C4' energy: -51.111 flat angles C4'-P-C4' energy: -50.320 flat angles P-C4'-P energy: -32.554 tors. eta vs tors. theta energy: -53.553 Dist. restrs. and SS energy: 0.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -626.713948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.713948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.730531 (E_RNA) where: Base-Base interactions energy: -399.517 where: short stacking energy: -179.496 Base-Backbone interact. energy: 0.306 local terms energy: -227.519746 where: bonds (distance) C4'-P energy: -43.244 bonds (distance) P-C4' energy: -43.351 flat angles C4'-P-C4' energy: -53.655 flat angles P-C4'-P energy: -33.201 tors. eta vs tors. theta energy: -54.069 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -546.367277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.367277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.656947 (E_RNA) where: Base-Base interactions energy: -334.216 where: short stacking energy: -148.791 Base-Backbone interact. energy: -0.187 local terms energy: -212.253394 where: bonds (distance) C4'-P energy: -46.700 bonds (distance) P-C4' energy: -39.499 flat angles C4'-P-C4' energy: -49.990 flat angles P-C4'-P energy: -33.300 tors. eta vs tors. theta energy: -42.764 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -550.697703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.697703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.088584 (E_RNA) where: Base-Base interactions energy: -369.026 where: short stacking energy: -179.960 Base-Backbone interact. energy: -1.393 local terms energy: -181.669428 where: bonds (distance) C4'-P energy: -43.202 bonds (distance) P-C4' energy: -34.092 flat angles C4'-P-C4' energy: -40.417 flat angles P-C4'-P energy: -24.211 tors. eta vs tors. theta energy: -39.748 Dist. restrs. and SS energy: 1.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -507.187623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.187623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.510800 (E_RNA) where: Base-Base interactions energy: -312.531 where: short stacking energy: -149.242 Base-Backbone interact. energy: 1.818 local terms energy: -196.797664 where: bonds (distance) C4'-P energy: -44.968 bonds (distance) P-C4' energy: -49.295 flat angles C4'-P-C4' energy: -35.999 flat angles P-C4'-P energy: -22.283 tors. eta vs tors. theta energy: -44.254 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -436.095716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.095716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.370799 (E_RNA) where: Base-Base interactions energy: -256.703 where: short stacking energy: -123.779 Base-Backbone interact. energy: -0.633 local terms energy: -179.035009 where: bonds (distance) C4'-P energy: -42.055 bonds (distance) P-C4' energy: -35.626 flat angles C4'-P-C4' energy: -41.421 flat angles P-C4'-P energy: -28.395 tors. eta vs tors. theta energy: -31.538 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -452.083513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.083513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.891113 (E_RNA) where: Base-Base interactions energy: -278.622 where: short stacking energy: -137.871 Base-Backbone interact. energy: -1.370 local terms energy: -172.899231 where: bonds (distance) C4'-P energy: -36.433 bonds (distance) P-C4' energy: -41.996 flat angles C4'-P-C4' energy: -35.305 flat angles P-C4'-P energy: -26.446 tors. eta vs tors. theta energy: -32.719 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -418.211541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.211541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.066970 (E_RNA) where: Base-Base interactions energy: -266.048 where: short stacking energy: -115.294 Base-Backbone interact. energy: -0.730 local terms energy: -152.289052 where: bonds (distance) C4'-P energy: -40.896 bonds (distance) P-C4' energy: -47.267 flat angles C4'-P-C4' energy: -22.676 flat angles P-C4'-P energy: -25.281 tors. eta vs tors. theta energy: -16.169 Dist. restrs. and SS energy: 0.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -738.656766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.656766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.114242 (E_RNA) where: Base-Base interactions energy: -500.798 where: short stacking energy: -206.931 Base-Backbone interact. energy: -2.773 local terms energy: -235.542824 where: bonds (distance) C4'-P energy: -35.770 bonds (distance) P-C4' energy: -48.285 flat angles C4'-P-C4' energy: -55.240 flat angles P-C4'-P energy: -38.443 tors. eta vs tors. theta energy: -57.805 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -660.624843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.624843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.866332 (E_RNA) where: Base-Base interactions energy: -424.898 where: short stacking energy: -198.555 Base-Backbone interact. energy: -0.270 local terms energy: -235.698374 where: bonds (distance) C4'-P energy: -44.439 bonds (distance) P-C4' energy: -48.957 flat angles C4'-P-C4' energy: -51.792 flat angles P-C4'-P energy: -29.050 tors. eta vs tors. theta energy: -61.461 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -633.206244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.206244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.971635 (E_RNA) where: Base-Base interactions energy: -403.980 where: short stacking energy: -192.604 Base-Backbone interact. energy: -0.538 local terms energy: -229.453286 where: bonds (distance) C4'-P energy: -44.815 bonds (distance) P-C4' energy: -40.951 flat angles C4'-P-C4' energy: -49.007 flat angles P-C4'-P energy: -34.592 tors. eta vs tors. theta energy: -60.088 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -628.364073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.364073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.600900 (E_RNA) where: Base-Base interactions energy: -408.215 where: short stacking energy: -202.374 Base-Backbone interact. energy: 0.553 local terms energy: -220.939436 where: bonds (distance) C4'-P energy: -47.580 bonds (distance) P-C4' energy: -46.260 flat angles C4'-P-C4' energy: -45.386 flat angles P-C4'-P energy: -28.649 tors. eta vs tors. theta energy: -53.064 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -540.202608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.202608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.799746 (E_RNA) where: Base-Base interactions energy: -331.921 where: short stacking energy: -162.826 Base-Backbone interact. energy: 0.799 local terms energy: -209.677167 where: bonds (distance) C4'-P energy: -44.534 bonds (distance) P-C4' energy: -46.730 flat angles C4'-P-C4' energy: -42.646 flat angles P-C4'-P energy: -31.656 tors. eta vs tors. theta energy: -44.110 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -513.271801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.271801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.965265 (E_RNA) where: Base-Base interactions energy: -328.549 where: short stacking energy: -161.345 Base-Backbone interact. energy: -0.664 local terms energy: -184.752325 where: bonds (distance) C4'-P energy: -36.144 bonds (distance) P-C4' energy: -47.715 flat angles C4'-P-C4' energy: -34.899 flat angles P-C4'-P energy: -22.427 tors. eta vs tors. theta energy: -43.567 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -530.961154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.961154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.783443 (E_RNA) where: Base-Base interactions energy: -340.369 where: short stacking energy: -148.922 Base-Backbone interact. energy: 1.366 local terms energy: -192.779740 where: bonds (distance) C4'-P energy: -45.037 bonds (distance) P-C4' energy: -33.670 flat angles C4'-P-C4' energy: -42.187 flat angles P-C4'-P energy: -34.896 tors. eta vs tors. theta energy: -36.990 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -438.121062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.121062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.993341 (E_RNA) where: Base-Base interactions energy: -258.373 where: short stacking energy: -114.490 Base-Backbone interact. energy: 1.114 local terms energy: -181.734341 where: bonds (distance) C4'-P energy: -47.373 bonds (distance) P-C4' energy: -42.973 flat angles C4'-P-C4' energy: -41.502 flat angles P-C4'-P energy: -25.168 tors. eta vs tors. theta energy: -24.718 Dist. restrs. and SS energy: 0.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -463.103398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.103398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.335531 (E_RNA) where: Base-Base interactions energy: -281.681 where: short stacking energy: -123.351 Base-Backbone interact. energy: 1.560 local terms energy: -184.214223 where: bonds (distance) C4'-P energy: -35.155 bonds (distance) P-C4' energy: -45.232 flat angles C4'-P-C4' energy: -43.226 flat angles P-C4'-P energy: -26.246 tors. eta vs tors. theta energy: -34.355 Dist. restrs. and SS energy: 1.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -405.808867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.808867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.201828 (E_RNA) where: Base-Base interactions energy: -260.680 where: short stacking energy: -121.039 Base-Backbone interact. energy: -1.020 local terms energy: -146.501685 where: bonds (distance) C4'-P energy: -36.472 bonds (distance) P-C4' energy: -36.522 flat angles C4'-P-C4' energy: -34.070 flat angles P-C4'-P energy: -20.197 tors. eta vs tors. theta energy: -19.241 Dist. restrs. and SS energy: 2.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -763.428747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.428747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.570211 (E_RNA) where: Base-Base interactions energy: -511.562 where: short stacking energy: -218.667 Base-Backbone interact. energy: -3.580 local terms energy: -248.428569 where: bonds (distance) C4'-P energy: -50.511 bonds (distance) P-C4' energy: -45.083 flat angles C4'-P-C4' energy: -51.562 flat angles P-C4'-P energy: -28.604 tors. eta vs tors. theta energy: -72.669 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -657.759046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.759046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.983085 (E_RNA) where: Base-Base interactions energy: -431.106 where: short stacking energy: -193.943 Base-Backbone interact. energy: -2.029 local terms energy: -224.848050 where: bonds (distance) C4'-P energy: -45.503 bonds (distance) P-C4' energy: -44.253 flat angles C4'-P-C4' energy: -44.589 flat angles P-C4'-P energy: -36.985 tors. eta vs tors. theta energy: -53.518 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -643.791813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.791813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.098484 (E_RNA) where: Base-Base interactions energy: -419.892 where: short stacking energy: -184.832 Base-Backbone interact. energy: -1.192 local terms energy: -224.014427 where: bonds (distance) C4'-P energy: -40.024 bonds (distance) P-C4' energy: -47.744 flat angles C4'-P-C4' energy: -53.443 flat angles P-C4'-P energy: -33.996 tors. eta vs tors. theta energy: -48.807 Dist. restrs. and SS energy: 1.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -623.843215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.843215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.402018 (E_RNA) where: Base-Base interactions energy: -398.781 where: short stacking energy: -198.692 Base-Backbone interact. energy: -0.251 local terms energy: -225.370220 where: bonds (distance) C4'-P energy: -46.546 bonds (distance) P-C4' energy: -47.467 flat angles C4'-P-C4' energy: -47.902 flat angles P-C4'-P energy: -31.911 tors. eta vs tors. theta energy: -51.545 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -558.450426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.450426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.019579 (E_RNA) where: Base-Base interactions energy: -341.126 where: short stacking energy: -158.945 Base-Backbone interact. energy: -0.131 local terms energy: -217.762002 where: bonds (distance) C4'-P energy: -47.909 bonds (distance) P-C4' energy: -45.859 flat angles C4'-P-C4' energy: -44.565 flat angles P-C4'-P energy: -35.541 tors. eta vs tors. theta energy: -43.888 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -526.793000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.793000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.391270 (E_RNA) where: Base-Base interactions energy: -329.809 where: short stacking energy: -158.189 Base-Backbone interact. energy: -0.895 local terms energy: -196.686635 where: bonds (distance) C4'-P energy: -42.177 bonds (distance) P-C4' energy: -39.521 flat angles C4'-P-C4' energy: -41.014 flat angles P-C4'-P energy: -28.714 tors. eta vs tors. theta energy: -45.260 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -529.637037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.637037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.468773 (E_RNA) where: Base-Base interactions energy: -339.908 where: short stacking energy: -167.741 Base-Backbone interact. energy: -1.138 local terms energy: -189.421850 where: bonds (distance) C4'-P energy: -34.884 bonds (distance) P-C4' energy: -46.516 flat angles C4'-P-C4' energy: -38.268 flat angles P-C4'-P energy: -28.462 tors. eta vs tors. theta energy: -41.291 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -459.367957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.367957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.910139 (E_RNA) where: Base-Base interactions energy: -288.731 where: short stacking energy: -143.747 Base-Backbone interact. energy: -0.907 local terms energy: -170.272573 where: bonds (distance) C4'-P energy: -42.549 bonds (distance) P-C4' energy: -28.978 flat angles C4'-P-C4' energy: -33.292 flat angles P-C4'-P energy: -29.766 tors. eta vs tors. theta energy: -35.688 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -449.828369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.828369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.487667 (E_RNA) where: Base-Base interactions energy: -278.687 where: short stacking energy: -135.981 Base-Backbone interact. energy: 1.056 local terms energy: -172.856530 where: bonds (distance) C4'-P energy: -35.309 bonds (distance) P-C4' energy: -42.111 flat angles C4'-P-C4' energy: -43.934 flat angles P-C4'-P energy: -21.017 tors. eta vs tors. theta energy: -30.486 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -433.259349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.259349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.837627 (E_RNA) where: Base-Base interactions energy: -269.992 where: short stacking energy: -133.532 Base-Backbone interact. energy: -0.491 local terms energy: -163.354177 where: bonds (distance) C4'-P energy: -29.311 bonds (distance) P-C4' energy: -31.995 flat angles C4'-P-C4' energy: -41.668 flat angles P-C4'-P energy: -24.213 tors. eta vs tors. theta energy: -36.168 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -751.056556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.056556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.403835 (E_RNA) where: Base-Base interactions energy: -511.672 where: short stacking energy: -212.991 Base-Backbone interact. energy: -2.915 local terms energy: -236.816492 where: bonds (distance) C4'-P energy: -42.999 bonds (distance) P-C4' energy: -51.584 flat angles C4'-P-C4' energy: -48.977 flat angles P-C4'-P energy: -33.346 tors. eta vs tors. theta energy: -59.910 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -658.994303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.994303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.513014 (E_RNA) where: Base-Base interactions energy: -433.108 where: short stacking energy: -184.310 Base-Backbone interact. energy: -0.750 local terms energy: -225.655741 where: bonds (distance) C4'-P energy: -48.029 bonds (distance) P-C4' energy: -48.408 flat angles C4'-P-C4' energy: -43.387 flat angles P-C4'-P energy: -43.382 tors. eta vs tors. theta energy: -42.450 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -641.550491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.550491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.085391 (E_RNA) where: Base-Base interactions energy: -422.566 where: short stacking energy: -198.239 Base-Backbone interact. energy: -0.592 local terms energy: -218.927495 where: bonds (distance) C4'-P energy: -47.431 bonds (distance) P-C4' energy: -44.760 flat angles C4'-P-C4' energy: -50.356 flat angles P-C4'-P energy: -22.133 tors. eta vs tors. theta energy: -54.248 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -552.760315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.760315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.244307 (E_RNA) where: Base-Base interactions energy: -350.686 where: short stacking energy: -167.523 Base-Backbone interact. energy: -3.056 local terms energy: -201.503226 where: bonds (distance) C4'-P energy: -46.070 bonds (distance) P-C4' energy: -46.257 flat angles C4'-P-C4' energy: -38.827 flat angles P-C4'-P energy: -22.450 tors. eta vs tors. theta energy: -47.900 Dist. restrs. and SS energy: 2.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -567.315157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.315157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.766780 (E_RNA) where: Base-Base interactions energy: -363.190 where: short stacking energy: -153.818 Base-Backbone interact. energy: -0.800 local terms energy: -203.776620 where: bonds (distance) C4'-P energy: -41.419 bonds (distance) P-C4' energy: -46.472 flat angles C4'-P-C4' energy: -42.026 flat angles P-C4'-P energy: -30.453 tors. eta vs tors. theta energy: -43.407 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -596.785370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.785370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.018539 (E_RNA) where: Base-Base interactions energy: -387.986 where: short stacking energy: -176.537 Base-Backbone interact. energy: 0.612 local terms energy: -209.643888 where: bonds (distance) C4'-P energy: -46.208 bonds (distance) P-C4' energy: -45.176 flat angles C4'-P-C4' energy: -40.600 flat angles P-C4'-P energy: -25.569 tors. eta vs tors. theta energy: -52.092 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -509.078031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.078031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.900383 (E_RNA) where: Base-Base interactions energy: -321.574 where: short stacking energy: -142.924 Base-Backbone interact. energy: -0.976 local terms energy: -187.349997 where: bonds (distance) C4'-P energy: -32.388 bonds (distance) P-C4' energy: -45.499 flat angles C4'-P-C4' energy: -42.801 flat angles P-C4'-P energy: -28.086 tors. eta vs tors. theta energy: -38.575 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -465.705032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.705032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.319099 (E_RNA) where: Base-Base interactions energy: -289.981 where: short stacking energy: -135.500 Base-Backbone interact. energy: 0.228 local terms energy: -176.566318 where: bonds (distance) C4'-P energy: -37.047 bonds (distance) P-C4' energy: -40.743 flat angles C4'-P-C4' energy: -43.317 flat angles P-C4'-P energy: -27.472 tors. eta vs tors. theta energy: -27.987 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -425.317313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.317313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.165346 (E_RNA) where: Base-Base interactions energy: -270.543 where: short stacking energy: -117.643 Base-Backbone interact. energy: -0.754 local terms energy: -154.868073 where: bonds (distance) C4'-P energy: -42.015 bonds (distance) P-C4' energy: -33.975 flat angles C4'-P-C4' energy: -39.605 flat angles P-C4'-P energy: -24.724 tors. eta vs tors. theta energy: -14.549 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -430.041808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.041808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.261113 (E_RNA) where: Base-Base interactions energy: -275.411 where: short stacking energy: -146.412 Base-Backbone interact. energy: -0.602 local terms energy: -155.248148 where: bonds (distance) C4'-P energy: -30.530 bonds (distance) P-C4' energy: -33.122 flat angles C4'-P-C4' energy: -36.580 flat angles P-C4'-P energy: -25.528 tors. eta vs tors. theta energy: -29.488 Dist. restrs. and SS energy: 1.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -770.153457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.153457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.382556 (E_RNA) where: Base-Base interactions energy: -529.479 where: short stacking energy: -232.019 Base-Backbone interact. energy: -2.363 local terms energy: -238.540887 where: bonds (distance) C4'-P energy: -47.687 bonds (distance) P-C4' energy: -43.811 flat angles C4'-P-C4' energy: -49.172 flat angles P-C4'-P energy: -34.436 tors. eta vs tors. theta energy: -63.435 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -648.994547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.994547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.607921 (E_RNA) where: Base-Base interactions energy: -422.772 where: short stacking energy: -198.617 Base-Backbone interact. energy: -0.939 local terms energy: -225.897256 where: bonds (distance) C4'-P energy: -33.637 bonds (distance) P-C4' energy: -55.901 flat angles C4'-P-C4' energy: -52.773 flat angles P-C4'-P energy: -33.063 tors. eta vs tors. theta energy: -50.524 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -627.803218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.803218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.792207 (E_RNA) where: Base-Base interactions energy: -416.835 where: short stacking energy: -190.908 Base-Backbone interact. energy: -0.516 local terms energy: -211.441114 where: bonds (distance) C4'-P energy: -40.601 bonds (distance) P-C4' energy: -45.361 flat angles C4'-P-C4' energy: -44.743 flat angles P-C4'-P energy: -27.699 tors. eta vs tors. theta energy: -53.037 Dist. restrs. and SS energy: 0.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -558.557540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.557540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.558555 (E_RNA) where: Base-Base interactions energy: -364.830 where: short stacking energy: -166.621 Base-Backbone interact. energy: -0.320 local terms energy: -194.407725 where: bonds (distance) C4'-P energy: -47.401 bonds (distance) P-C4' energy: -48.466 flat angles C4'-P-C4' energy: -40.360 flat angles P-C4'-P energy: -23.787 tors. eta vs tors. theta energy: -34.394 Dist. restrs. and SS energy: 1.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -593.808135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.808135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.415648 (E_RNA) where: Base-Base interactions energy: -383.365 where: short stacking energy: -178.360 Base-Backbone interact. energy: -1.455 local terms energy: -209.595203 where: bonds (distance) C4'-P energy: -40.471 bonds (distance) P-C4' energy: -42.994 flat angles C4'-P-C4' energy: -45.100 flat angles P-C4'-P energy: -30.703 tors. eta vs tors. theta energy: -50.327 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -561.058658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.058658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.278780 (E_RNA) where: Base-Base interactions energy: -352.272 where: short stacking energy: -165.656 Base-Backbone interact. energy: -1.223 local terms energy: -208.784712 where: bonds (distance) C4'-P energy: -38.678 bonds (distance) P-C4' energy: -35.950 flat angles C4'-P-C4' energy: -50.813 flat angles P-C4'-P energy: -33.328 tors. eta vs tors. theta energy: -50.015 Dist. restrs. and SS energy: 1.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -472.905351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.905351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.343511 (E_RNA) where: Base-Base interactions energy: -286.173 where: short stacking energy: -147.826 Base-Backbone interact. energy: 1.378 local terms energy: -188.548712 where: bonds (distance) C4'-P energy: -32.315 bonds (distance) P-C4' energy: -36.277 flat angles C4'-P-C4' energy: -53.087 flat angles P-C4'-P energy: -29.518 tors. eta vs tors. theta energy: -37.352 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -468.002721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.002721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.396312 (E_RNA) where: Base-Base interactions energy: -291.157 where: short stacking energy: -135.291 Base-Backbone interact. energy: -0.279 local terms energy: -176.960366 where: bonds (distance) C4'-P energy: -40.161 bonds (distance) P-C4' energy: -33.375 flat angles C4'-P-C4' energy: -45.129 flat angles P-C4'-P energy: -24.388 tors. eta vs tors. theta energy: -33.908 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -435.408854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.408854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.991891 (E_RNA) where: Base-Base interactions energy: -261.962 where: short stacking energy: -128.172 Base-Backbone interact. energy: 2.317 local terms energy: -176.346887 where: bonds (distance) C4'-P energy: -36.640 bonds (distance) P-C4' energy: -40.087 flat angles C4'-P-C4' energy: -41.315 flat angles P-C4'-P energy: -29.836 tors. eta vs tors. theta energy: -28.469 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -432.053677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.053677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.789704 (E_RNA) where: Base-Base interactions energy: -258.010 where: short stacking energy: -123.666 Base-Backbone interact. energy: 0.402 local terms energy: -176.181883 where: bonds (distance) C4'-P energy: -36.773 bonds (distance) P-C4' energy: -45.472 flat angles C4'-P-C4' energy: -43.541 flat angles P-C4'-P energy: -24.746 tors. eta vs tors. theta energy: -25.650 Dist. restrs. and SS energy: 1.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -759.060061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.060061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.706879 (E_RNA) where: Base-Base interactions energy: -518.439 where: short stacking energy: -215.630 Base-Backbone interact. energy: -2.432 local terms energy: -238.835457 where: bonds (distance) C4'-P energy: -43.660 bonds (distance) P-C4' energy: -52.990 flat angles C4'-P-C4' energy: -52.524 flat angles P-C4'-P energy: -32.915 tors. eta vs tors. theta energy: -56.746 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -687.921950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.921950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.577155 (E_RNA) where: Base-Base interactions energy: -451.118 where: short stacking energy: -218.024 Base-Backbone interact. energy: -0.996 local terms energy: -236.462910 where: bonds (distance) C4'-P energy: -46.423 bonds (distance) P-C4' energy: -47.392 flat angles C4'-P-C4' energy: -53.095 flat angles P-C4'-P energy: -24.884 tors. eta vs tors. theta energy: -64.668 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -657.896793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.896793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.703545 (E_RNA) where: Base-Base interactions energy: -419.110 where: short stacking energy: -191.273 Base-Backbone interact. energy: -0.654 local terms energy: -238.939286 where: bonds (distance) C4'-P energy: -44.004 bonds (distance) P-C4' energy: -40.775 flat angles C4'-P-C4' energy: -55.918 flat angles P-C4'-P energy: -40.697 tors. eta vs tors. theta energy: -57.545 Dist. restrs. and SS energy: 0.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -602.012694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.012694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.349495 (E_RNA) where: Base-Base interactions energy: -384.395 where: short stacking energy: -185.937 Base-Backbone interact. energy: 0.153 local terms energy: -218.107706 where: bonds (distance) C4'-P energy: -39.582 bonds (distance) P-C4' energy: -44.000 flat angles C4'-P-C4' energy: -48.991 flat angles P-C4'-P energy: -36.326 tors. eta vs tors. theta energy: -49.209 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -549.305649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.305649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.445979 (E_RNA) where: Base-Base interactions energy: -353.833 where: short stacking energy: -157.859 Base-Backbone interact. energy: -1.441 local terms energy: -194.172553 where: bonds (distance) C4'-P energy: -33.682 bonds (distance) P-C4' energy: -42.115 flat angles C4'-P-C4' energy: -44.197 flat angles P-C4'-P energy: -33.159 tors. eta vs tors. theta energy: -41.020 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -551.572406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.572406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.451230 (E_RNA) where: Base-Base interactions energy: -361.752 where: short stacking energy: -156.709 Base-Backbone interact. energy: 0.950 local terms energy: -192.648778 where: bonds (distance) C4'-P energy: -50.316 bonds (distance) P-C4' energy: -22.618 flat angles C4'-P-C4' energy: -49.092 flat angles P-C4'-P energy: -33.795 tors. eta vs tors. theta energy: -36.827 Dist. restrs. and SS energy: 1.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -461.202030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.202030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.231176 (E_RNA) where: Base-Base interactions energy: -304.372 where: short stacking energy: -135.226 Base-Backbone interact. energy: -0.002 local terms energy: -156.857047 where: bonds (distance) C4'-P energy: -34.607 bonds (distance) P-C4' energy: -38.031 flat angles C4'-P-C4' energy: -39.800 flat angles P-C4'-P energy: -17.600 tors. eta vs tors. theta energy: -26.819 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -459.639238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.639238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.527990 (E_RNA) where: Base-Base interactions energy: -281.783 where: short stacking energy: -138.111 Base-Backbone interact. energy: -0.393 local terms energy: -178.351984 where: bonds (distance) C4'-P energy: -40.119 bonds (distance) P-C4' energy: -34.939 flat angles C4'-P-C4' energy: -43.735 flat angles P-C4'-P energy: -21.660 tors. eta vs tors. theta energy: -37.898 Dist. restrs. and SS energy: 0.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -450.040676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.040676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.558502 (E_RNA) where: Base-Base interactions energy: -280.587 where: short stacking energy: -131.057 Base-Backbone interact. energy: -0.675 local terms energy: -169.296368 where: bonds (distance) C4'-P energy: -36.486 bonds (distance) P-C4' energy: -37.575 flat angles C4'-P-C4' energy: -37.760 flat angles P-C4'-P energy: -20.173 tors. eta vs tors. theta energy: -37.303 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -423.886827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.886827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.699273 (E_RNA) where: Base-Base interactions energy: -263.756 where: short stacking energy: -121.462 Base-Backbone interact. energy: -1.447 local terms energy: -159.496956 where: bonds (distance) C4'-P energy: -36.323 bonds (distance) P-C4' energy: -41.800 flat angles C4'-P-C4' energy: -36.002 flat angles P-C4'-P energy: -22.328 tors. eta vs tors. theta energy: -23.044 Dist. restrs. and SS energy: 0.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -777.671882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.671882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.002488 (E_RNA) where: Base-Base interactions energy: -512.390 where: short stacking energy: -213.732 Base-Backbone interact. energy: -1.065 local terms energy: -265.547013 where: bonds (distance) C4'-P energy: -52.284 bonds (distance) P-C4' energy: -49.619 flat angles C4'-P-C4' energy: -57.830 flat angles P-C4'-P energy: -41.882 tors. eta vs tors. theta energy: -63.932 Dist. restrs. and SS energy: 1.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -664.365085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.365085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.904046 (E_RNA) where: Base-Base interactions energy: -427.017 where: short stacking energy: -204.794 Base-Backbone interact. energy: -2.413 local terms energy: -235.474743 where: bonds (distance) C4'-P energy: -49.295 bonds (distance) P-C4' energy: -49.894 flat angles C4'-P-C4' energy: -45.609 flat angles P-C4'-P energy: -34.812 tors. eta vs tors. theta energy: -55.864 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -675.643128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.643128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.957756 (E_RNA) where: Base-Base interactions energy: -439.210 where: short stacking energy: -223.617 Base-Backbone interact. energy: -1.014 local terms energy: -235.733726 where: bonds (distance) C4'-P energy: -36.981 bonds (distance) P-C4' energy: -46.956 flat angles C4'-P-C4' energy: -57.951 flat angles P-C4'-P energy: -30.543 tors. eta vs tors. theta energy: -63.303 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -630.914350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.914350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.998897 (E_RNA) where: Base-Base interactions energy: -413.469 where: short stacking energy: -179.529 Base-Backbone interact. energy: -1.409 local terms energy: -216.120487 where: bonds (distance) C4'-P energy: -31.845 bonds (distance) P-C4' energy: -48.535 flat angles C4'-P-C4' energy: -51.131 flat angles P-C4'-P energy: -31.201 tors. eta vs tors. theta energy: -53.410 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -525.983818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.983818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.984806 (E_RNA) where: Base-Base interactions energy: -324.612 where: short stacking energy: -153.232 Base-Backbone interact. energy: -0.966 local terms energy: -202.406079 where: bonds (distance) C4'-P energy: -38.968 bonds (distance) P-C4' energy: -51.059 flat angles C4'-P-C4' energy: -47.929 flat angles P-C4'-P energy: -28.647 tors. eta vs tors. theta energy: -35.802 Dist. restrs. and SS energy: 2.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -555.964835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.964835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.743575 (E_RNA) where: Base-Base interactions energy: -367.569 where: short stacking energy: -191.573 Base-Backbone interact. energy: -0.696 local terms energy: -188.478193 where: bonds (distance) C4'-P energy: -31.915 bonds (distance) P-C4' energy: -35.990 flat angles C4'-P-C4' energy: -43.435 flat angles P-C4'-P energy: -26.031 tors. eta vs tors. theta energy: -51.108 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -476.594209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.594209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.864565 (E_RNA) where: Base-Base interactions energy: -290.116 where: short stacking energy: -148.787 Base-Backbone interact. energy: -0.805 local terms energy: -186.943330 where: bonds (distance) C4'-P energy: -35.697 bonds (distance) P-C4' energy: -36.319 flat angles C4'-P-C4' energy: -48.491 flat angles P-C4'-P energy: -35.712 tors. eta vs tors. theta energy: -30.725 Dist. restrs. and SS energy: 1.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -470.467746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.467746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.582088 (E_RNA) where: Base-Base interactions energy: -308.812 where: short stacking energy: -152.566 Base-Backbone interact. energy: 1.941 local terms energy: -163.711402 where: bonds (distance) C4'-P energy: -35.759 bonds (distance) P-C4' energy: -28.800 flat angles C4'-P-C4' energy: -39.624 flat angles P-C4'-P energy: -27.051 tors. eta vs tors. theta energy: -32.478 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -461.701591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.701591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.207915 (E_RNA) where: Base-Base interactions energy: -287.441 where: short stacking energy: -139.315 Base-Backbone interact. energy: -1.404 local terms energy: -173.362758 where: bonds (distance) C4'-P energy: -31.810 bonds (distance) P-C4' energy: -40.849 flat angles C4'-P-C4' energy: -47.907 flat angles P-C4'-P energy: -21.922 tors. eta vs tors. theta energy: -30.875 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -421.630788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.630788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.858502 (E_RNA) where: Base-Base interactions energy: -260.532 where: short stacking energy: -126.442 Base-Backbone interact. energy: -0.768 local terms energy: -160.558075 where: bonds (distance) C4'-P energy: -41.550 bonds (distance) P-C4' energy: -35.892 flat angles C4'-P-C4' energy: -38.612 flat angles P-C4'-P energy: -22.515 tors. eta vs tors. theta energy: -21.988 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -743.027960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.027960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.223800 (E_RNA) where: Base-Base interactions energy: -516.601 where: short stacking energy: -209.680 Base-Backbone interact. energy: -2.392 local terms energy: -224.230288 where: bonds (distance) C4'-P energy: -43.371 bonds (distance) P-C4' energy: -41.441 flat angles C4'-P-C4' energy: -48.922 flat angles P-C4'-P energy: -32.756 tors. eta vs tors. theta energy: -57.739 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -669.223887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.223887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.391376 (E_RNA) where: Base-Base interactions energy: -443.832 where: short stacking energy: -207.881 Base-Backbone interact. energy: 0.736 local terms energy: -226.295248 where: bonds (distance) C4'-P energy: -38.077 bonds (distance) P-C4' energy: -45.034 flat angles C4'-P-C4' energy: -49.429 flat angles P-C4'-P energy: -37.704 tors. eta vs tors. theta energy: -56.052 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -647.609750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.609750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.828408 (E_RNA) where: Base-Base interactions energy: -424.123 where: short stacking energy: -197.532 Base-Backbone interact. energy: -2.777 local terms energy: -220.928400 where: bonds (distance) C4'-P energy: -44.241 bonds (distance) P-C4' energy: -45.103 flat angles C4'-P-C4' energy: -39.622 flat angles P-C4'-P energy: -32.061 tors. eta vs tors. theta energy: -59.900 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -638.745909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.745909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.656032 (E_RNA) where: Base-Base interactions energy: -412.453 where: short stacking energy: -176.735 Base-Backbone interact. energy: 0.460 local terms energy: -228.663186 where: bonds (distance) C4'-P energy: -47.938 bonds (distance) P-C4' energy: -49.523 flat angles C4'-P-C4' energy: -44.594 flat angles P-C4'-P energy: -31.668 tors. eta vs tors. theta energy: -54.940 Dist. restrs. and SS energy: 1.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -525.945198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.945198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.540419 (E_RNA) where: Base-Base interactions energy: -335.961 where: short stacking energy: -155.753 Base-Backbone interact. energy: 2.472 local terms energy: -193.051428 where: bonds (distance) C4'-P energy: -46.796 bonds (distance) P-C4' energy: -41.583 flat angles C4'-P-C4' energy: -40.617 flat angles P-C4'-P energy: -26.144 tors. eta vs tors. theta energy: -37.911 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -544.918399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.918399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.970017 (E_RNA) where: Base-Base interactions energy: -349.936 where: short stacking energy: -164.554 Base-Backbone interact. energy: -0.710 local terms energy: -195.324736 where: bonds (distance) C4'-P energy: -36.917 bonds (distance) P-C4' energy: -47.615 flat angles C4'-P-C4' energy: -43.928 flat angles P-C4'-P energy: -27.101 tors. eta vs tors. theta energy: -39.764 Dist. restrs. and SS energy: 1.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -468.909812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.909812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.519779 (E_RNA) where: Base-Base interactions energy: -283.776 where: short stacking energy: -122.460 Base-Backbone interact. energy: 1.535 local terms energy: -187.278865 where: bonds (distance) C4'-P energy: -40.821 bonds (distance) P-C4' energy: -48.408 flat angles C4'-P-C4' energy: -33.723 flat angles P-C4'-P energy: -34.808 tors. eta vs tors. theta energy: -29.520 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -462.562438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.562438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.511521 (E_RNA) where: Base-Base interactions energy: -280.227 where: short stacking energy: -133.375 Base-Backbone interact. energy: 1.022 local terms energy: -184.306724 where: bonds (distance) C4'-P energy: -39.944 bonds (distance) P-C4' energy: -36.335 flat angles C4'-P-C4' energy: -41.082 flat angles P-C4'-P energy: -39.975 tors. eta vs tors. theta energy: -26.971 Dist. restrs. and SS energy: 0.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -438.797076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.797076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.488359 (E_RNA) where: Base-Base interactions energy: -265.239 where: short stacking energy: -125.298 Base-Backbone interact. energy: -1.042 local terms energy: -173.206934 where: bonds (distance) C4'-P energy: -30.977 bonds (distance) P-C4' energy: -43.893 flat angles C4'-P-C4' energy: -41.594 flat angles P-C4'-P energy: -32.589 tors. eta vs tors. theta energy: -24.153 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -414.751283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.751283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.341084 (E_RNA) where: Base-Base interactions energy: -256.976 where: short stacking energy: -121.580 Base-Backbone interact. energy: 0.520 local terms energy: -158.884719 where: bonds (distance) C4'-P energy: -32.340 bonds (distance) P-C4' energy: -45.386 flat angles C4'-P-C4' energy: -36.740 flat angles P-C4'-P energy: -18.842 tors. eta vs tors. theta energy: -25.577 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -755.394782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.394782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.765372 (E_RNA) where: Base-Base interactions energy: -499.170 where: short stacking energy: -217.891 Base-Backbone interact. energy: -2.675 local terms energy: -253.919633 where: bonds (distance) C4'-P energy: -51.416 bonds (distance) P-C4' energy: -55.944 flat angles C4'-P-C4' energy: -51.876 flat angles P-C4'-P energy: -33.215 tors. eta vs tors. theta energy: -61.470 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -662.072484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.072484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.571062 (E_RNA) where: Base-Base interactions energy: -424.955 where: short stacking energy: -209.814 Base-Backbone interact. energy: -0.467 local terms energy: -237.149885 where: bonds (distance) C4'-P energy: -43.679 bonds (distance) P-C4' energy: -51.743 flat angles C4'-P-C4' energy: -43.610 flat angles P-C4'-P energy: -31.834 tors. eta vs tors. theta energy: -66.283 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -627.089105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.089105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.190213 (E_RNA) where: Base-Base interactions energy: -410.903 where: short stacking energy: -192.854 Base-Backbone interact. energy: -0.654 local terms energy: -216.633828 where: bonds (distance) C4'-P energy: -40.268 bonds (distance) P-C4' energy: -43.927 flat angles C4'-P-C4' energy: -48.399 flat angles P-C4'-P energy: -30.322 tors. eta vs tors. theta energy: -53.718 Dist. restrs. and SS energy: 1.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -608.589530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.589530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.106771 (E_RNA) where: Base-Base interactions energy: -411.576 where: short stacking energy: -169.737 Base-Backbone interact. energy: -2.803 local terms energy: -194.727877 where: bonds (distance) C4'-P energy: -44.265 bonds (distance) P-C4' energy: -38.641 flat angles C4'-P-C4' energy: -41.132 flat angles P-C4'-P energy: -26.818 tors. eta vs tors. theta energy: -43.872 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -544.022622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.022622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.451480 (E_RNA) where: Base-Base interactions energy: -336.354 where: short stacking energy: -172.699 Base-Backbone interact. energy: -1.252 local terms energy: -206.845737 where: bonds (distance) C4'-P energy: -44.956 bonds (distance) P-C4' energy: -48.988 flat angles C4'-P-C4' energy: -44.180 flat angles P-C4'-P energy: -26.467 tors. eta vs tors. theta energy: -42.256 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -574.666894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.666894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.003472 (E_RNA) where: Base-Base interactions energy: -365.873 where: short stacking energy: -169.566 Base-Backbone interact. energy: -1.125 local terms energy: -208.005257 where: bonds (distance) C4'-P energy: -43.766 bonds (distance) P-C4' energy: -41.881 flat angles C4'-P-C4' energy: -45.077 flat angles P-C4'-P energy: -28.553 tors. eta vs tors. theta energy: -48.728 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -492.190534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.190534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.788098 (E_RNA) where: Base-Base interactions energy: -309.758 where: short stacking energy: -160.061 Base-Backbone interact. energy: -0.318 local terms energy: -182.711795 where: bonds (distance) C4'-P energy: -39.353 bonds (distance) P-C4' energy: -32.084 flat angles C4'-P-C4' energy: -42.496 flat angles P-C4'-P energy: -26.220 tors. eta vs tors. theta energy: -42.558 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -478.628345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.628345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.234025 (E_RNA) where: Base-Base interactions energy: -291.850 where: short stacking energy: -140.862 Base-Backbone interact. energy: -1.081 local terms energy: -188.302968 where: bonds (distance) C4'-P energy: -39.898 bonds (distance) P-C4' energy: -43.844 flat angles C4'-P-C4' energy: -42.352 flat angles P-C4'-P energy: -30.269 tors. eta vs tors. theta energy: -31.940 Dist. restrs. and SS energy: 2.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -433.619372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.619372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.336605 (E_RNA) where: Base-Base interactions energy: -280.044 where: short stacking energy: -130.954 Base-Backbone interact. energy: -0.229 local terms energy: -155.064001 where: bonds (distance) C4'-P energy: -29.965 bonds (distance) P-C4' energy: -46.186 flat angles C4'-P-C4' energy: -36.468 flat angles P-C4'-P energy: -15.585 tors. eta vs tors. theta energy: -26.860 Dist. restrs. and SS energy: 1.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -406.284239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.284239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.702047 (E_RNA) where: Base-Base interactions energy: -251.029 where: short stacking energy: -114.273 Base-Backbone interact. energy: -0.698 local terms energy: -154.974570 where: bonds (distance) C4'-P energy: -25.275 bonds (distance) P-C4' energy: -46.088 flat angles C4'-P-C4' energy: -35.190 flat angles P-C4'-P energy: -24.670 tors. eta vs tors. theta energy: -23.751 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -755.345087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.345087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.917145 (E_RNA) where: Base-Base interactions energy: -511.736 where: short stacking energy: -244.335 Base-Backbone interact. energy: -3.090 local terms energy: -241.091539 where: bonds (distance) C4'-P energy: -40.931 bonds (distance) P-C4' energy: -46.821 flat angles C4'-P-C4' energy: -51.604 flat angles P-C4'-P energy: -39.018 tors. eta vs tors. theta energy: -62.718 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -652.947986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.947986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.480150 (E_RNA) where: Base-Base interactions energy: -414.701 where: short stacking energy: -190.079 Base-Backbone interact. energy: 0.391 local terms energy: -239.170227 where: bonds (distance) C4'-P energy: -50.892 bonds (distance) P-C4' energy: -52.057 flat angles C4'-P-C4' energy: -51.040 flat angles P-C4'-P energy: -27.634 tors. eta vs tors. theta energy: -57.548 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -623.326160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.326160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.638346 (E_RNA) where: Base-Base interactions energy: -404.333 where: short stacking energy: -177.811 Base-Backbone interact. energy: -1.484 local terms energy: -217.821289 where: bonds (distance) C4'-P energy: -37.627 bonds (distance) P-C4' energy: -39.619 flat angles C4'-P-C4' energy: -46.709 flat angles P-C4'-P energy: -40.651 tors. eta vs tors. theta energy: -53.215 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -628.774687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.774687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.947229 (E_RNA) where: Base-Base interactions energy: -417.216 where: short stacking energy: -194.105 Base-Backbone interact. energy: -0.109 local terms energy: -211.622977 where: bonds (distance) C4'-P energy: -40.882 bonds (distance) P-C4' energy: -35.534 flat angles C4'-P-C4' energy: -50.572 flat angles P-C4'-P energy: -33.024 tors. eta vs tors. theta energy: -51.611 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -543.924689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.924689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.594599 (E_RNA) where: Base-Base interactions energy: -347.989 where: short stacking energy: -159.921 Base-Backbone interact. energy: -0.401 local terms energy: -196.204758 where: bonds (distance) C4'-P energy: -39.196 bonds (distance) P-C4' energy: -47.148 flat angles C4'-P-C4' energy: -39.578 flat angles P-C4'-P energy: -29.316 tors. eta vs tors. theta energy: -40.966 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -561.296633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.296633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.475514 (E_RNA) where: Base-Base interactions energy: -366.706 where: short stacking energy: -178.803 Base-Backbone interact. energy: -0.528 local terms energy: -194.241956 where: bonds (distance) C4'-P energy: -41.044 bonds (distance) P-C4' energy: -42.726 flat angles C4'-P-C4' energy: -39.431 flat angles P-C4'-P energy: -25.177 tors. eta vs tors. theta energy: -45.864 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -479.143952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.143952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.474364 (E_RNA) where: Base-Base interactions energy: -296.560 where: short stacking energy: -148.895 Base-Backbone interact. energy: -0.265 local terms energy: -183.649162 where: bonds (distance) C4'-P energy: -35.872 bonds (distance) P-C4' energy: -53.908 flat angles C4'-P-C4' energy: -36.133 flat angles P-C4'-P energy: -13.646 tors. eta vs tors. theta energy: -44.090 Dist. restrs. and SS energy: 1.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -452.041431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.041431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.041423 (E_RNA) where: Base-Base interactions energy: -281.457 where: short stacking energy: -127.525 Base-Backbone interact. energy: 1.451 local terms energy: -173.035309 where: bonds (distance) C4'-P energy: -41.094 bonds (distance) P-C4' energy: -38.305 flat angles C4'-P-C4' energy: -41.802 flat angles P-C4'-P energy: -19.482 tors. eta vs tors. theta energy: -32.353 Dist. restrs. and SS energy: 1.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -421.929696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.929696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.136362 (E_RNA) where: Base-Base interactions energy: -265.341 where: short stacking energy: -118.173 Base-Backbone interact. energy: -2.112 local terms energy: -154.682945 where: bonds (distance) C4'-P energy: -35.852 bonds (distance) P-C4' energy: -36.616 flat angles C4'-P-C4' energy: -39.578 flat angles P-C4'-P energy: -21.651 tors. eta vs tors. theta energy: -20.986 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -416.594245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.594245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.675534 (E_RNA) where: Base-Base interactions energy: -244.371 where: short stacking energy: -121.686 Base-Backbone interact. energy: -1.121 local terms energy: -171.183922 where: bonds (distance) C4'-P energy: -45.915 bonds (distance) P-C4' energy: -43.408 flat angles C4'-P-C4' energy: -32.443 flat angles P-C4'-P energy: -25.569 tors. eta vs tors. theta energy: -23.848 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -759.747081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.747081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.780500 (E_RNA) where: Base-Base interactions energy: -521.753 where: short stacking energy: -240.601 Base-Backbone interact. energy: -2.919 local terms energy: -235.108568 where: bonds (distance) C4'-P energy: -40.999 bonds (distance) P-C4' energy: -46.487 flat angles C4'-P-C4' energy: -53.324 flat angles P-C4'-P energy: -27.019 tors. eta vs tors. theta energy: -67.279 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -681.224082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.224082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.330369 (E_RNA) where: Base-Base interactions energy: -435.462 where: short stacking energy: -212.346 Base-Backbone interact. energy: -0.733 local terms energy: -245.134659 where: bonds (distance) C4'-P energy: -48.435 bonds (distance) P-C4' energy: -37.780 flat angles C4'-P-C4' energy: -52.279 flat angles P-C4'-P energy: -39.738 tors. eta vs tors. theta energy: -66.902 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -627.899223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.899223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.498986 (E_RNA) where: Base-Base interactions energy: -419.528 where: short stacking energy: -194.125 Base-Backbone interact. energy: 3.154 local terms energy: -212.125011 where: bonds (distance) C4'-P energy: -38.735 bonds (distance) P-C4' energy: -40.377 flat angles C4'-P-C4' energy: -45.153 flat angles P-C4'-P energy: -34.220 tors. eta vs tors. theta energy: -53.640 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -597.487541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.487541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.579317 (E_RNA) where: Base-Base interactions energy: -389.273 where: short stacking energy: -176.206 Base-Backbone interact. energy: -1.363 local terms energy: -208.943377 where: bonds (distance) C4'-P energy: -43.409 bonds (distance) P-C4' energy: -37.758 flat angles C4'-P-C4' energy: -53.576 flat angles P-C4'-P energy: -29.085 tors. eta vs tors. theta energy: -45.115 Dist. restrs. and SS energy: 2.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -587.396732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.396732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.818392 (E_RNA) where: Base-Base interactions energy: -375.048 where: short stacking energy: -180.449 Base-Backbone interact. energy: -1.070 local terms energy: -211.699838 where: bonds (distance) C4'-P energy: -40.758 bonds (distance) P-C4' energy: -42.388 flat angles C4'-P-C4' energy: -40.583 flat angles P-C4'-P energy: -30.939 tors. eta vs tors. theta energy: -57.032 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -543.183203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.183203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.019559 (E_RNA) where: Base-Base interactions energy: -330.375 where: short stacking energy: -158.906 Base-Backbone interact. energy: -0.270 local terms energy: -214.374404 where: bonds (distance) C4'-P energy: -44.225 bonds (distance) P-C4' energy: -42.636 flat angles C4'-P-C4' energy: -42.899 flat angles P-C4'-P energy: -35.680 tors. eta vs tors. theta energy: -48.934 Dist. restrs. and SS energy: 1.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -467.324646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.324646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.805828 (E_RNA) where: Base-Base interactions energy: -288.811 where: short stacking energy: -122.000 Base-Backbone interact. energy: -0.480 local terms energy: -178.514672 where: bonds (distance) C4'-P energy: -45.087 bonds (distance) P-C4' energy: -43.251 flat angles C4'-P-C4' energy: -45.803 flat angles P-C4'-P energy: -20.623 tors. eta vs tors. theta energy: -23.751 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -472.103591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.103591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.520489 (E_RNA) where: Base-Base interactions energy: -309.167 where: short stacking energy: -130.027 Base-Backbone interact. energy: -0.903 local terms energy: -163.450258 where: bonds (distance) C4'-P energy: -26.093 bonds (distance) P-C4' energy: -47.982 flat angles C4'-P-C4' energy: -43.054 flat angles P-C4'-P energy: -17.706 tors. eta vs tors. theta energy: -28.615 Dist. restrs. and SS energy: 1.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -432.801771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.801771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.258901 (E_RNA) where: Base-Base interactions energy: -273.862 where: short stacking energy: -122.381 Base-Backbone interact. energy: -0.294 local terms energy: -159.102932 where: bonds (distance) C4'-P energy: -35.913 bonds (distance) P-C4' energy: -44.803 flat angles C4'-P-C4' energy: -42.784 flat angles P-C4'-P energy: -20.449 tors. eta vs tors. theta energy: -15.155 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -428.126819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.126819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.188267 (E_RNA) where: Base-Base interactions energy: -269.894 where: short stacking energy: -121.708 Base-Backbone interact. energy: -0.930 local terms energy: -157.363547 where: bonds (distance) C4'-P energy: -38.175 bonds (distance) P-C4' energy: -45.499 flat angles C4'-P-C4' energy: -37.934 flat angles P-C4'-P energy: -11.789 tors. eta vs tors. theta energy: -23.966 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -755.035880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.035880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.310833 (E_RNA) where: Base-Base interactions energy: -506.913 where: short stacking energy: -216.136 Base-Backbone interact. energy: -2.279 local terms energy: -246.118492 where: bonds (distance) C4'-P energy: -46.525 bonds (distance) P-C4' energy: -44.557 flat angles C4'-P-C4' energy: -50.336 flat angles P-C4'-P energy: -41.979 tors. eta vs tors. theta energy: -62.722 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -680.712003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.712003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.843445 (E_RNA) where: Base-Base interactions energy: -442.749 where: short stacking energy: -205.422 Base-Backbone interact. energy: -0.579 local terms energy: -237.515597 where: bonds (distance) C4'-P energy: -45.966 bonds (distance) P-C4' energy: -44.764 flat angles C4'-P-C4' energy: -46.736 flat angles P-C4'-P energy: -32.127 tors. eta vs tors. theta energy: -67.922 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -623.561637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.561637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.023924 (E_RNA) where: Base-Base interactions energy: -398.500 where: short stacking energy: -181.511 Base-Backbone interact. energy: -2.283 local terms energy: -224.240925 where: bonds (distance) C4'-P energy: -41.327 bonds (distance) P-C4' energy: -44.046 flat angles C4'-P-C4' energy: -52.935 flat angles P-C4'-P energy: -30.894 tors. eta vs tors. theta energy: -55.038 Dist. restrs. and SS energy: 1.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -606.811939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.811939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.667238 (E_RNA) where: Base-Base interactions energy: -383.991 where: short stacking energy: -189.320 Base-Backbone interact. energy: -1.462 local terms energy: -222.214261 where: bonds (distance) C4'-P energy: -49.399 bonds (distance) P-C4' energy: -42.247 flat angles C4'-P-C4' energy: -48.190 flat angles P-C4'-P energy: -26.904 tors. eta vs tors. theta energy: -55.474 Dist. restrs. and SS energy: 0.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -591.273926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.273926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.514010 (E_RNA) where: Base-Base interactions energy: -383.409 where: short stacking energy: -168.183 Base-Backbone interact. energy: -1.298 local terms energy: -206.806933 where: bonds (distance) C4'-P energy: -41.700 bonds (distance) P-C4' energy: -45.054 flat angles C4'-P-C4' energy: -48.308 flat angles P-C4'-P energy: -26.262 tors. eta vs tors. theta energy: -45.483 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -528.601868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.601868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.281712 (E_RNA) where: Base-Base interactions energy: -342.955 where: short stacking energy: -167.669 Base-Backbone interact. energy: -0.487 local terms energy: -185.839268 where: bonds (distance) C4'-P energy: -35.472 bonds (distance) P-C4' energy: -36.963 flat angles C4'-P-C4' energy: -37.342 flat angles P-C4'-P energy: -26.072 tors. eta vs tors. theta energy: -49.990 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -476.217838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.217838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.561286 (E_RNA) where: Base-Base interactions energy: -301.631 where: short stacking energy: -147.741 Base-Backbone interact. energy: -1.270 local terms energy: -173.660554 where: bonds (distance) C4'-P energy: -34.403 bonds (distance) P-C4' energy: -39.598 flat angles C4'-P-C4' energy: -43.253 flat angles P-C4'-P energy: -27.764 tors. eta vs tors. theta energy: -28.643 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -475.302782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.302782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.333075 (E_RNA) where: Base-Base interactions energy: -296.302 where: short stacking energy: -147.700 Base-Backbone interact. energy: -1.830 local terms energy: -177.200928 where: bonds (distance) C4'-P energy: -41.292 bonds (distance) P-C4' energy: -34.914 flat angles C4'-P-C4' energy: -42.526 flat angles P-C4'-P energy: -29.744 tors. eta vs tors. theta energy: -28.725 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -424.437732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.437732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.172681 (E_RNA) where: Base-Base interactions energy: -263.069 where: short stacking energy: -129.281 Base-Backbone interact. energy: -0.787 local terms energy: -161.317327 where: bonds (distance) C4'-P energy: -38.926 bonds (distance) P-C4' energy: -36.753 flat angles C4'-P-C4' energy: -40.994 flat angles P-C4'-P energy: -22.219 tors. eta vs tors. theta energy: -22.425 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -466.311976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.311976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.586325 (E_RNA) where: Base-Base interactions energy: -304.856 where: short stacking energy: -136.432 Base-Backbone interact. energy: 0.215 local terms energy: -161.945336 where: bonds (distance) C4'-P energy: -25.418 bonds (distance) P-C4' energy: -41.066 flat angles C4'-P-C4' energy: -37.179 flat angles P-C4'-P energy: -21.286 tors. eta vs tors. theta energy: -36.997 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -749.361227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.361227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.458185 (E_RNA) where: Base-Base interactions energy: -497.888 where: short stacking energy: -218.647 Base-Backbone interact. energy: -2.537 local terms energy: -250.033139 where: bonds (distance) C4'-P energy: -46.733 bonds (distance) P-C4' energy: -49.754 flat angles C4'-P-C4' energy: -57.531 flat angles P-C4'-P energy: -36.163 tors. eta vs tors. theta energy: -59.852 Dist. restrs. and SS energy: 1.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -686.706299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.706299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.384721 (E_RNA) where: Base-Base interactions energy: -439.237 where: short stacking energy: -219.569 Base-Backbone interact. energy: -1.254 local terms energy: -246.893964 where: bonds (distance) C4'-P energy: -52.997 bonds (distance) P-C4' energy: -41.164 flat angles C4'-P-C4' energy: -48.252 flat angles P-C4'-P energy: -36.136 tors. eta vs tors. theta energy: -68.344 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -634.815711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.815711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.235385 (E_RNA) where: Base-Base interactions energy: -401.883 where: short stacking energy: -188.093 Base-Backbone interact. energy: -0.338 local terms energy: -233.014264 where: bonds (distance) C4'-P energy: -42.786 bonds (distance) P-C4' energy: -47.792 flat angles C4'-P-C4' energy: -47.988 flat angles P-C4'-P energy: -36.900 tors. eta vs tors. theta energy: -57.547 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -620.198208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.198208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.691174 (E_RNA) where: Base-Base interactions energy: -397.343 where: short stacking energy: -174.931 Base-Backbone interact. energy: -0.139 local terms energy: -223.209147 where: bonds (distance) C4'-P energy: -43.360 bonds (distance) P-C4' energy: -45.037 flat angles C4'-P-C4' energy: -47.762 flat angles P-C4'-P energy: -31.044 tors. eta vs tors. theta energy: -56.007 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -583.183316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.183316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.372446 (E_RNA) where: Base-Base interactions energy: -386.307 where: short stacking energy: -184.387 Base-Backbone interact. energy: -0.099 local terms energy: -196.966081 where: bonds (distance) C4'-P energy: -39.749 bonds (distance) P-C4' energy: -42.198 flat angles C4'-P-C4' energy: -40.348 flat angles P-C4'-P energy: -26.619 tors. eta vs tors. theta energy: -48.052 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -513.705257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.705257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.545528 (E_RNA) where: Base-Base interactions energy: -311.938 where: short stacking energy: -160.628 Base-Backbone interact. energy: -0.498 local terms energy: -202.110025 where: bonds (distance) C4'-P energy: -37.329 bonds (distance) P-C4' energy: -48.273 flat angles C4'-P-C4' energy: -42.358 flat angles P-C4'-P energy: -31.152 tors. eta vs tors. theta energy: -42.999 Dist. restrs. and SS energy: 0.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -502.873968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.873968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.028262 (E_RNA) where: Base-Base interactions energy: -308.858 where: short stacking energy: -151.960 Base-Backbone interact. energy: -0.997 local terms energy: -193.173256 where: bonds (distance) C4'-P energy: -38.221 bonds (distance) P-C4' energy: -44.334 flat angles C4'-P-C4' energy: -43.790 flat angles P-C4'-P energy: -34.287 tors. eta vs tors. theta energy: -32.542 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -475.642190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.642190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.562830 (E_RNA) where: Base-Base interactions energy: -285.377 where: short stacking energy: -147.607 Base-Backbone interact. energy: -0.185 local terms energy: -191.000596 where: bonds (distance) C4'-P energy: -45.480 bonds (distance) P-C4' energy: -41.206 flat angles C4'-P-C4' energy: -43.020 flat angles P-C4'-P energy: -31.180 tors. eta vs tors. theta energy: -30.115 Dist. restrs. and SS energy: 0.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -430.106369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.106369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.713615 (E_RNA) where: Base-Base interactions energy: -278.662 where: short stacking energy: -129.456 Base-Backbone interact. energy: -1.574 local terms energy: -151.478403 where: bonds (distance) C4'-P energy: -33.904 bonds (distance) P-C4' energy: -38.824 flat angles C4'-P-C4' energy: -39.299 flat angles P-C4'-P energy: -15.283 tors. eta vs tors. theta energy: -24.167 Dist. restrs. and SS energy: 1.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -430.767793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.767793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.563447 (E_RNA) where: Base-Base interactions energy: -270.334 where: short stacking energy: -133.693 Base-Backbone interact. energy: -0.648 local terms energy: -160.580910 where: bonds (distance) C4'-P energy: -40.132 bonds (distance) P-C4' energy: -38.161 flat angles C4'-P-C4' energy: -29.774 flat angles P-C4'-P energy: -29.172 tors. eta vs tors. theta energy: -23.342 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -727.053759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.053759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.380192 (E_RNA) where: Base-Base interactions energy: -491.160 where: short stacking energy: -221.140 Base-Backbone interact. energy: -2.734 local terms energy: -233.486449 where: bonds (distance) C4'-P energy: -48.077 bonds (distance) P-C4' energy: -36.782 flat angles C4'-P-C4' energy: -49.236 flat angles P-C4'-P energy: -35.424 tors. eta vs tors. theta energy: -63.968 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -645.133684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.133684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.363951 (E_RNA) where: Base-Base interactions energy: -417.184 where: short stacking energy: -190.073 Base-Backbone interact. energy: -0.801 local terms energy: -227.378660 where: bonds (distance) C4'-P energy: -45.492 bonds (distance) P-C4' energy: -46.609 flat angles C4'-P-C4' energy: -43.981 flat angles P-C4'-P energy: -35.937 tors. eta vs tors. theta energy: -55.358 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -665.538752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.538752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.445792 (E_RNA) where: Base-Base interactions energy: -425.031 where: short stacking energy: -202.246 Base-Backbone interact. energy: -1.251 local terms energy: -241.163023 where: bonds (distance) C4'-P energy: -44.753 bonds (distance) P-C4' energy: -45.735 flat angles C4'-P-C4' energy: -55.781 flat angles P-C4'-P energy: -34.979 tors. eta vs tors. theta energy: -59.914 Dist. restrs. and SS energy: 1.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -604.649171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.649171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.040051 (E_RNA) where: Base-Base interactions energy: -369.609 where: short stacking energy: -174.301 Base-Backbone interact. energy: 0.664 local terms energy: -237.094557 where: bonds (distance) C4'-P energy: -44.304 bonds (distance) P-C4' energy: -55.464 flat angles C4'-P-C4' energy: -49.511 flat angles P-C4'-P energy: -39.586 tors. eta vs tors. theta energy: -48.231 Dist. restrs. and SS energy: 1.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -568.811401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.811401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.086189 (E_RNA) where: Base-Base interactions energy: -348.165 where: short stacking energy: -153.626 Base-Backbone interact. energy: 4.463 local terms energy: -225.384357 where: bonds (distance) C4'-P energy: -45.524 bonds (distance) P-C4' energy: -48.903 flat angles C4'-P-C4' energy: -48.252 flat angles P-C4'-P energy: -39.473 tors. eta vs tors. theta energy: -43.232 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -498.237487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.237487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.560213 (E_RNA) where: Base-Base interactions energy: -297.546 where: short stacking energy: -141.282 Base-Backbone interact. energy: -0.160 local terms energy: -200.854292 where: bonds (distance) C4'-P energy: -40.827 bonds (distance) P-C4' energy: -46.752 flat angles C4'-P-C4' energy: -49.233 flat angles P-C4'-P energy: -26.679 tors. eta vs tors. theta energy: -37.363 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -509.702026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.702026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.876337 (E_RNA) where: Base-Base interactions energy: -323.033 where: short stacking energy: -140.470 Base-Backbone interact. energy: -0.971 local terms energy: -185.872869 where: bonds (distance) C4'-P energy: -33.598 bonds (distance) P-C4' energy: -40.297 flat angles C4'-P-C4' energy: -50.923 flat angles P-C4'-P energy: -35.315 tors. eta vs tors. theta energy: -25.740 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -464.035590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.035590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.424211 (E_RNA) where: Base-Base interactions energy: -284.059 where: short stacking energy: -141.591 Base-Backbone interact. energy: -0.593 local terms energy: -179.771948 where: bonds (distance) C4'-P energy: -34.448 bonds (distance) P-C4' energy: -51.375 flat angles C4'-P-C4' energy: -41.816 flat angles P-C4'-P energy: -27.027 tors. eta vs tors. theta energy: -25.105 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -416.479701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.479701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.727083 (E_RNA) where: Base-Base interactions energy: -258.844 where: short stacking energy: -127.841 Base-Backbone interact. energy: 1.132 local terms energy: -159.015295 where: bonds (distance) C4'-P energy: -40.632 bonds (distance) P-C4' energy: -38.866 flat angles C4'-P-C4' energy: -41.492 flat angles P-C4'-P energy: -10.418 tors. eta vs tors. theta energy: -27.607 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -420.183513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.183513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.479785 (E_RNA) where: Base-Base interactions energy: -275.222 where: short stacking energy: -131.743 Base-Backbone interact. energy: 3.154 local terms energy: -148.410883 where: bonds (distance) C4'-P energy: -35.649 bonds (distance) P-C4' energy: -40.729 flat angles C4'-P-C4' energy: -26.386 flat angles P-C4'-P energy: -24.558 tors. eta vs tors. theta energy: -21.090 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -740.478339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.478339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.097890 (E_RNA) where: Base-Base interactions energy: -483.635 where: short stacking energy: -226.226 Base-Backbone interact. energy: -3.005 local terms energy: -255.458082 where: bonds (distance) C4'-P energy: -53.716 bonds (distance) P-C4' energy: -45.296 flat angles C4'-P-C4' energy: -48.960 flat angles P-C4'-P energy: -39.548 tors. eta vs tors. theta energy: -67.937 Dist. restrs. and SS energy: 1.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -652.062365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.062365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.877197 (E_RNA) where: Base-Base interactions energy: -412.963 where: short stacking energy: -204.693 Base-Backbone interact. energy: -0.471 local terms energy: -239.443671 where: bonds (distance) C4'-P energy: -40.634 bonds (distance) P-C4' energy: -49.459 flat angles C4'-P-C4' energy: -49.918 flat angles P-C4'-P energy: -39.804 tors. eta vs tors. theta energy: -59.628 Dist. restrs. and SS energy: 0.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -610.208632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.208632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.387642 (E_RNA) where: Base-Base interactions energy: -389.147 where: short stacking energy: -185.096 Base-Backbone interact. energy: -1.751 local terms energy: -221.489128 where: bonds (distance) C4'-P energy: -40.944 bonds (distance) P-C4' energy: -45.212 flat angles C4'-P-C4' energy: -44.812 flat angles P-C4'-P energy: -36.194 tors. eta vs tors. theta energy: -54.327 Dist. restrs. and SS energy: 2.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -623.213434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.213434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.362690 (E_RNA) where: Base-Base interactions energy: -399.996 where: short stacking energy: -179.167 Base-Backbone interact. energy: -0.412 local terms energy: -222.955483 where: bonds (distance) C4'-P energy: -46.481 bonds (distance) P-C4' energy: -44.532 flat angles C4'-P-C4' energy: -43.401 flat angles P-C4'-P energy: -35.479 tors. eta vs tors. theta energy: -53.063 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -572.009889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.009889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.287378 (E_RNA) where: Base-Base interactions energy: -360.304 where: short stacking energy: -169.769 Base-Backbone interact. energy: -0.302 local terms energy: -212.680966 where: bonds (distance) C4'-P energy: -48.502 bonds (distance) P-C4' energy: -45.361 flat angles C4'-P-C4' energy: -41.397 flat angles P-C4'-P energy: -31.687 tors. eta vs tors. theta energy: -45.734 Dist. restrs. and SS energy: 1.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -501.879469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.879469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.621976 (E_RNA) where: Base-Base interactions energy: -325.446 where: short stacking energy: -161.162 Base-Backbone interact. energy: -1.064 local terms energy: -176.112498 where: bonds (distance) C4'-P energy: -34.461 bonds (distance) P-C4' energy: -32.303 flat angles C4'-P-C4' energy: -41.740 flat angles P-C4'-P energy: -25.879 tors. eta vs tors. theta energy: -41.729 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -482.703193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.703193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.196512 (E_RNA) where: Base-Base interactions energy: -301.580 where: short stacking energy: -146.415 Base-Backbone interact. energy: -0.338 local terms energy: -181.278411 where: bonds (distance) C4'-P energy: -40.555 bonds (distance) P-C4' energy: -34.655 flat angles C4'-P-C4' energy: -43.374 flat angles P-C4'-P energy: -23.445 tors. eta vs tors. theta energy: -39.250 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -486.646342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.646342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.807573 (E_RNA) where: Base-Base interactions energy: -298.607 where: short stacking energy: -136.154 Base-Backbone interact. energy: -1.539 local terms energy: -186.661706 where: bonds (distance) C4'-P energy: -41.761 bonds (distance) P-C4' energy: -42.754 flat angles C4'-P-C4' energy: -45.045 flat angles P-C4'-P energy: -25.911 tors. eta vs tors. theta energy: -31.191 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -434.907302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.907302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.403609 (E_RNA) where: Base-Base interactions energy: -276.995 where: short stacking energy: -129.775 Base-Backbone interact. energy: -0.368 local terms energy: -158.041107 where: bonds (distance) C4'-P energy: -39.490 bonds (distance) P-C4' energy: -38.773 flat angles C4'-P-C4' energy: -33.418 flat angles P-C4'-P energy: -16.487 tors. eta vs tors. theta energy: -29.873 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -411.028824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.028824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.943600 (E_RNA) where: Base-Base interactions energy: -262.529 where: short stacking energy: -113.581 Base-Backbone interact. energy: 0.211 local terms energy: -151.625304 where: bonds (distance) C4'-P energy: -40.803 bonds (distance) P-C4' energy: -26.130 flat angles C4'-P-C4' energy: -35.329 flat angles P-C4'-P energy: -25.815 tors. eta vs tors. theta energy: -23.549 Dist. restrs. and SS energy: 2.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -741.068199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.068199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.313361 (E_RNA) where: Base-Base interactions energy: -498.690 where: short stacking energy: -227.851 Base-Backbone interact. energy: -2.863 local terms energy: -239.760049 where: bonds (distance) C4'-P energy: -45.747 bonds (distance) P-C4' energy: -41.516 flat angles C4'-P-C4' energy: -43.668 flat angles P-C4'-P energy: -40.532 tors. eta vs tors. theta energy: -68.298 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -650.680288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.680288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.107196 (E_RNA) where: Base-Base interactions energy: -424.028 where: short stacking energy: -203.140 Base-Backbone interact. energy: -0.714 local terms energy: -226.364862 where: bonds (distance) C4'-P energy: -45.942 bonds (distance) P-C4' energy: -42.929 flat angles C4'-P-C4' energy: -47.269 flat angles P-C4'-P energy: -36.333 tors. eta vs tors. theta energy: -53.892 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -643.406293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.406293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.712218 (E_RNA) where: Base-Base interactions energy: -407.261 where: short stacking energy: -184.791 Base-Backbone interact. energy: -1.112 local terms energy: -235.339167 where: bonds (distance) C4'-P energy: -48.446 bonds (distance) P-C4' energy: -48.186 flat angles C4'-P-C4' energy: -48.858 flat angles P-C4'-P energy: -31.606 tors. eta vs tors. theta energy: -58.242 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -614.759622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.759622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.198368 (E_RNA) where: Base-Base interactions energy: -398.773 where: short stacking energy: -183.506 Base-Backbone interact. energy: -0.662 local terms energy: -215.762914 where: bonds (distance) C4'-P energy: -41.931 bonds (distance) P-C4' energy: -39.212 flat angles C4'-P-C4' energy: -51.775 flat angles P-C4'-P energy: -28.611 tors. eta vs tors. theta energy: -54.234 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -579.643514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.643514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.747268 (E_RNA) where: Base-Base interactions energy: -381.300 where: short stacking energy: -157.537 Base-Backbone interact. energy: -2.033 local terms energy: -198.413968 where: bonds (distance) C4'-P energy: -43.522 bonds (distance) P-C4' energy: -44.231 flat angles C4'-P-C4' energy: -39.721 flat angles P-C4'-P energy: -29.592 tors. eta vs tors. theta energy: -41.348 Dist. restrs. and SS energy: 2.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -525.845147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.845147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.055217 (E_RNA) where: Base-Base interactions energy: -328.398 where: short stacking energy: -135.351 Base-Backbone interact. energy: -0.356 local terms energy: -198.301245 where: bonds (distance) C4'-P energy: -45.402 bonds (distance) P-C4' energy: -45.013 flat angles C4'-P-C4' energy: -41.802 flat angles P-C4'-P energy: -26.245 tors. eta vs tors. theta energy: -39.839 Dist. restrs. and SS energy: 1.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -483.813786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.813786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.826577 (E_RNA) where: Base-Base interactions energy: -306.515 where: short stacking energy: -138.400 Base-Backbone interact. energy: -0.620 local terms energy: -178.691785 where: bonds (distance) C4'-P energy: -38.723 bonds (distance) P-C4' energy: -45.058 flat angles C4'-P-C4' energy: -39.188 flat angles P-C4'-P energy: -23.115 tors. eta vs tors. theta energy: -32.607 Dist. restrs. and SS energy: 2.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -481.013527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.013527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.472359 (E_RNA) where: Base-Base interactions energy: -313.431 where: short stacking energy: -152.238 Base-Backbone interact. energy: -0.583 local terms energy: -168.458033 where: bonds (distance) C4'-P energy: -36.930 bonds (distance) P-C4' energy: -34.381 flat angles C4'-P-C4' energy: -43.013 flat angles P-C4'-P energy: -16.668 tors. eta vs tors. theta energy: -37.466 Dist. restrs. and SS energy: 1.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -430.792620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.792620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.133625 (E_RNA) where: Base-Base interactions energy: -252.420 where: short stacking energy: -122.093 Base-Backbone interact. energy: 5.602 local terms energy: -184.315465 where: bonds (distance) C4'-P energy: -43.624 bonds (distance) P-C4' energy: -35.372 flat angles C4'-P-C4' energy: -46.508 flat angles P-C4'-P energy: -34.714 tors. eta vs tors. theta energy: -24.098 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -425.395944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.395944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.513792 (E_RNA) where: Base-Base interactions energy: -252.387 where: short stacking energy: -116.612 Base-Backbone interact. energy: -0.461 local terms energy: -172.665191 where: bonds (distance) C4'-P energy: -41.187 bonds (distance) P-C4' energy: -37.149 flat angles C4'-P-C4' energy: -44.894 flat angles P-C4'-P energy: -30.772 tors. eta vs tors. theta energy: -18.663 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -732.761390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.761390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.222154 (E_RNA) where: Base-Base interactions energy: -488.244 where: short stacking energy: -216.306 Base-Backbone interact. energy: -2.417 local terms energy: -242.561366 where: bonds (distance) C4'-P energy: -43.715 bonds (distance) P-C4' energy: -42.155 flat angles C4'-P-C4' energy: -50.972 flat angles P-C4'-P energy: -38.695 tors. eta vs tors. theta energy: -67.024 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -670.749188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.749188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.431856 (E_RNA) where: Base-Base interactions energy: -422.916 where: short stacking energy: -206.464 Base-Backbone interact. energy: -0.905 local terms energy: -248.611248 where: bonds (distance) C4'-P energy: -49.312 bonds (distance) P-C4' energy: -49.973 flat angles C4'-P-C4' energy: -50.507 flat angles P-C4'-P energy: -37.320 tors. eta vs tors. theta energy: -61.500 Dist. restrs. and SS energy: 1.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -664.866458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.866458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.026435 (E_RNA) where: Base-Base interactions energy: -428.281 where: short stacking energy: -220.187 Base-Backbone interact. energy: -0.426 local terms energy: -236.319781 where: bonds (distance) C4'-P energy: -44.226 bonds (distance) P-C4' energy: -49.776 flat angles C4'-P-C4' energy: -44.667 flat angles P-C4'-P energy: -33.041 tors. eta vs tors. theta energy: -64.610 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -600.105541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.105541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.745996 (E_RNA) where: Base-Base interactions energy: -392.328 where: short stacking energy: -177.730 Base-Backbone interact. energy: -1.592 local terms energy: -206.826094 where: bonds (distance) C4'-P energy: -41.786 bonds (distance) P-C4' energy: -38.548 flat angles C4'-P-C4' energy: -43.908 flat angles P-C4'-P energy: -31.972 tors. eta vs tors. theta energy: -50.612 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -587.574549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.574549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.693229 (E_RNA) where: Base-Base interactions energy: -382.236 where: short stacking energy: -167.114 Base-Backbone interact. energy: -1.061 local terms energy: -204.396247 where: bonds (distance) C4'-P energy: -43.595 bonds (distance) P-C4' energy: -44.814 flat angles C4'-P-C4' energy: -47.672 flat angles P-C4'-P energy: -24.662 tors. eta vs tors. theta energy: -43.653 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -510.709393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.709393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.850245 (E_RNA) where: Base-Base interactions energy: -316.485 where: short stacking energy: -143.733 Base-Backbone interact. energy: -0.211 local terms energy: -194.153943 where: bonds (distance) C4'-P energy: -44.243 bonds (distance) P-C4' energy: -46.898 flat angles C4'-P-C4' energy: -42.656 flat angles P-C4'-P energy: -26.713 tors. eta vs tors. theta energy: -33.645 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -478.440575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.440575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.057861 (E_RNA) where: Base-Base interactions energy: -324.079 where: short stacking energy: -131.704 Base-Backbone interact. energy: -0.000 local terms energy: -154.979092 where: bonds (distance) C4'-P energy: -29.630 bonds (distance) P-C4' energy: -35.503 flat angles C4'-P-C4' energy: -34.706 flat angles P-C4'-P energy: -30.755 tors. eta vs tors. theta energy: -24.385 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -434.831484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.831484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.938628 (E_RNA) where: Base-Base interactions energy: -267.245 where: short stacking energy: -117.623 Base-Backbone interact. energy: 1.303 local terms energy: -169.997020 where: bonds (distance) C4'-P energy: -37.007 bonds (distance) P-C4' energy: -36.528 flat angles C4'-P-C4' energy: -41.824 flat angles P-C4'-P energy: -27.321 tors. eta vs tors. theta energy: -27.318 Dist. restrs. and SS energy: 1.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -447.071781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.071781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.403350 (E_RNA) where: Base-Base interactions energy: -278.756 where: short stacking energy: -126.054 Base-Backbone interact. energy: 0.664 local terms energy: -169.312069 where: bonds (distance) C4'-P energy: -36.211 bonds (distance) P-C4' energy: -43.751 flat angles C4'-P-C4' energy: -33.302 flat angles P-C4'-P energy: -21.952 tors. eta vs tors. theta energy: -34.096 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -425.756366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.756366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.871162 (E_RNA) where: Base-Base interactions energy: -244.071 where: short stacking energy: -110.360 Base-Backbone interact. energy: -0.776 local terms energy: -182.023979 where: bonds (distance) C4'-P energy: -44.524 bonds (distance) P-C4' energy: -47.197 flat angles C4'-P-C4' energy: -47.324 flat angles P-C4'-P energy: -21.894 tors. eta vs tors. theta energy: -21.085 Dist. restrs. and SS energy: 1.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -739.352775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.352775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.968560 (E_RNA) where: Base-Base interactions energy: -480.077 where: short stacking energy: -222.215 Base-Backbone interact. energy: -0.800 local terms energy: -259.092182 where: bonds (distance) C4'-P energy: -43.945 bonds (distance) P-C4' energy: -56.413 flat angles C4'-P-C4' energy: -50.060 flat angles P-C4'-P energy: -42.581 tors. eta vs tors. theta energy: -66.093 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -671.138375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.138375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.358124 (E_RNA) where: Base-Base interactions energy: -428.036 where: short stacking energy: -213.440 Base-Backbone interact. energy: 1.314 local terms energy: -244.636742 where: bonds (distance) C4'-P energy: -44.280 bonds (distance) P-C4' energy: -51.965 flat angles C4'-P-C4' energy: -52.359 flat angles P-C4'-P energy: -36.006 tors. eta vs tors. theta energy: -60.027 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -655.809591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.809591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.049145 (E_RNA) where: Base-Base interactions energy: -424.943 where: short stacking energy: -213.325 Base-Backbone interact. energy: -0.068 local terms energy: -231.038680 where: bonds (distance) C4'-P energy: -37.275 bonds (distance) P-C4' energy: -44.345 flat angles C4'-P-C4' energy: -54.836 flat angles P-C4'-P energy: -29.590 tors. eta vs tors. theta energy: -64.994 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -604.866301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.866301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.479077 (E_RNA) where: Base-Base interactions energy: -407.915 where: short stacking energy: -164.418 Base-Backbone interact. energy: 0.357 local terms energy: -197.921493 where: bonds (distance) C4'-P energy: -28.351 bonds (distance) P-C4' energy: -47.946 flat angles C4'-P-C4' energy: -49.372 flat angles P-C4'-P energy: -24.485 tors. eta vs tors. theta energy: -47.767 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -581.694857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.694857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.993955 (E_RNA) where: Base-Base interactions energy: -364.441 where: short stacking energy: -164.432 Base-Backbone interact. energy: 0.193 local terms energy: -217.746082 where: bonds (distance) C4'-P energy: -41.398 bonds (distance) P-C4' energy: -52.872 flat angles C4'-P-C4' energy: -46.743 flat angles P-C4'-P energy: -27.414 tors. eta vs tors. theta energy: -49.319 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -514.900457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.900457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.614190 (E_RNA) where: Base-Base interactions energy: -318.914 where: short stacking energy: -155.539 Base-Backbone interact. energy: -0.282 local terms energy: -196.418085 where: bonds (distance) C4'-P energy: -39.572 bonds (distance) P-C4' energy: -46.780 flat angles C4'-P-C4' energy: -44.729 flat angles P-C4'-P energy: -26.582 tors. eta vs tors. theta energy: -38.756 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -489.626469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.626469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.760595 (E_RNA) where: Base-Base interactions energy: -334.660 where: short stacking energy: -155.457 Base-Backbone interact. energy: -1.293 local terms energy: -154.807495 where: bonds (distance) C4'-P energy: -41.520 bonds (distance) P-C4' energy: -27.973 flat angles C4'-P-C4' energy: -34.908 flat angles P-C4'-P energy: -19.458 tors. eta vs tors. theta energy: -30.948 Dist. restrs. and SS energy: 1.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -485.433227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.433227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.688734 (E_RNA) where: Base-Base interactions energy: -289.761 where: short stacking energy: -141.643 Base-Backbone interact. energy: -0.370 local terms energy: -195.556921 where: bonds (distance) C4'-P energy: -34.328 bonds (distance) P-C4' energy: -38.739 flat angles C4'-P-C4' energy: -48.789 flat angles P-C4'-P energy: -31.705 tors. eta vs tors. theta energy: -41.996 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -445.288460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.288460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.033623 (E_RNA) where: Base-Base interactions energy: -275.555 where: short stacking energy: -123.643 Base-Backbone interact. energy: -0.509 local terms energy: -169.970122 where: bonds (distance) C4'-P energy: -40.937 bonds (distance) P-C4' energy: -43.787 flat angles C4'-P-C4' energy: -42.658 flat angles P-C4'-P energy: -21.235 tors. eta vs tors. theta energy: -21.354 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -436.116990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.116990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.845187 (E_RNA) where: Base-Base interactions energy: -272.961 where: short stacking energy: -130.295 Base-Backbone interact. energy: 0.449 local terms energy: -165.332485 where: bonds (distance) C4'-P energy: -36.056 bonds (distance) P-C4' energy: -31.597 flat angles C4'-P-C4' energy: -34.002 flat angles P-C4'-P energy: -34.129 tors. eta vs tors. theta energy: -29.549 Dist. restrs. and SS energy: 1.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -731.113727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.113727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.308497 (E_RNA) where: Base-Base interactions energy: -477.402 where: short stacking energy: -219.846 Base-Backbone interact. energy: -2.467 local terms energy: -251.438924 where: bonds (distance) C4'-P energy: -44.397 bonds (distance) P-C4' energy: -52.212 flat angles C4'-P-C4' energy: -52.256 flat angles P-C4'-P energy: -35.062 tors. eta vs tors. theta energy: -67.512 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -670.124294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.124294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.236840 (E_RNA) where: Base-Base interactions energy: -424.778 where: short stacking energy: -210.720 Base-Backbone interact. energy: -0.471 local terms energy: -246.987678 where: bonds (distance) C4'-P energy: -47.055 bonds (distance) P-C4' energy: -48.882 flat angles C4'-P-C4' energy: -48.074 flat angles P-C4'-P energy: -35.691 tors. eta vs tors. theta energy: -67.285 Dist. restrs. and SS energy: 2.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -660.583328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.583328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.078692 (E_RNA) where: Base-Base interactions energy: -432.382 where: short stacking energy: -206.233 Base-Backbone interact. energy: -0.218 local terms energy: -228.478950 where: bonds (distance) C4'-P energy: -40.795 bonds (distance) P-C4' energy: -38.637 flat angles C4'-P-C4' energy: -45.052 flat angles P-C4'-P energy: -38.988 tors. eta vs tors. theta energy: -65.007 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -619.517007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.517007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.959918 (E_RNA) where: Base-Base interactions energy: -394.255 where: short stacking energy: -183.038 Base-Backbone interact. energy: -1.914 local terms energy: -223.790936 where: bonds (distance) C4'-P energy: -47.994 bonds (distance) P-C4' energy: -40.057 flat angles C4'-P-C4' energy: -51.024 flat angles P-C4'-P energy: -37.843 tors. eta vs tors. theta energy: -46.872 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -556.562191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.562191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.908523 (E_RNA) where: Base-Base interactions energy: -363.064 where: short stacking energy: -170.999 Base-Backbone interact. energy: 0.989 local terms energy: -194.833792 where: bonds (distance) C4'-P energy: -41.418 bonds (distance) P-C4' energy: -36.850 flat angles C4'-P-C4' energy: -43.654 flat angles P-C4'-P energy: -31.374 tors. eta vs tors. theta energy: -41.538 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -525.412758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.412758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.394718 (E_RNA) where: Base-Base interactions energy: -305.540 where: short stacking energy: -138.892 Base-Backbone interact. energy: -2.063 local terms energy: -218.791393 where: bonds (distance) C4'-P energy: -44.193 bonds (distance) P-C4' energy: -50.510 flat angles C4'-P-C4' energy: -50.507 flat angles P-C4'-P energy: -31.670 tors. eta vs tors. theta energy: -41.911 Dist. restrs. and SS energy: 0.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -512.980846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.980846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.034466 (E_RNA) where: Base-Base interactions energy: -309.480 where: short stacking energy: -159.812 Base-Backbone interact. energy: -0.631 local terms energy: -203.923321 where: bonds (distance) C4'-P energy: -39.884 bonds (distance) P-C4' energy: -44.480 flat angles C4'-P-C4' energy: -45.273 flat angles P-C4'-P energy: -31.356 tors. eta vs tors. theta energy: -42.930 Dist. restrs. and SS energy: 1.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -533.076551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.076551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.987294 (E_RNA) where: Base-Base interactions energy: -325.185 where: short stacking energy: -167.271 Base-Backbone interact. energy: 0.796 local terms energy: -210.599034 where: bonds (distance) C4'-P energy: -38.469 bonds (distance) P-C4' energy: -47.367 flat angles C4'-P-C4' energy: -40.880 flat angles P-C4'-P energy: -32.869 tors. eta vs tors. theta energy: -51.014 Dist. restrs. and SS energy: 1.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -480.866016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.866016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.921351 (E_RNA) where: Base-Base interactions energy: -300.852 where: short stacking energy: -139.219 Base-Backbone interact. energy: 0.331 local terms energy: -181.400173 where: bonds (distance) C4'-P energy: -30.975 bonds (distance) P-C4' energy: -49.429 flat angles C4'-P-C4' energy: -44.818 flat angles P-C4'-P energy: -26.653 tors. eta vs tors. theta energy: -29.525 Dist. restrs. and SS energy: 1.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -447.781573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.781573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.105190 (E_RNA) where: Base-Base interactions energy: -296.002 where: short stacking energy: -131.772 Base-Backbone interact. energy: -1.162 local terms energy: -150.941736 where: bonds (distance) C4'-P energy: -32.289 bonds (distance) P-C4' energy: -20.774 flat angles C4'-P-C4' energy: -38.304 flat angles P-C4'-P energy: -33.323 tors. eta vs tors. theta energy: -26.251 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -725.929192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.929192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.306927 (E_RNA) where: Base-Base interactions energy: -464.572 where: short stacking energy: -219.757 Base-Backbone interact. energy: -2.177 local terms energy: -259.557936 where: bonds (distance) C4'-P energy: -51.371 bonds (distance) P-C4' energy: -50.956 flat angles C4'-P-C4' energy: -51.272 flat angles P-C4'-P energy: -40.253 tors. eta vs tors. theta energy: -65.706 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -676.593633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.593633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.918073 (E_RNA) where: Base-Base interactions energy: -447.789 where: short stacking energy: -208.260 Base-Backbone interact. energy: -0.994 local terms energy: -228.135380 where: bonds (distance) C4'-P energy: -46.718 bonds (distance) P-C4' energy: -44.908 flat angles C4'-P-C4' energy: -45.641 flat angles P-C4'-P energy: -31.042 tors. eta vs tors. theta energy: -59.826 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -615.494974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.494974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.754726 (E_RNA) where: Base-Base interactions energy: -394.761 where: short stacking energy: -188.494 Base-Backbone interact. energy: -0.345 local terms energy: -220.648273 where: bonds (distance) C4'-P energy: -42.934 bonds (distance) P-C4' energy: -43.114 flat angles C4'-P-C4' energy: -49.725 flat angles P-C4'-P energy: -30.717 tors. eta vs tors. theta energy: -54.158 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -611.272336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.272336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.166784 (E_RNA) where: Base-Base interactions energy: -392.925 where: short stacking energy: -171.443 Base-Backbone interact. energy: -0.512 local terms energy: -218.729445 where: bonds (distance) C4'-P energy: -43.916 bonds (distance) P-C4' energy: -45.560 flat angles C4'-P-C4' energy: -41.764 flat angles P-C4'-P energy: -34.233 tors. eta vs tors. theta energy: -53.257 Dist. restrs. and SS energy: 0.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -550.518927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.518927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.703745 (E_RNA) where: Base-Base interactions energy: -354.550 where: short stacking energy: -160.370 Base-Backbone interact. energy: 1.518 local terms energy: -197.672002 where: bonds (distance) C4'-P energy: -38.853 bonds (distance) P-C4' energy: -44.791 flat angles C4'-P-C4' energy: -45.523 flat angles P-C4'-P energy: -27.953 tors. eta vs tors. theta energy: -40.552 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -526.065067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.065067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.251059 (E_RNA) where: Base-Base interactions energy: -332.291 where: short stacking energy: -161.363 Base-Backbone interact. energy: -0.621 local terms energy: -193.339059 where: bonds (distance) C4'-P energy: -35.996 bonds (distance) P-C4' energy: -50.345 flat angles C4'-P-C4' energy: -48.823 flat angles P-C4'-P energy: -15.846 tors. eta vs tors. theta energy: -42.329 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -492.906356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.906356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.562337 (E_RNA) where: Base-Base interactions energy: -326.177 where: short stacking energy: -148.740 Base-Backbone interact. energy: -0.282 local terms energy: -167.103936 where: bonds (distance) C4'-P energy: -37.332 bonds (distance) P-C4' energy: -46.387 flat angles C4'-P-C4' energy: -35.878 flat angles P-C4'-P energy: -14.308 tors. eta vs tors. theta energy: -33.199 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -458.160725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.160725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.458339 (E_RNA) where: Base-Base interactions energy: -266.890 where: short stacking energy: -124.306 Base-Backbone interact. energy: -1.222 local terms energy: -190.346518 where: bonds (distance) C4'-P energy: -32.016 bonds (distance) P-C4' energy: -48.490 flat angles C4'-P-C4' energy: -49.929 flat angles P-C4'-P energy: -33.985 tors. eta vs tors. theta energy: -25.928 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -467.965368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.965368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.649644 (E_RNA) where: Base-Base interactions energy: -297.148 where: short stacking energy: -140.008 Base-Backbone interact. energy: -0.161 local terms energy: -171.340152 where: bonds (distance) C4'-P energy: -29.576 bonds (distance) P-C4' energy: -37.575 flat angles C4'-P-C4' energy: -41.152 flat angles P-C4'-P energy: -30.074 tors. eta vs tors. theta energy: -32.964 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -436.311233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.311233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.650701 (E_RNA) where: Base-Base interactions energy: -268.018 where: short stacking energy: -123.850 Base-Backbone interact. energy: -1.104 local terms energy: -167.528529 where: bonds (distance) C4'-P energy: -26.573 bonds (distance) P-C4' energy: -42.989 flat angles C4'-P-C4' energy: -45.948 flat angles P-C4'-P energy: -26.031 tors. eta vs tors. theta energy: -25.988 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -714.912411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.912411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.016214 (E_RNA) where: Base-Base interactions energy: -475.966 where: short stacking energy: -215.821 Base-Backbone interact. energy: -1.734 local terms energy: -237.315481 where: bonds (distance) C4'-P energy: -44.523 bonds (distance) P-C4' energy: -45.572 flat angles C4'-P-C4' energy: -52.828 flat angles P-C4'-P energy: -31.237 tors. eta vs tors. theta energy: -63.155 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -680.236196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.236196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.612368 (E_RNA) where: Base-Base interactions energy: -450.911 where: short stacking energy: -199.525 Base-Backbone interact. energy: -1.159 local terms energy: -228.542119 where: bonds (distance) C4'-P energy: -40.673 bonds (distance) P-C4' energy: -48.819 flat angles C4'-P-C4' energy: -45.092 flat angles P-C4'-P energy: -36.373 tors. eta vs tors. theta energy: -57.586 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -621.789892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.789892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.065754 (E_RNA) where: Base-Base interactions energy: -412.284 where: short stacking energy: -197.405 Base-Backbone interact. energy: -1.091 local terms energy: -208.690788 where: bonds (distance) C4'-P energy: -42.950 bonds (distance) P-C4' energy: -39.575 flat angles C4'-P-C4' energy: -45.323 flat angles P-C4'-P energy: -22.653 tors. eta vs tors. theta energy: -58.190 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -648.292390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.292390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.556520 (E_RNA) where: Base-Base interactions energy: -421.743 where: short stacking energy: -203.798 Base-Backbone interact. energy: -1.314 local terms energy: -225.499752 where: bonds (distance) C4'-P energy: -43.343 bonds (distance) P-C4' energy: -36.486 flat angles C4'-P-C4' energy: -47.010 flat angles P-C4'-P energy: -38.786 tors. eta vs tors. theta energy: -59.876 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -594.663024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.663024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.819632 (E_RNA) where: Base-Base interactions energy: -379.015 where: short stacking energy: -163.113 Base-Backbone interact. energy: -1.223 local terms energy: -214.580964 where: bonds (distance) C4'-P energy: -41.661 bonds (distance) P-C4' energy: -49.711 flat angles C4'-P-C4' energy: -44.626 flat angles P-C4'-P energy: -32.312 tors. eta vs tors. theta energy: -46.271 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -508.423582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.423582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.878734 (E_RNA) where: Base-Base interactions energy: -322.688 where: short stacking energy: -157.211 Base-Backbone interact. energy: -0.381 local terms energy: -185.809926 where: bonds (distance) C4'-P energy: -38.341 bonds (distance) P-C4' energy: -42.214 flat angles C4'-P-C4' energy: -40.061 flat angles P-C4'-P energy: -28.624 tors. eta vs tors. theta energy: -36.571 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -460.468912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.468912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.736734 (E_RNA) where: Base-Base interactions energy: -282.295 where: short stacking energy: -148.736 Base-Backbone interact. energy: -0.765 local terms energy: -177.676091 where: bonds (distance) C4'-P energy: -41.804 bonds (distance) P-C4' energy: -45.849 flat angles C4'-P-C4' energy: -39.516 flat angles P-C4'-P energy: -21.037 tors. eta vs tors. theta energy: -29.471 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -443.300417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.300417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.447509 (E_RNA) where: Base-Base interactions energy: -292.330 where: short stacking energy: -126.941 Base-Backbone interact. energy: 1.690 local terms energy: -152.807601 where: bonds (distance) C4'-P energy: -33.203 bonds (distance) P-C4' energy: -35.812 flat angles C4'-P-C4' energy: -41.786 flat angles P-C4'-P energy: -22.869 tors. eta vs tors. theta energy: -19.139 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -444.413374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.413374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.553834 (E_RNA) where: Base-Base interactions energy: -284.049 where: short stacking energy: -126.216 Base-Backbone interact. energy: 4.480 local terms energy: -165.984724 where: bonds (distance) C4'-P energy: -35.676 bonds (distance) P-C4' energy: -46.677 flat angles C4'-P-C4' energy: -38.165 flat angles P-C4'-P energy: -24.848 tors. eta vs tors. theta energy: -20.618 Dist. restrs. and SS energy: 1.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -432.583769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.583769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.194851 (E_RNA) where: Base-Base interactions energy: -261.606 where: short stacking energy: -121.872 Base-Backbone interact. energy: 1.060 local terms energy: -172.649419 where: bonds (distance) C4'-P energy: -35.027 bonds (distance) P-C4' energy: -45.848 flat angles C4'-P-C4' energy: -38.787 flat angles P-C4'-P energy: -18.075 tors. eta vs tors. theta energy: -34.911 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -709.820140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.820140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.004435 (E_RNA) where: Base-Base interactions energy: -457.372 where: short stacking energy: -200.915 Base-Backbone interact. energy: -3.259 local terms energy: -250.373636 where: bonds (distance) C4'-P energy: -53.229 bonds (distance) P-C4' energy: -52.009 flat angles C4'-P-C4' energy: -50.737 flat angles P-C4'-P energy: -34.613 tors. eta vs tors. theta energy: -59.786 Dist. restrs. and SS energy: 1.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -681.821754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.821754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.587813 (E_RNA) where: Base-Base interactions energy: -440.513 where: short stacking energy: -216.995 Base-Backbone interact. energy: -0.510 local terms energy: -241.564980 where: bonds (distance) C4'-P energy: -42.317 bonds (distance) P-C4' energy: -44.760 flat angles C4'-P-C4' energy: -49.955 flat angles P-C4'-P energy: -36.831 tors. eta vs tors. theta energy: -67.702 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -625.543250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.543250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.180523 (E_RNA) where: Base-Base interactions energy: -410.088 where: short stacking energy: -194.149 Base-Backbone interact. energy: -0.886 local terms energy: -215.206352 where: bonds (distance) C4'-P energy: -35.849 bonds (distance) P-C4' energy: -41.441 flat angles C4'-P-C4' energy: -49.297 flat angles P-C4'-P energy: -32.890 tors. eta vs tors. theta energy: -55.729 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -598.383030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.383030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.731298 (E_RNA) where: Base-Base interactions energy: -383.583 where: short stacking energy: -180.634 Base-Backbone interact. energy: -1.172 local terms energy: -213.976514 where: bonds (distance) C4'-P energy: -40.831 bonds (distance) P-C4' energy: -42.354 flat angles C4'-P-C4' energy: -49.602 flat angles P-C4'-P energy: -33.499 tors. eta vs tors. theta energy: -47.690 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -595.625726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.625726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.591835 (E_RNA) where: Base-Base interactions energy: -397.727 where: short stacking energy: -189.512 Base-Backbone interact. energy: 0.233 local terms energy: -199.098062 where: bonds (distance) C4'-P energy: -35.398 bonds (distance) P-C4' energy: -39.590 flat angles C4'-P-C4' energy: -41.060 flat angles P-C4'-P energy: -25.468 tors. eta vs tors. theta energy: -57.582 Dist. restrs. and SS energy: 0.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -516.632228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.632228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.894161 (E_RNA) where: Base-Base interactions energy: -321.148 where: short stacking energy: -169.921 Base-Backbone interact. energy: -0.748 local terms energy: -194.998173 where: bonds (distance) C4'-P energy: -29.443 bonds (distance) P-C4' energy: -42.920 flat angles C4'-P-C4' energy: -49.395 flat angles P-C4'-P energy: -27.609 tors. eta vs tors. theta energy: -45.632 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -470.278440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.278440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.892443 (E_RNA) where: Base-Base interactions energy: -287.879 where: short stacking energy: -134.193 Base-Backbone interact. energy: -1.342 local terms energy: -181.671467 where: bonds (distance) C4'-P energy: -41.938 bonds (distance) P-C4' energy: -46.368 flat angles C4'-P-C4' energy: -37.542 flat angles P-C4'-P energy: -22.160 tors. eta vs tors. theta energy: -33.664 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -446.018571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.018571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.913252 (E_RNA) where: Base-Base interactions energy: -276.446 where: short stacking energy: -128.639 Base-Backbone interact. energy: 2.346 local terms energy: -172.813097 where: bonds (distance) C4'-P energy: -41.074 bonds (distance) P-C4' energy: -38.044 flat angles C4'-P-C4' energy: -35.241 flat angles P-C4'-P energy: -30.685 tors. eta vs tors. theta energy: -27.768 Dist. restrs. and SS energy: 0.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -473.301969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.301969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.521227 (E_RNA) where: Base-Base interactions energy: -290.203 where: short stacking energy: -142.753 Base-Backbone interact. energy: -0.084 local terms energy: -183.234910 where: bonds (distance) C4'-P energy: -46.956 bonds (distance) P-C4' energy: -37.863 flat angles C4'-P-C4' energy: -40.512 flat angles P-C4'-P energy: -24.820 tors. eta vs tors. theta energy: -33.084 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -399.599389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.599389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.837196 (E_RNA) where: Base-Base interactions energy: -248.948 where: short stacking energy: -126.423 Base-Backbone interact. energy: -0.807 local terms energy: -151.082292 where: bonds (distance) C4'-P energy: -36.427 bonds (distance) P-C4' energy: -34.651 flat angles C4'-P-C4' energy: -33.918 flat angles P-C4'-P energy: -25.928 tors. eta vs tors. theta energy: -20.159 Dist. restrs. and SS energy: 1.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -694.215787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.215787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.602536 (E_RNA) where: Base-Base interactions energy: -452.511 where: short stacking energy: -220.625 Base-Backbone interact. energy: -1.161 local terms energy: -240.930707 where: bonds (distance) C4'-P energy: -52.477 bonds (distance) P-C4' energy: -38.773 flat angles C4'-P-C4' energy: -51.604 flat angles P-C4'-P energy: -31.851 tors. eta vs tors. theta energy: -66.225 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -709.552340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.552340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.346520 (E_RNA) where: Base-Base interactions energy: -472.671 where: short stacking energy: -205.588 Base-Backbone interact. energy: -0.823 local terms energy: -237.852498 where: bonds (distance) C4'-P energy: -51.947 bonds (distance) P-C4' energy: -43.954 flat angles C4'-P-C4' energy: -47.853 flat angles P-C4'-P energy: -32.687 tors. eta vs tors. theta energy: -61.412 Dist. restrs. and SS energy: 1.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -623.373815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.373815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.009171 (E_RNA) where: Base-Base interactions energy: -409.958 where: short stacking energy: -175.285 Base-Backbone interact. energy: 0.286 local terms energy: -214.336804 where: bonds (distance) C4'-P energy: -45.364 bonds (distance) P-C4' energy: -50.112 flat angles C4'-P-C4' energy: -44.170 flat angles P-C4'-P energy: -34.599 tors. eta vs tors. theta energy: -40.091 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -607.693187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.693187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.021011 (E_RNA) where: Base-Base interactions energy: -388.214 where: short stacking energy: -172.811 Base-Backbone interact. energy: -0.590 local terms energy: -219.216807 where: bonds (distance) C4'-P energy: -39.254 bonds (distance) P-C4' energy: -46.388 flat angles C4'-P-C4' energy: -47.588 flat angles P-C4'-P energy: -32.314 tors. eta vs tors. theta energy: -53.672 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -576.336834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.336834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.679285 (E_RNA) where: Base-Base interactions energy: -372.318 where: short stacking energy: -167.417 Base-Backbone interact. energy: -1.786 local terms energy: -203.575221 where: bonds (distance) C4'-P energy: -39.652 bonds (distance) P-C4' energy: -43.523 flat angles C4'-P-C4' energy: -50.896 flat angles P-C4'-P energy: -24.177 tors. eta vs tors. theta energy: -45.327 Dist. restrs. and SS energy: 1.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -496.873293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.873293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.189111 (E_RNA) where: Base-Base interactions energy: -302.235 where: short stacking energy: -146.128 Base-Backbone interact. energy: -0.781 local terms energy: -194.173362 where: bonds (distance) C4'-P energy: -27.124 bonds (distance) P-C4' energy: -39.474 flat angles C4'-P-C4' energy: -54.017 flat angles P-C4'-P energy: -36.479 tors. eta vs tors. theta energy: -37.081 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -511.351001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.351001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.687173 (E_RNA) where: Base-Base interactions energy: -315.805 where: short stacking energy: -150.641 Base-Backbone interact. energy: -1.371 local terms energy: -194.511491 where: bonds (distance) C4'-P energy: -42.611 bonds (distance) P-C4' energy: -44.656 flat angles C4'-P-C4' energy: -42.470 flat angles P-C4'-P energy: -25.882 tors. eta vs tors. theta energy: -38.893 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -453.309635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.309635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.190127 (E_RNA) where: Base-Base interactions energy: -272.381 where: short stacking energy: -124.976 Base-Backbone interact. energy: 1.265 local terms energy: -183.074104 where: bonds (distance) C4'-P energy: -40.945 bonds (distance) P-C4' energy: -42.436 flat angles C4'-P-C4' energy: -50.148 flat angles P-C4'-P energy: -26.355 tors. eta vs tors. theta energy: -23.190 Dist. restrs. and SS energy: 0.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -417.468580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.468580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.774892 (E_RNA) where: Base-Base interactions energy: -252.250 where: short stacking energy: -112.412 Base-Backbone interact. energy: 0.446 local terms energy: -167.970730 where: bonds (distance) C4'-P energy: -38.167 bonds (distance) P-C4' energy: -46.977 flat angles C4'-P-C4' energy: -24.854 flat angles P-C4'-P energy: -23.099 tors. eta vs tors. theta energy: -34.874 Dist. restrs. and SS energy: 2.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -431.628521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.628521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.262785 (E_RNA) where: Base-Base interactions energy: -273.250 where: short stacking energy: -129.137 Base-Backbone interact. energy: -0.988 local terms energy: -158.024052 where: bonds (distance) C4'-P energy: -39.399 bonds (distance) P-C4' energy: -37.989 flat angles C4'-P-C4' energy: -34.797 flat angles P-C4'-P energy: -19.165 tors. eta vs tors. theta energy: -26.674 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -678.090398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.090398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.424970 (E_RNA) where: Base-Base interactions energy: -431.253 where: short stacking energy: -209.066 Base-Backbone interact. energy: 2.350 local terms energy: -249.521685 where: bonds (distance) C4'-P energy: -48.628 bonds (distance) P-C4' energy: -49.892 flat angles C4'-P-C4' energy: -54.471 flat angles P-C4'-P energy: -40.731 tors. eta vs tors. theta energy: -55.799 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -656.531720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.531720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.619439 (E_RNA) where: Base-Base interactions energy: -419.846 where: short stacking energy: -186.611 Base-Backbone interact. energy: -0.389 local terms energy: -236.383934 where: bonds (distance) C4'-P energy: -43.484 bonds (distance) P-C4' energy: -47.871 flat angles C4'-P-C4' energy: -55.909 flat angles P-C4'-P energy: -29.831 tors. eta vs tors. theta energy: -59.289 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -679.227907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.227907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.684514 (E_RNA) where: Base-Base interactions energy: -437.632 where: short stacking energy: -208.993 Base-Backbone interact. energy: -3.051 local terms energy: -239.002029 where: bonds (distance) C4'-P energy: -48.387 bonds (distance) P-C4' energy: -45.617 flat angles C4'-P-C4' energy: -56.109 flat angles P-C4'-P energy: -28.834 tors. eta vs tors. theta energy: -60.055 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -619.417853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.417853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.007492 (E_RNA) where: Base-Base interactions energy: -394.394 where: short stacking energy: -183.220 Base-Backbone interact. energy: -0.026 local terms energy: -225.587912 where: bonds (distance) C4'-P energy: -45.526 bonds (distance) P-C4' energy: -45.018 flat angles C4'-P-C4' energy: -50.394 flat angles P-C4'-P energy: -31.672 tors. eta vs tors. theta energy: -52.978 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -559.320632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.320632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.009669 (E_RNA) where: Base-Base interactions energy: -358.898 where: short stacking energy: -165.180 Base-Backbone interact. energy: -0.497 local terms energy: -200.615152 where: bonds (distance) C4'-P energy: -37.707 bonds (distance) P-C4' energy: -48.665 flat angles C4'-P-C4' energy: -50.519 flat angles P-C4'-P energy: -22.967 tors. eta vs tors. theta energy: -40.757 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -483.567893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.567893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.826457 (E_RNA) where: Base-Base interactions energy: -291.185 where: short stacking energy: -145.213 Base-Backbone interact. energy: -0.682 local terms energy: -191.958930 where: bonds (distance) C4'-P energy: -44.574 bonds (distance) P-C4' energy: -42.839 flat angles C4'-P-C4' energy: -49.929 flat angles P-C4'-P energy: -20.426 tors. eta vs tors. theta energy: -34.191 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -483.985687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.985687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.593012 (E_RNA) where: Base-Base interactions energy: -307.319 where: short stacking energy: -139.910 Base-Backbone interact. energy: -0.484 local terms energy: -176.790211 where: bonds (distance) C4'-P energy: -41.345 bonds (distance) P-C4' energy: -38.120 flat angles C4'-P-C4' energy: -48.024 flat angles P-C4'-P energy: -22.235 tors. eta vs tors. theta energy: -27.066 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -477.052235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.052235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.289553 (E_RNA) where: Base-Base interactions energy: -287.678 where: short stacking energy: -139.355 Base-Backbone interact. energy: -0.106 local terms energy: -189.505510 where: bonds (distance) C4'-P energy: -43.000 bonds (distance) P-C4' energy: -39.406 flat angles C4'-P-C4' energy: -38.098 flat angles P-C4'-P energy: -27.294 tors. eta vs tors. theta energy: -41.707 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -441.722906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.722906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.836469 (E_RNA) where: Base-Base interactions energy: -279.221 where: short stacking energy: -150.920 Base-Backbone interact. energy: -0.773 local terms energy: -162.842067 where: bonds (distance) C4'-P energy: -30.947 bonds (distance) P-C4' energy: -36.588 flat angles C4'-P-C4' energy: -35.679 flat angles P-C4'-P energy: -27.900 tors. eta vs tors. theta energy: -31.729 Dist. restrs. and SS energy: 1.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -419.844486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.844486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.074350 (E_RNA) where: Base-Base interactions energy: -258.903 where: short stacking energy: -115.724 Base-Backbone interact. energy: 2.396 local terms energy: -163.566471 where: bonds (distance) C4'-P energy: -36.767 bonds (distance) P-C4' energy: -36.683 flat angles C4'-P-C4' energy: -40.759 flat angles P-C4'-P energy: -14.343 tors. eta vs tors. theta energy: -35.015 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -669.595852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.595852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.129019 (E_RNA) where: Base-Base interactions energy: -434.876 where: short stacking energy: -199.266 Base-Backbone interact. energy: -0.423 local terms energy: -234.830132 where: bonds (distance) C4'-P energy: -51.031 bonds (distance) P-C4' energy: -48.633 flat angles C4'-P-C4' energy: -49.727 flat angles P-C4'-P energy: -26.529 tors. eta vs tors. theta energy: -58.909 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -678.445826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.445826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.706675 (E_RNA) where: Base-Base interactions energy: -438.757 where: short stacking energy: -201.277 Base-Backbone interact. energy: -1.892 local terms energy: -238.058243 where: bonds (distance) C4'-P energy: -43.164 bonds (distance) P-C4' energy: -48.936 flat angles C4'-P-C4' energy: -49.674 flat angles P-C4'-P energy: -33.487 tors. eta vs tors. theta energy: -62.797 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -700.320322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.320322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.752943 (E_RNA) where: Base-Base interactions energy: -469.819 where: short stacking energy: -208.454 Base-Backbone interact. energy: -1.061 local terms energy: -229.872680 where: bonds (distance) C4'-P energy: -39.835 bonds (distance) P-C4' energy: -41.351 flat angles C4'-P-C4' energy: -47.213 flat angles P-C4'-P energy: -32.480 tors. eta vs tors. theta energy: -68.993 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -618.666451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.666451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.228303 (E_RNA) where: Base-Base interactions energy: -398.854 where: short stacking energy: -183.668 Base-Backbone interact. energy: -0.126 local terms energy: -220.247667 where: bonds (distance) C4'-P energy: -41.671 bonds (distance) P-C4' energy: -41.708 flat angles C4'-P-C4' energy: -49.542 flat angles P-C4'-P energy: -34.952 tors. eta vs tors. theta energy: -52.374 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -597.804252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.804252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.490897 (E_RNA) where: Base-Base interactions energy: -377.031 where: short stacking energy: -190.696 Base-Backbone interact. energy: -0.605 local terms energy: -220.855052 where: bonds (distance) C4'-P energy: -38.537 bonds (distance) P-C4' energy: -45.363 flat angles C4'-P-C4' energy: -46.893 flat angles P-C4'-P energy: -36.728 tors. eta vs tors. theta energy: -53.334 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -476.900930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.900930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.085215 (E_RNA) where: Base-Base interactions energy: -280.474 where: short stacking energy: -154.847 Base-Backbone interact. energy: 0.691 local terms energy: -197.301782 where: bonds (distance) C4'-P energy: -49.252 bonds (distance) P-C4' energy: -40.245 flat angles C4'-P-C4' energy: -41.846 flat angles P-C4'-P energy: -30.221 tors. eta vs tors. theta energy: -35.738 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -495.621017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.621017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.634901 (E_RNA) where: Base-Base interactions energy: -319.297 where: short stacking energy: -163.044 Base-Backbone interact. energy: -0.660 local terms energy: -176.677982 where: bonds (distance) C4'-P energy: -26.885 bonds (distance) P-C4' energy: -37.624 flat angles C4'-P-C4' energy: -46.789 flat angles P-C4'-P energy: -28.303 tors. eta vs tors. theta energy: -37.076 Dist. restrs. and SS energy: 1.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -447.237615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.237615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.540269 (E_RNA) where: Base-Base interactions energy: -259.793 where: short stacking energy: -109.002 Base-Backbone interact. energy: 0.958 local terms energy: -188.704832 where: bonds (distance) C4'-P energy: -47.830 bonds (distance) P-C4' energy: -44.751 flat angles C4'-P-C4' energy: -42.813 flat angles P-C4'-P energy: -29.981 tors. eta vs tors. theta energy: -23.330 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -435.107794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.107794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.592990 (E_RNA) where: Base-Base interactions energy: -263.493 where: short stacking energy: -130.246 Base-Backbone interact. energy: 0.564 local terms energy: -174.664268 where: bonds (distance) C4'-P energy: -35.213 bonds (distance) P-C4' energy: -40.359 flat angles C4'-P-C4' energy: -39.215 flat angles P-C4'-P energy: -32.348 tors. eta vs tors. theta energy: -27.530 Dist. restrs. and SS energy: 2.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -408.184600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.184600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.880731 (E_RNA) where: Base-Base interactions energy: -253.454 where: short stacking energy: -127.865 Base-Backbone interact. energy: -0.750 local terms energy: -154.676915 where: bonds (distance) C4'-P energy: -34.074 bonds (distance) P-C4' energy: -38.603 flat angles C4'-P-C4' energy: -36.213 flat angles P-C4'-P energy: -22.778 tors. eta vs tors. theta energy: -23.009 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -672.066937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.066937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.284348 (E_RNA) where: Base-Base interactions energy: -435.377 where: short stacking energy: -222.978 Base-Backbone interact. energy: -2.987 local terms energy: -233.920582 where: bonds (distance) C4'-P energy: -48.269 bonds (distance) P-C4' energy: -45.306 flat angles C4'-P-C4' energy: -43.590 flat angles P-C4'-P energy: -37.707 tors. eta vs tors. theta energy: -59.049 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -722.276244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.276244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.639251 (E_RNA) where: Base-Base interactions energy: -482.383 where: short stacking energy: -206.716 Base-Backbone interact. energy: -3.977 local terms energy: -236.279067 where: bonds (distance) C4'-P energy: -41.556 bonds (distance) P-C4' energy: -48.809 flat angles C4'-P-C4' energy: -48.328 flat angles P-C4'-P energy: -33.506 tors. eta vs tors. theta energy: -64.081 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -677.927791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.927791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.245447 (E_RNA) where: Base-Base interactions energy: -444.057 where: short stacking energy: -205.557 Base-Backbone interact. energy: -2.135 local terms energy: -232.053498 where: bonds (distance) C4'-P energy: -42.629 bonds (distance) P-C4' energy: -48.969 flat angles C4'-P-C4' energy: -51.659 flat angles P-C4'-P energy: -28.878 tors. eta vs tors. theta energy: -59.919 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -602.069496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.069496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.425081 (E_RNA) where: Base-Base interactions energy: -395.218 where: short stacking energy: -181.673 Base-Backbone interact. energy: -0.431 local terms energy: -206.775239 where: bonds (distance) C4'-P energy: -42.896 bonds (distance) P-C4' energy: -45.110 flat angles C4'-P-C4' energy: -42.438 flat angles P-C4'-P energy: -26.569 tors. eta vs tors. theta energy: -49.764 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -579.837895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.837895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.300232 (E_RNA) where: Base-Base interactions energy: -381.439 where: short stacking energy: -182.131 Base-Backbone interact. energy: -1.488 local terms energy: -197.374007 where: bonds (distance) C4'-P energy: -38.956 bonds (distance) P-C4' energy: -33.232 flat angles C4'-P-C4' energy: -48.527 flat angles P-C4'-P energy: -32.133 tors. eta vs tors. theta energy: -44.525 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -507.501702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.501702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.718166 (E_RNA) where: Base-Base interactions energy: -328.258 where: short stacking energy: -148.011 Base-Backbone interact. energy: 0.032 local terms energy: -179.491877 where: bonds (distance) C4'-P energy: -36.318 bonds (distance) P-C4' energy: -46.655 flat angles C4'-P-C4' energy: -38.133 flat angles P-C4'-P energy: -22.618 tors. eta vs tors. theta energy: -35.768 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -486.266580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.266580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.922363 (E_RNA) where: Base-Base interactions energy: -295.850 where: short stacking energy: -150.663 Base-Backbone interact. energy: -0.720 local terms energy: -190.352075 where: bonds (distance) C4'-P energy: -44.498 bonds (distance) P-C4' energy: -45.170 flat angles C4'-P-C4' energy: -35.890 flat angles P-C4'-P energy: -25.086 tors. eta vs tors. theta energy: -39.707 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -458.956716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.956716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.356017 (E_RNA) where: Base-Base interactions energy: -288.785 where: short stacking energy: -148.005 Base-Backbone interact. energy: 0.079 local terms energy: -170.649514 where: bonds (distance) C4'-P energy: -50.707 bonds (distance) P-C4' energy: -26.912 flat angles C4'-P-C4' energy: -37.076 flat angles P-C4'-P energy: -22.019 tors. eta vs tors. theta energy: -33.936 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -460.854287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.854287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.182171 (E_RNA) where: Base-Base interactions energy: -296.670 where: short stacking energy: -131.628 Base-Backbone interact. energy: -2.015 local terms energy: -162.496647 where: bonds (distance) C4'-P energy: -32.138 bonds (distance) P-C4' energy: -35.196 flat angles C4'-P-C4' energy: -43.231 flat angles P-C4'-P energy: -26.073 tors. eta vs tors. theta energy: -25.860 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -410.301069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.301069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.483584 (E_RNA) where: Base-Base interactions energy: -244.956 where: short stacking energy: -116.432 Base-Backbone interact. energy: 2.434 local terms energy: -167.961332 where: bonds (distance) C4'-P energy: -33.623 bonds (distance) P-C4' energy: -49.247 flat angles C4'-P-C4' energy: -40.916 flat angles P-C4'-P energy: -28.635 tors. eta vs tors. theta energy: -15.540 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -727.006081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.006081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.158980 (E_RNA) where: Base-Base interactions energy: -486.376 where: short stacking energy: -205.780 Base-Backbone interact. energy: -2.003 local terms energy: -238.779468 where: bonds (distance) C4'-P energy: -46.110 bonds (distance) P-C4' energy: -42.472 flat angles C4'-P-C4' energy: -48.873 flat angles P-C4'-P energy: -36.733 tors. eta vs tors. theta energy: -64.590 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -648.335681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.335681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.696117 (E_RNA) where: Base-Base interactions energy: -420.064 where: short stacking energy: -187.413 Base-Backbone interact. energy: 0.400 local terms energy: -229.032779 where: bonds (distance) C4'-P energy: -45.107 bonds (distance) P-C4' energy: -47.493 flat angles C4'-P-C4' energy: -46.093 flat angles P-C4'-P energy: -35.916 tors. eta vs tors. theta energy: -54.424 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -649.743563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.743563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.090346 (E_RNA) where: Base-Base interactions energy: -421.262 where: short stacking energy: -193.098 Base-Backbone interact. energy: 0.706 local terms energy: -230.534734 where: bonds (distance) C4'-P energy: -41.821 bonds (distance) P-C4' energy: -46.931 flat angles C4'-P-C4' energy: -47.856 flat angles P-C4'-P energy: -33.652 tors. eta vs tors. theta energy: -60.275 Dist. restrs. and SS energy: 1.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -619.360167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.360167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.637887 (E_RNA) where: Base-Base interactions energy: -397.612 where: short stacking energy: -195.838 Base-Backbone interact. energy: -0.550 local terms energy: -221.476213 where: bonds (distance) C4'-P energy: -39.528 bonds (distance) P-C4' energy: -50.801 flat angles C4'-P-C4' energy: -47.765 flat angles P-C4'-P energy: -20.730 tors. eta vs tors. theta energy: -62.652 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -566.745482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.745482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.864511 (E_RNA) where: Base-Base interactions energy: -357.756 where: short stacking energy: -165.809 Base-Backbone interact. energy: -1.248 local terms energy: -208.860790 where: bonds (distance) C4'-P energy: -43.171 bonds (distance) P-C4' energy: -43.080 flat angles C4'-P-C4' energy: -44.169 flat angles P-C4'-P energy: -36.630 tors. eta vs tors. theta energy: -41.811 Dist. restrs. and SS energy: 1.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -502.181094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.181094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.674382 (E_RNA) where: Base-Base interactions energy: -311.812 where: short stacking energy: -147.019 Base-Backbone interact. energy: -0.049 local terms energy: -190.813386 where: bonds (distance) C4'-P energy: -31.835 bonds (distance) P-C4' energy: -47.362 flat angles C4'-P-C4' energy: -46.949 flat angles P-C4'-P energy: -28.640 tors. eta vs tors. theta energy: -36.027 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -478.505759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.505759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.857787 (E_RNA) where: Base-Base interactions energy: -307.539 where: short stacking energy: -142.073 Base-Backbone interact. energy: -0.496 local terms energy: -171.823216 where: bonds (distance) C4'-P energy: -38.476 bonds (distance) P-C4' energy: -43.024 flat angles C4'-P-C4' energy: -35.554 flat angles P-C4'-P energy: -16.939 tors. eta vs tors. theta energy: -37.831 Dist. restrs. and SS energy: 1.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -470.830052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.830052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.087494 (E_RNA) where: Base-Base interactions energy: -302.400 where: short stacking energy: -150.194 Base-Backbone interact. energy: -0.455 local terms energy: -170.232968 where: bonds (distance) C4'-P energy: -37.050 bonds (distance) P-C4' energy: -34.471 flat angles C4'-P-C4' energy: -40.260 flat angles P-C4'-P energy: -27.526 tors. eta vs tors. theta energy: -30.925 Dist. restrs. and SS energy: 2.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -423.134862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.134862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.339275 (E_RNA) where: Base-Base interactions energy: -272.889 where: short stacking energy: -135.448 Base-Backbone interact. energy: -0.486 local terms energy: -149.964374 where: bonds (distance) C4'-P energy: -31.451 bonds (distance) P-C4' energy: -31.742 flat angles C4'-P-C4' energy: -42.355 flat angles P-C4'-P energy: -22.108 tors. eta vs tors. theta energy: -22.307 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -448.558494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.558494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.083478 (E_RNA) where: Base-Base interactions energy: -284.073 where: short stacking energy: -132.706 Base-Backbone interact. energy: -0.875 local terms energy: -164.135154 where: bonds (distance) C4'-P energy: -40.139 bonds (distance) P-C4' energy: -34.257 flat angles C4'-P-C4' energy: -31.008 flat angles P-C4'-P energy: -24.745 tors. eta vs tors. theta energy: -33.985 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -734.100863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.100863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.647767 (E_RNA) where: Base-Base interactions energy: -484.990 where: short stacking energy: -233.401 Base-Backbone interact. energy: -2.155 local terms energy: -247.502797 where: bonds (distance) C4'-P energy: -53.604 bonds (distance) P-C4' energy: -48.998 flat angles C4'-P-C4' energy: -46.653 flat angles P-C4'-P energy: -33.999 tors. eta vs tors. theta energy: -64.249 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -656.643655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.643655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.176438 (E_RNA) where: Base-Base interactions energy: -424.831 where: short stacking energy: -204.607 Base-Backbone interact. energy: 0.066 local terms energy: -232.410653 where: bonds (distance) C4'-P energy: -41.194 bonds (distance) P-C4' energy: -44.452 flat angles C4'-P-C4' energy: -47.859 flat angles P-C4'-P energy: -39.896 tors. eta vs tors. theta energy: -59.010 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -659.779311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.779311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.319548 (E_RNA) where: Base-Base interactions energy: -425.605 where: short stacking energy: -199.131 Base-Backbone interact. energy: -1.423 local terms energy: -233.290919 where: bonds (distance) C4'-P energy: -39.286 bonds (distance) P-C4' energy: -52.013 flat angles C4'-P-C4' energy: -50.248 flat angles P-C4'-P energy: -34.867 tors. eta vs tors. theta energy: -56.877 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -600.651519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.651519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.147215 (E_RNA) where: Base-Base interactions energy: -396.718 where: short stacking energy: -181.488 Base-Backbone interact. energy: 0.805 local terms energy: -205.234536 where: bonds (distance) C4'-P energy: -35.187 bonds (distance) P-C4' energy: -44.675 flat angles C4'-P-C4' energy: -37.846 flat angles P-C4'-P energy: -31.888 tors. eta vs tors. theta energy: -55.639 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -558.144313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.144313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.580306 (E_RNA) where: Base-Base interactions energy: -371.454 where: short stacking energy: -173.099 Base-Backbone interact. energy: -0.907 local terms energy: -186.218677 where: bonds (distance) C4'-P energy: -35.522 bonds (distance) P-C4' energy: -42.637 flat angles C4'-P-C4' energy: -41.641 flat angles P-C4'-P energy: -27.850 tors. eta vs tors. theta energy: -38.569 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -508.948700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.948700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.509755 (E_RNA) where: Base-Base interactions energy: -303.600 where: short stacking energy: -139.864 Base-Backbone interact. energy: -0.747 local terms energy: -205.162785 where: bonds (distance) C4'-P energy: -46.549 bonds (distance) P-C4' energy: -43.066 flat angles C4'-P-C4' energy: -41.647 flat angles P-C4'-P energy: -32.812 tors. eta vs tors. theta energy: -41.089 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -507.673791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.673791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.027044 (E_RNA) where: Base-Base interactions energy: -324.884 where: short stacking energy: -150.621 Base-Backbone interact. energy: -0.174 local terms energy: -182.969939 where: bonds (distance) C4'-P energy: -30.900 bonds (distance) P-C4' energy: -44.667 flat angles C4'-P-C4' energy: -46.145 flat angles P-C4'-P energy: -25.346 tors. eta vs tors. theta energy: -35.912 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -465.680971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.680971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.925800 (E_RNA) where: Base-Base interactions energy: -280.543 where: short stacking energy: -133.273 Base-Backbone interact. energy: -0.844 local terms energy: -184.538639 where: bonds (distance) C4'-P energy: -32.457 bonds (distance) P-C4' energy: -43.448 flat angles C4'-P-C4' energy: -48.886 flat angles P-C4'-P energy: -21.626 tors. eta vs tors. theta energy: -38.123 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -440.556068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.556068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.858917 (E_RNA) where: Base-Base interactions energy: -265.354 where: short stacking energy: -123.625 Base-Backbone interact. energy: -0.649 local terms energy: -174.855589 where: bonds (distance) C4'-P energy: -36.336 bonds (distance) P-C4' energy: -42.184 flat angles C4'-P-C4' energy: -43.699 flat angles P-C4'-P energy: -26.483 tors. eta vs tors. theta energy: -26.154 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -406.914577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.914577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.031361 (E_RNA) where: Base-Base interactions energy: -241.559 where: short stacking energy: -114.827 Base-Backbone interact. energy: -0.295 local terms energy: -166.177433 where: bonds (distance) C4'-P energy: -34.470 bonds (distance) P-C4' energy: -52.525 flat angles C4'-P-C4' energy: -42.548 flat angles P-C4'-P energy: -13.902 tors. eta vs tors. theta energy: -22.732 Dist. restrs. and SS energy: 1.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -723.364686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.364686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.739529 (E_RNA) where: Base-Base interactions energy: -493.148 where: short stacking energy: -211.114 Base-Backbone interact. energy: -2.529 local terms energy: -228.062332 where: bonds (distance) C4'-P energy: -45.331 bonds (distance) P-C4' energy: -43.270 flat angles C4'-P-C4' energy: -48.508 flat angles P-C4'-P energy: -27.828 tors. eta vs tors. theta energy: -63.124 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -658.416549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.416549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.486647 (E_RNA) where: Base-Base interactions energy: -424.084 where: short stacking energy: -202.558 Base-Backbone interact. energy: -0.766 local terms energy: -233.637253 where: bonds (distance) C4'-P energy: -49.578 bonds (distance) P-C4' energy: -52.057 flat angles C4'-P-C4' energy: -44.247 flat angles P-C4'-P energy: -36.152 tors. eta vs tors. theta energy: -51.602 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -649.645939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.645939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.080321 (E_RNA) where: Base-Base interactions energy: -426.762 where: short stacking energy: -206.326 Base-Backbone interact. energy: -1.272 local terms energy: -222.046812 where: bonds (distance) C4'-P energy: -40.547 bonds (distance) P-C4' energy: -36.690 flat angles C4'-P-C4' energy: -47.322 flat angles P-C4'-P energy: -35.195 tors. eta vs tors. theta energy: -62.293 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -594.940592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.940592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.285621 (E_RNA) where: Base-Base interactions energy: -373.526 where: short stacking energy: -170.629 Base-Backbone interact. energy: 0.050 local terms energy: -221.809416 where: bonds (distance) C4'-P energy: -49.230 bonds (distance) P-C4' energy: -46.113 flat angles C4'-P-C4' energy: -48.707 flat angles P-C4'-P energy: -32.134 tors. eta vs tors. theta energy: -45.626 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -540.880788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.880788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.645512 (E_RNA) where: Base-Base interactions energy: -339.835 where: short stacking energy: -155.071 Base-Backbone interact. energy: -0.253 local terms energy: -201.557926 where: bonds (distance) C4'-P energy: -44.354 bonds (distance) P-C4' energy: -48.783 flat angles C4'-P-C4' energy: -40.140 flat angles P-C4'-P energy: -24.959 tors. eta vs tors. theta energy: -43.322 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -525.341233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.341233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.917388 (E_RNA) where: Base-Base interactions energy: -321.021 where: short stacking energy: -152.269 Base-Backbone interact. energy: -0.885 local terms energy: -204.011123 where: bonds (distance) C4'-P energy: -39.979 bonds (distance) P-C4' energy: -43.983 flat angles C4'-P-C4' energy: -45.773 flat angles P-C4'-P energy: -36.881 tors. eta vs tors. theta energy: -37.396 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -473.450811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.450811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.815968 (E_RNA) where: Base-Base interactions energy: -281.850 where: short stacking energy: -143.625 Base-Backbone interact. energy: -1.090 local terms energy: -191.876787 where: bonds (distance) C4'-P energy: -47.097 bonds (distance) P-C4' energy: -42.266 flat angles C4'-P-C4' energy: -39.842 flat angles P-C4'-P energy: -31.059 tors. eta vs tors. theta energy: -31.613 Dist. restrs. and SS energy: 1.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -457.509128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.509128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.297080 (E_RNA) where: Base-Base interactions energy: -285.933 where: short stacking energy: -147.895 Base-Backbone interact. energy: -0.679 local terms energy: -171.684974 where: bonds (distance) C4'-P energy: -40.236 bonds (distance) P-C4' energy: -39.780 flat angles C4'-P-C4' energy: -37.098 flat angles P-C4'-P energy: -24.156 tors. eta vs tors. theta energy: -30.415 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -437.514458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.514458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.157224 (E_RNA) where: Base-Base interactions energy: -264.719 where: short stacking energy: -130.093 Base-Backbone interact. energy: 0.318 local terms energy: -173.756482 where: bonds (distance) C4'-P energy: -35.980 bonds (distance) P-C4' energy: -45.116 flat angles C4'-P-C4' energy: -36.693 flat angles P-C4'-P energy: -27.356 tors. eta vs tors. theta energy: -28.611 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -413.527056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.527056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.734789 (E_RNA) where: Base-Base interactions energy: -252.609 where: short stacking energy: -117.323 Base-Backbone interact. energy: -1.424 local terms energy: -159.701598 where: bonds (distance) C4'-P energy: -35.553 bonds (distance) P-C4' energy: -39.419 flat angles C4'-P-C4' energy: -35.974 flat angles P-C4'-P energy: -29.437 tors. eta vs tors. theta energy: -19.318 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -715.057744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.057744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.266575 (E_RNA) where: Base-Base interactions energy: -474.267 where: short stacking energy: -211.158 Base-Backbone interact. energy: -0.743 local terms energy: -240.257116 where: bonds (distance) C4'-P energy: -45.832 bonds (distance) P-C4' energy: -45.914 flat angles C4'-P-C4' energy: -49.961 flat angles P-C4'-P energy: -31.038 tors. eta vs tors. theta energy: -67.511 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -677.610814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.610814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.183418 (E_RNA) where: Base-Base interactions energy: -430.985 where: short stacking energy: -192.524 Base-Backbone interact. energy: -0.249 local terms energy: -246.949095 where: bonds (distance) C4'-P energy: -49.654 bonds (distance) P-C4' energy: -42.433 flat angles C4'-P-C4' energy: -53.850 flat angles P-C4'-P energy: -38.976 tors. eta vs tors. theta energy: -62.037 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -612.962630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.962630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.058317 (E_RNA) where: Base-Base interactions energy: -390.709 where: short stacking energy: -183.597 Base-Backbone interact. energy: -0.466 local terms energy: -221.883624 where: bonds (distance) C4'-P energy: -46.538 bonds (distance) P-C4' energy: -50.960 flat angles C4'-P-C4' energy: -48.806 flat angles P-C4'-P energy: -24.990 tors. eta vs tors. theta energy: -50.590 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -608.169961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.169961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.974205 (E_RNA) where: Base-Base interactions energy: -382.883 where: short stacking energy: -175.462 Base-Backbone interact. energy: -0.241 local terms energy: -225.849861 where: bonds (distance) C4'-P energy: -48.955 bonds (distance) P-C4' energy: -50.823 flat angles C4'-P-C4' energy: -50.239 flat angles P-C4'-P energy: -31.218 tors. eta vs tors. theta energy: -44.616 Dist. restrs. and SS energy: 0.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -533.596130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.596130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.558050 (E_RNA) where: Base-Base interactions energy: -340.780 where: short stacking energy: -147.203 Base-Backbone interact. energy: 0.331 local terms energy: -195.109272 where: bonds (distance) C4'-P energy: -40.537 bonds (distance) P-C4' energy: -42.846 flat angles C4'-P-C4' energy: -43.429 flat angles P-C4'-P energy: -33.326 tors. eta vs tors. theta energy: -34.972 Dist. restrs. and SS energy: 1.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -539.737965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.737965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.929576 (E_RNA) where: Base-Base interactions energy: -315.528 where: short stacking energy: -156.001 Base-Backbone interact. energy: -0.330 local terms energy: -224.071984 where: bonds (distance) C4'-P energy: -49.055 bonds (distance) P-C4' energy: -46.861 flat angles C4'-P-C4' energy: -47.403 flat angles P-C4'-P energy: -37.559 tors. eta vs tors. theta energy: -43.194 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -483.473498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.473498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.608297 (E_RNA) where: Base-Base interactions energy: -310.522 where: short stacking energy: -145.698 Base-Backbone interact. energy: -0.401 local terms energy: -172.685348 where: bonds (distance) C4'-P energy: -40.445 bonds (distance) P-C4' energy: -43.299 flat angles C4'-P-C4' energy: -38.181 flat angles P-C4'-P energy: -16.665 tors. eta vs tors. theta energy: -34.095 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -448.950868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.950868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.471621 (E_RNA) where: Base-Base interactions energy: -259.508 where: short stacking energy: -126.799 Base-Backbone interact. energy: -0.550 local terms energy: -189.413694 where: bonds (distance) C4'-P energy: -35.992 bonds (distance) P-C4' energy: -52.129 flat angles C4'-P-C4' energy: -44.320 flat angles P-C4'-P energy: -27.824 tors. eta vs tors. theta energy: -29.149 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -445.407197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.407197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.083926 (E_RNA) where: Base-Base interactions energy: -264.597 where: short stacking energy: -131.661 Base-Backbone interact. energy: 1.366 local terms energy: -182.852815 where: bonds (distance) C4'-P energy: -34.572 bonds (distance) P-C4' energy: -44.184 flat angles C4'-P-C4' energy: -37.908 flat angles P-C4'-P energy: -38.565 tors. eta vs tors. theta energy: -27.624 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -425.200592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.200592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.473220 (E_RNA) where: Base-Base interactions energy: -257.065 where: short stacking energy: -130.086 Base-Backbone interact. energy: -1.127 local terms energy: -167.281029 where: bonds (distance) C4'-P energy: -41.216 bonds (distance) P-C4' energy: -25.819 flat angles C4'-P-C4' energy: -43.569 flat angles P-C4'-P energy: -31.114 tors. eta vs tors. theta energy: -25.563 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -716.449793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.449793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.631232 (E_RNA) where: Base-Base interactions energy: -469.762 where: short stacking energy: -207.744 Base-Backbone interact. energy: -2.792 local terms energy: -244.077406 where: bonds (distance) C4'-P energy: -55.806 bonds (distance) P-C4' energy: -42.390 flat angles C4'-P-C4' energy: -47.550 flat angles P-C4'-P energy: -34.336 tors. eta vs tors. theta energy: -63.995 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -677.602938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.602938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.996288 (E_RNA) where: Base-Base interactions energy: -429.350 where: short stacking energy: -211.133 Base-Backbone interact. energy: -0.210 local terms energy: -248.435621 where: bonds (distance) C4'-P energy: -53.188 bonds (distance) P-C4' energy: -51.056 flat angles C4'-P-C4' energy: -52.003 flat angles P-C4'-P energy: -27.420 tors. eta vs tors. theta energy: -64.768 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -625.921861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.921861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.396479 (E_RNA) where: Base-Base interactions energy: -397.362 where: short stacking energy: -193.912 Base-Backbone interact. energy: -0.319 local terms energy: -228.715484 where: bonds (distance) C4'-P energy: -45.439 bonds (distance) P-C4' energy: -43.708 flat angles C4'-P-C4' energy: -49.835 flat angles P-C4'-P energy: -32.181 tors. eta vs tors. theta energy: -57.553 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -619.778855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.778855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.524129 (E_RNA) where: Base-Base interactions energy: -390.706 where: short stacking energy: -186.261 Base-Backbone interact. energy: -0.957 local terms energy: -228.860995 where: bonds (distance) C4'-P energy: -44.079 bonds (distance) P-C4' energy: -50.129 flat angles C4'-P-C4' energy: -49.362 flat angles P-C4'-P energy: -30.943 tors. eta vs tors. theta energy: -54.348 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -538.970608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.970608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.788973 (E_RNA) where: Base-Base interactions energy: -327.510 where: short stacking energy: -161.122 Base-Backbone interact. energy: -0.617 local terms energy: -211.661398 where: bonds (distance) C4'-P energy: -44.715 bonds (distance) P-C4' energy: -36.880 flat angles C4'-P-C4' energy: -53.354 flat angles P-C4'-P energy: -33.384 tors. eta vs tors. theta energy: -43.329 Dist. restrs. and SS energy: 0.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -525.341203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.341203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.956490 (E_RNA) where: Base-Base interactions energy: -335.115 where: short stacking energy: -162.172 Base-Backbone interact. energy: 1.713 local terms energy: -192.554384 where: bonds (distance) C4'-P energy: -41.019 bonds (distance) P-C4' energy: -37.665 flat angles C4'-P-C4' energy: -42.941 flat angles P-C4'-P energy: -29.460 tors. eta vs tors. theta energy: -41.469 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -459.947730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.947730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.628703 (E_RNA) where: Base-Base interactions energy: -276.157 where: short stacking energy: -137.448 Base-Backbone interact. energy: -0.389 local terms energy: -184.082398 where: bonds (distance) C4'-P energy: -34.333 bonds (distance) P-C4' energy: -44.185 flat angles C4'-P-C4' energy: -46.699 flat angles P-C4'-P energy: -22.857 tors. eta vs tors. theta energy: -36.008 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -445.387660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.387660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.531452 (E_RNA) where: Base-Base interactions energy: -271.209 where: short stacking energy: -131.407 Base-Backbone interact. energy: -0.714 local terms energy: -175.608386 where: bonds (distance) C4'-P energy: -32.032 bonds (distance) P-C4' energy: -48.387 flat angles C4'-P-C4' energy: -41.014 flat angles P-C4'-P energy: -26.675 tors. eta vs tors. theta energy: -27.499 Dist. restrs. and SS energy: 2.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -453.162271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.162271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.667872 (E_RNA) where: Base-Base interactions energy: -267.748 where: short stacking energy: -129.327 Base-Backbone interact. energy: -1.760 local terms energy: -184.159892 where: bonds (distance) C4'-P energy: -43.542 bonds (distance) P-C4' energy: -42.315 flat angles C4'-P-C4' energy: -46.273 flat angles P-C4'-P energy: -25.532 tors. eta vs tors. theta energy: -26.497 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -405.328987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.328987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.427641 (E_RNA) where: Base-Base interactions energy: -256.650 where: short stacking energy: -120.382 Base-Backbone interact. energy: -0.895 local terms energy: -148.882752 where: bonds (distance) C4'-P energy: -34.621 bonds (distance) P-C4' energy: -41.040 flat angles C4'-P-C4' energy: -34.468 flat angles P-C4'-P energy: -13.047 tors. eta vs tors. theta energy: -25.706 Dist. restrs. and SS energy: 1.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -710.710228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.710228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.872780 (E_RNA) where: Base-Base interactions energy: -460.543 where: short stacking energy: -206.280 Base-Backbone interact. energy: -1.873 local terms energy: -248.456971 where: bonds (distance) C4'-P energy: -44.166 bonds (distance) P-C4' energy: -53.086 flat angles C4'-P-C4' energy: -49.871 flat angles P-C4'-P energy: -39.923 tors. eta vs tors. theta energy: -61.411 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -659.923635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.923635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.177543 (E_RNA) where: Base-Base interactions energy: -414.173 where: short stacking energy: -193.425 Base-Backbone interact. energy: 0.616 local terms energy: -246.621097 where: bonds (distance) C4'-P energy: -51.353 bonds (distance) P-C4' energy: -52.368 flat angles C4'-P-C4' energy: -48.741 flat angles P-C4'-P energy: -36.219 tors. eta vs tors. theta energy: -57.940 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -628.275493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.275493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.950280 (E_RNA) where: Base-Base interactions energy: -404.763 where: short stacking energy: -190.609 Base-Backbone interact. energy: 0.277 local terms energy: -224.464790 where: bonds (distance) C4'-P energy: -49.325 bonds (distance) P-C4' energy: -50.200 flat angles C4'-P-C4' energy: -49.101 flat angles P-C4'-P energy: -25.993 tors. eta vs tors. theta energy: -49.846 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -611.977719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.977719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.242327 (E_RNA) where: Base-Base interactions energy: -390.291 where: short stacking energy: -186.322 Base-Backbone interact. energy: -0.528 local terms energy: -221.423621 where: bonds (distance) C4'-P energy: -45.217 bonds (distance) P-C4' energy: -45.650 flat angles C4'-P-C4' energy: -45.889 flat angles P-C4'-P energy: -33.906 tors. eta vs tors. theta energy: -50.761 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -556.232272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.232272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.575356 (E_RNA) where: Base-Base interactions energy: -348.225 where: short stacking energy: -174.704 Base-Backbone interact. energy: -1.139 local terms energy: -209.210762 where: bonds (distance) C4'-P energy: -41.790 bonds (distance) P-C4' energy: -45.370 flat angles C4'-P-C4' energy: -38.781 flat angles P-C4'-P energy: -27.916 tors. eta vs tors. theta energy: -55.354 Dist. restrs. and SS energy: 2.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -494.137713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.137713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.001498 (E_RNA) where: Base-Base interactions energy: -302.884 where: short stacking energy: -152.204 Base-Backbone interact. energy: 0.187 local terms energy: -192.305215 where: bonds (distance) C4'-P energy: -37.493 bonds (distance) P-C4' energy: -49.390 flat angles C4'-P-C4' energy: -43.758 flat angles P-C4'-P energy: -24.860 tors. eta vs tors. theta energy: -36.805 Dist. restrs. and SS energy: 0.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -467.483825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.483825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.693944 (E_RNA) where: Base-Base interactions energy: -283.864 where: short stacking energy: -138.756 Base-Backbone interact. energy: -1.628 local terms energy: -182.202123 where: bonds (distance) C4'-P energy: -39.609 bonds (distance) P-C4' energy: -38.872 flat angles C4'-P-C4' energy: -47.221 flat angles P-C4'-P energy: -25.901 tors. eta vs tors. theta energy: -30.600 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -459.022609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.022609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.302979 (E_RNA) where: Base-Base interactions energy: -284.137 where: short stacking energy: -139.550 Base-Backbone interact. energy: -0.432 local terms energy: -175.733975 where: bonds (distance) C4'-P energy: -34.136 bonds (distance) P-C4' energy: -36.166 flat angles C4'-P-C4' energy: -38.099 flat angles P-C4'-P energy: -29.429 tors. eta vs tors. theta energy: -37.905 Dist. restrs. and SS energy: 1.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -450.712418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.712418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.991095 (E_RNA) where: Base-Base interactions energy: -286.940 where: short stacking energy: -133.854 Base-Backbone interact. energy: -0.257 local terms energy: -163.794799 where: bonds (distance) C4'-P energy: -33.414 bonds (distance) P-C4' energy: -45.703 flat angles C4'-P-C4' energy: -34.005 flat angles P-C4'-P energy: -21.994 tors. eta vs tors. theta energy: -28.679 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -426.308066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.308066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.151472 (E_RNA) where: Base-Base interactions energy: -258.670 where: short stacking energy: -121.093 Base-Backbone interact. energy: -0.582 local terms energy: -167.899337 where: bonds (distance) C4'-P energy: -41.227 bonds (distance) P-C4' energy: -39.752 flat angles C4'-P-C4' energy: -37.560 flat angles P-C4'-P energy: -20.666 tors. eta vs tors. theta energy: -28.694 Dist. restrs. and SS energy: 0.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -721.729502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.729502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.093788 (E_RNA) where: Base-Base interactions energy: -466.433 where: short stacking energy: -224.796 Base-Backbone interact. energy: -3.452 local terms energy: -252.209110 where: bonds (distance) C4'-P energy: -46.292 bonds (distance) P-C4' energy: -40.799 flat angles C4'-P-C4' energy: -53.041 flat angles P-C4'-P energy: -38.153 tors. eta vs tors. theta energy: -73.925 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -670.136631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.136631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.273405 (E_RNA) where: Base-Base interactions energy: -432.337 where: short stacking energy: -202.398 Base-Backbone interact. energy: -0.958 local terms energy: -236.978341 where: bonds (distance) C4'-P energy: -43.469 bonds (distance) P-C4' energy: -51.973 flat angles C4'-P-C4' energy: -53.587 flat angles P-C4'-P energy: -34.236 tors. eta vs tors. theta energy: -53.714 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -639.841908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.841908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.232724 (E_RNA) where: Base-Base interactions energy: -413.491 where: short stacking energy: -211.483 Base-Backbone interact. energy: -0.934 local terms energy: -226.807682 where: bonds (distance) C4'-P energy: -41.322 bonds (distance) P-C4' energy: -44.494 flat angles C4'-P-C4' energy: -50.997 flat angles P-C4'-P energy: -31.674 tors. eta vs tors. theta energy: -58.320 Dist. restrs. and SS energy: 1.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -597.896498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.896498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.166992 (E_RNA) where: Base-Base interactions energy: -374.013 where: short stacking energy: -177.036 Base-Backbone interact. energy: -2.249 local terms energy: -221.905692 where: bonds (distance) C4'-P energy: -44.013 bonds (distance) P-C4' energy: -50.427 flat angles C4'-P-C4' energy: -49.376 flat angles P-C4'-P energy: -26.931 tors. eta vs tors. theta energy: -51.158 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -527.898861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.898861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.255232 (E_RNA) where: Base-Base interactions energy: -321.232 where: short stacking energy: -159.878 Base-Backbone interact. energy: -0.977 local terms energy: -206.046362 where: bonds (distance) C4'-P energy: -42.773 bonds (distance) P-C4' energy: -38.051 flat angles C4'-P-C4' energy: -44.980 flat angles P-C4'-P energy: -33.709 tors. eta vs tors. theta energy: -46.533 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -483.964958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.964958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.090967 (E_RNA) where: Base-Base interactions energy: -300.972 where: short stacking energy: -135.829 Base-Backbone interact. energy: -0.693 local terms energy: -182.425645 where: bonds (distance) C4'-P energy: -51.958 bonds (distance) P-C4' energy: -38.716 flat angles C4'-P-C4' energy: -39.352 flat angles P-C4'-P energy: -18.147 tors. eta vs tors. theta energy: -34.252 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -484.430191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.430191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.861753 (E_RNA) where: Base-Base interactions energy: -294.068 where: short stacking energy: -131.122 Base-Backbone interact. energy: -0.305 local terms energy: -190.488408 where: bonds (distance) C4'-P energy: -30.287 bonds (distance) P-C4' energy: -54.079 flat angles C4'-P-C4' energy: -44.220 flat angles P-C4'-P energy: -33.026 tors. eta vs tors. theta energy: -28.876 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -444.007872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.007872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.704090 (E_RNA) where: Base-Base interactions energy: -279.107 where: short stacking energy: -134.859 Base-Backbone interact. energy: 1.548 local terms energy: -167.144643 where: bonds (distance) C4'-P energy: -35.040 bonds (distance) P-C4' energy: -42.246 flat angles C4'-P-C4' energy: -41.480 flat angles P-C4'-P energy: -18.805 tors. eta vs tors. theta energy: -29.574 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -441.589356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.589356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.020855 (E_RNA) where: Base-Base interactions energy: -262.777 where: short stacking energy: -108.858 Base-Backbone interact. energy: -1.706 local terms energy: -177.538289 where: bonds (distance) C4'-P energy: -44.332 bonds (distance) P-C4' energy: -42.245 flat angles C4'-P-C4' energy: -43.929 flat angles P-C4'-P energy: -21.271 tors. eta vs tors. theta energy: -25.760 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -410.909442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.909442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.339634 (E_RNA) where: Base-Base interactions energy: -259.135 where: short stacking energy: -113.618 Base-Backbone interact. energy: -1.499 local terms energy: -150.705871 where: bonds (distance) C4'-P energy: -31.305 bonds (distance) P-C4' energy: -44.575 flat angles C4'-P-C4' energy: -30.608 flat angles P-C4'-P energy: -23.241 tors. eta vs tors. theta energy: -20.976 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -707.887547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.887547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.176447 (E_RNA) where: Base-Base interactions energy: -466.658 where: short stacking energy: -202.389 Base-Backbone interact. energy: 1.723 local terms energy: -243.240721 where: bonds (distance) C4'-P energy: -44.069 bonds (distance) P-C4' energy: -51.031 flat angles C4'-P-C4' energy: -50.984 flat angles P-C4'-P energy: -34.722 tors. eta vs tors. theta energy: -62.435 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -682.172280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.172280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.339893 (E_RNA) where: Base-Base interactions energy: -438.967 where: short stacking energy: -221.161 Base-Backbone interact. energy: -0.607 local terms energy: -242.766356 where: bonds (distance) C4'-P energy: -47.451 bonds (distance) P-C4' energy: -45.753 flat angles C4'-P-C4' energy: -48.201 flat angles P-C4'-P energy: -32.584 tors. eta vs tors. theta energy: -68.776 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -617.387853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.387853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.132679 (E_RNA) where: Base-Base interactions energy: -398.066 where: short stacking energy: -180.766 Base-Backbone interact. energy: 1.518 local terms energy: -221.584393 where: bonds (distance) C4'-P energy: -45.925 bonds (distance) P-C4' energy: -39.180 flat angles C4'-P-C4' energy: -52.934 flat angles P-C4'-P energy: -31.641 tors. eta vs tors. theta energy: -51.904 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -598.446987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.446987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.533042 (E_RNA) where: Base-Base interactions energy: -396.543 where: short stacking energy: -177.009 Base-Backbone interact. energy: 0.865 local terms energy: -202.855384 where: bonds (distance) C4'-P energy: -38.776 bonds (distance) P-C4' energy: -40.262 flat angles C4'-P-C4' energy: -45.900 flat angles P-C4'-P energy: -32.160 tors. eta vs tors. theta energy: -45.757 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -528.090531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.090531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.369804 (E_RNA) where: Base-Base interactions energy: -344.205 where: short stacking energy: -150.214 Base-Backbone interact. energy: -0.489 local terms energy: -184.676446 where: bonds (distance) C4'-P energy: -30.104 bonds (distance) P-C4' energy: -47.182 flat angles C4'-P-C4' energy: -41.063 flat angles P-C4'-P energy: -24.689 tors. eta vs tors. theta energy: -41.639 Dist. restrs. and SS energy: 1.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -516.031677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.031677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.850877 (E_RNA) where: Base-Base interactions energy: -313.839 where: short stacking energy: -168.154 Base-Backbone interact. energy: -1.087 local terms energy: -201.924536 where: bonds (distance) C4'-P energy: -49.083 bonds (distance) P-C4' energy: -33.788 flat angles C4'-P-C4' energy: -48.847 flat angles P-C4'-P energy: -28.800 tors. eta vs tors. theta energy: -41.407 Dist. restrs. and SS energy: 0.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -499.619599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.619599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.088285 (E_RNA) where: Base-Base interactions energy: -305.687 where: short stacking energy: -166.361 Base-Backbone interact. energy: -0.115 local terms energy: -194.286345 where: bonds (distance) C4'-P energy: -40.202 bonds (distance) P-C4' energy: -36.619 flat angles C4'-P-C4' energy: -43.765 flat angles P-C4'-P energy: -26.746 tors. eta vs tors. theta energy: -46.955 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -453.826540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.826540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.204023 (E_RNA) where: Base-Base interactions energy: -276.015 where: short stacking energy: -131.475 Base-Backbone interact. energy: 1.007 local terms energy: -179.195512 where: bonds (distance) C4'-P energy: -31.375 bonds (distance) P-C4' energy: -41.596 flat angles C4'-P-C4' energy: -47.843 flat angles P-C4'-P energy: -29.309 tors. eta vs tors. theta energy: -29.073 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -429.264148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.264148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.906729 (E_RNA) where: Base-Base interactions energy: -270.840 where: short stacking energy: -110.881 Base-Backbone interact. energy: 0.679 local terms energy: -159.745414 where: bonds (distance) C4'-P energy: -43.241 bonds (distance) P-C4' energy: -34.883 flat angles C4'-P-C4' energy: -43.493 flat angles P-C4'-P energy: -17.411 tors. eta vs tors. theta energy: -20.718 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -425.393468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.393468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.823398 (E_RNA) where: Base-Base interactions energy: -266.221 where: short stacking energy: -119.266 Base-Backbone interact. energy: 1.259 local terms energy: -160.860639 where: bonds (distance) C4'-P energy: -42.838 bonds (distance) P-C4' energy: -43.661 flat angles C4'-P-C4' energy: -25.671 flat angles P-C4'-P energy: -20.931 tors. eta vs tors. theta energy: -27.760 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -728.552502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.552502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.644051 (E_RNA) where: Base-Base interactions energy: -490.752 where: short stacking energy: -205.630 Base-Backbone interact. energy: -2.307 local terms energy: -235.584175 where: bonds (distance) C4'-P energy: -44.519 bonds (distance) P-C4' energy: -45.715 flat angles C4'-P-C4' energy: -49.016 flat angles P-C4'-P energy: -32.675 tors. eta vs tors. theta energy: -63.658 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -667.207630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.207630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.518076 (E_RNA) where: Base-Base interactions energy: -443.579 where: short stacking energy: -198.503 Base-Backbone interact. energy: -0.009 local terms energy: -223.929994 where: bonds (distance) C4'-P energy: -41.548 bonds (distance) P-C4' energy: -49.917 flat angles C4'-P-C4' energy: -50.477 flat angles P-C4'-P energy: -24.082 tors. eta vs tors. theta energy: -57.906 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -626.380004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.380004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.353669 (E_RNA) where: Base-Base interactions energy: -396.205 where: short stacking energy: -190.471 Base-Backbone interact. energy: -0.327 local terms energy: -231.821833 where: bonds (distance) C4'-P energy: -50.700 bonds (distance) P-C4' energy: -44.802 flat angles C4'-P-C4' energy: -47.862 flat angles P-C4'-P energy: -27.906 tors. eta vs tors. theta energy: -60.552 Dist. restrs. and SS energy: 1.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -599.267241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.267241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.500921 (E_RNA) where: Base-Base interactions energy: -396.240 where: short stacking energy: -164.661 Base-Backbone interact. energy: 1.277 local terms energy: -204.537992 where: bonds (distance) C4'-P energy: -48.844 bonds (distance) P-C4' energy: -44.989 flat angles C4'-P-C4' energy: -49.599 flat angles P-C4'-P energy: -25.576 tors. eta vs tors. theta energy: -35.530 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -547.823414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.823414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.288221 (E_RNA) where: Base-Base interactions energy: -344.456 where: short stacking energy: -179.656 Base-Backbone interact. energy: -0.734 local terms energy: -203.097777 where: bonds (distance) C4'-P energy: -45.076 bonds (distance) P-C4' energy: -41.323 flat angles C4'-P-C4' energy: -41.044 flat angles P-C4'-P energy: -28.151 tors. eta vs tors. theta energy: -47.503 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -542.919106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.919106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.090626 (E_RNA) where: Base-Base interactions energy: -337.043 where: short stacking energy: -158.610 Base-Backbone interact. energy: -0.407 local terms energy: -205.640588 where: bonds (distance) C4'-P energy: -35.608 bonds (distance) P-C4' energy: -36.520 flat angles C4'-P-C4' energy: -50.864 flat angles P-C4'-P energy: -32.552 tors. eta vs tors. theta energy: -50.097 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -489.000906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.000906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.335220 (E_RNA) where: Base-Base interactions energy: -296.788 where: short stacking energy: -142.718 Base-Backbone interact. energy: -0.910 local terms energy: -191.637319 where: bonds (distance) C4'-P energy: -41.506 bonds (distance) P-C4' energy: -37.471 flat angles C4'-P-C4' energy: -43.824 flat angles P-C4'-P energy: -25.519 tors. eta vs tors. theta energy: -43.318 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -481.314458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.314458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.691084 (E_RNA) where: Base-Base interactions energy: -295.476 where: short stacking energy: -145.083 Base-Backbone interact. energy: -0.483 local terms energy: -185.732779 where: bonds (distance) C4'-P energy: -41.400 bonds (distance) P-C4' energy: -36.209 flat angles C4'-P-C4' energy: -46.715 flat angles P-C4'-P energy: -28.490 tors. eta vs tors. theta energy: -32.919 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -456.535863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.535863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.595803 (E_RNA) where: Base-Base interactions energy: -278.641 where: short stacking energy: -125.422 Base-Backbone interact. energy: 4.332 local terms energy: -182.287212 where: bonds (distance) C4'-P energy: -43.776 bonds (distance) P-C4' energy: -37.390 flat angles C4'-P-C4' energy: -46.371 flat angles P-C4'-P energy: -31.233 tors. eta vs tors. theta energy: -23.518 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -442.982162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.982162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.459025 (E_RNA) where: Base-Base interactions energy: -272.948 where: short stacking energy: -122.990 Base-Backbone interact. energy: -2.186 local terms energy: -168.325877 where: bonds (distance) C4'-P energy: -33.921 bonds (distance) P-C4' energy: -37.339 flat angles C4'-P-C4' energy: -41.167 flat angles P-C4'-P energy: -33.040 tors. eta vs tors. theta energy: -22.859 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -729.130297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.130297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.863323 (E_RNA) where: Base-Base interactions energy: -471.399 where: short stacking energy: -219.658 Base-Backbone interact. energy: -1.298 local terms energy: -257.166798 where: bonds (distance) C4'-P energy: -46.954 bonds (distance) P-C4' energy: -51.157 flat angles C4'-P-C4' energy: -57.511 flat angles P-C4'-P energy: -31.849 tors. eta vs tors. theta energy: -69.696 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -665.890593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.890593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.689800 (E_RNA) where: Base-Base interactions energy: -432.257 where: short stacking energy: -207.401 Base-Backbone interact. energy: -1.830 local terms energy: -232.602876 where: bonds (distance) C4'-P energy: -37.572 bonds (distance) P-C4' energy: -48.106 flat angles C4'-P-C4' energy: -56.040 flat angles P-C4'-P energy: -34.269 tors. eta vs tors. theta energy: -56.616 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -635.120753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.120753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.951134 (E_RNA) where: Base-Base interactions energy: -406.284 where: short stacking energy: -194.066 Base-Backbone interact. energy: -1.262 local terms energy: -228.404291 where: bonds (distance) C4'-P energy: -49.503 bonds (distance) P-C4' energy: -46.634 flat angles C4'-P-C4' energy: -41.952 flat angles P-C4'-P energy: -31.884 tors. eta vs tors. theta energy: -58.431 Dist. restrs. and SS energy: 0.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -598.336733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.336733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.480783 (E_RNA) where: Base-Base interactions energy: -380.998 where: short stacking energy: -171.473 Base-Backbone interact. energy: 0.346 local terms energy: -217.829362 where: bonds (distance) C4'-P energy: -47.827 bonds (distance) P-C4' energy: -46.085 flat angles C4'-P-C4' energy: -41.219 flat angles P-C4'-P energy: -28.909 tors. eta vs tors. theta energy: -53.790 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -542.076978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.076978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.243336 (E_RNA) where: Base-Base interactions energy: -328.895 where: short stacking energy: -151.857 Base-Backbone interact. energy: 2.064 local terms energy: -215.412489 where: bonds (distance) C4'-P energy: -49.067 bonds (distance) P-C4' energy: -39.954 flat angles C4'-P-C4' energy: -55.377 flat angles P-C4'-P energy: -33.162 tors. eta vs tors. theta energy: -37.853 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -512.308164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.308164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.577878 (E_RNA) where: Base-Base interactions energy: -309.624 where: short stacking energy: -142.017 Base-Backbone interact. energy: 0.531 local terms energy: -203.485007 where: bonds (distance) C4'-P energy: -44.285 bonds (distance) P-C4' energy: -41.706 flat angles C4'-P-C4' energy: -55.211 flat angles P-C4'-P energy: -31.983 tors. eta vs tors. theta energy: -30.300 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -492.299406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.299406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.941502 (E_RNA) where: Base-Base interactions energy: -291.482 where: short stacking energy: -137.943 Base-Backbone interact. energy: -0.411 local terms energy: -201.049095 where: bonds (distance) C4'-P energy: -38.897 bonds (distance) P-C4' energy: -44.962 flat angles C4'-P-C4' energy: -44.821 flat angles P-C4'-P energy: -35.026 tors. eta vs tors. theta energy: -37.343 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -455.529092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.529092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.120616 (E_RNA) where: Base-Base interactions energy: -292.830 where: short stacking energy: -117.464 Base-Backbone interact. energy: -0.209 local terms energy: -163.081461 where: bonds (distance) C4'-P energy: -41.837 bonds (distance) P-C4' energy: -40.381 flat angles C4'-P-C4' energy: -38.908 flat angles P-C4'-P energy: -19.619 tors. eta vs tors. theta energy: -22.337 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -486.673639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.673639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.778799 (E_RNA) where: Base-Base interactions energy: -309.528 where: short stacking energy: -157.025 Base-Backbone interact. energy: 1.667 local terms energy: -178.918019 where: bonds (distance) C4'-P energy: -28.962 bonds (distance) P-C4' energy: -36.812 flat angles C4'-P-C4' energy: -46.981 flat angles P-C4'-P energy: -27.035 tors. eta vs tors. theta energy: -39.128 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -410.001763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.001763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.115306 (E_RNA) where: Base-Base interactions energy: -241.709 where: short stacking energy: -110.673 Base-Backbone interact. energy: -1.272 local terms energy: -167.134287 where: bonds (distance) C4'-P energy: -43.728 bonds (distance) P-C4' energy: -44.724 flat angles C4'-P-C4' energy: -33.509 flat angles P-C4'-P energy: -24.489 tors. eta vs tors. theta energy: -20.685 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -749.616832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.616832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.901419 (E_RNA) where: Base-Base interactions energy: -488.440 where: short stacking energy: -211.305 Base-Backbone interact. energy: -1.272 local terms energy: -260.189715 where: bonds (distance) C4'-P energy: -53.765 bonds (distance) P-C4' energy: -48.478 flat angles C4'-P-C4' energy: -44.681 flat angles P-C4'-P energy: -36.619 tors. eta vs tors. theta energy: -76.646 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -652.982164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.982164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.316531 (E_RNA) where: Base-Base interactions energy: -414.208 where: short stacking energy: -198.436 Base-Backbone interact. energy: -0.143 local terms energy: -238.965483 where: bonds (distance) C4'-P energy: -52.001 bonds (distance) P-C4' energy: -47.245 flat angles C4'-P-C4' energy: -50.108 flat angles P-C4'-P energy: -37.220 tors. eta vs tors. theta energy: -52.392 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -637.550877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.550877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.396881 (E_RNA) where: Base-Base interactions energy: -427.792 where: short stacking energy: -203.410 Base-Backbone interact. energy: -0.618 local terms energy: -210.986894 where: bonds (distance) C4'-P energy: -37.286 bonds (distance) P-C4' energy: -38.365 flat angles C4'-P-C4' energy: -51.051 flat angles P-C4'-P energy: -31.365 tors. eta vs tors. theta energy: -52.920 Dist. restrs. and SS energy: 1.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -597.699353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.699353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.366503 (E_RNA) where: Base-Base interactions energy: -388.913 where: short stacking energy: -179.202 Base-Backbone interact. energy: -1.378 local terms energy: -208.075504 where: bonds (distance) C4'-P energy: -46.713 bonds (distance) P-C4' energy: -37.556 flat angles C4'-P-C4' energy: -45.231 flat angles P-C4'-P energy: -34.347 tors. eta vs tors. theta energy: -44.227 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -549.816227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.816227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.473816 (E_RNA) where: Base-Base interactions energy: -338.981 where: short stacking energy: -169.213 Base-Backbone interact. energy: -0.977 local terms energy: -210.515962 where: bonds (distance) C4'-P energy: -42.213 bonds (distance) P-C4' energy: -49.362 flat angles C4'-P-C4' energy: -43.890 flat angles P-C4'-P energy: -32.964 tors. eta vs tors. theta energy: -42.087 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -499.416890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.416890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.774941 (E_RNA) where: Base-Base interactions energy: -311.545 where: short stacking energy: -142.332 Base-Backbone interact. energy: 1.372 local terms energy: -189.602383 where: bonds (distance) C4'-P energy: -36.994 bonds (distance) P-C4' energy: -47.436 flat angles C4'-P-C4' energy: -44.694 flat angles P-C4'-P energy: -23.174 tors. eta vs tors. theta energy: -37.305 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -473.318904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.318904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.275049 (E_RNA) where: Base-Base interactions energy: -289.734 where: short stacking energy: -124.333 Base-Backbone interact. energy: 1.022 local terms energy: -185.562669 where: bonds (distance) C4'-P energy: -36.841 bonds (distance) P-C4' energy: -53.505 flat angles C4'-P-C4' energy: -39.247 flat angles P-C4'-P energy: -32.135 tors. eta vs tors. theta energy: -23.836 Dist. restrs. and SS energy: 0.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -470.031803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.031803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.326780 (E_RNA) where: Base-Base interactions energy: -283.522 where: short stacking energy: -150.015 Base-Backbone interact. energy: 0.572 local terms energy: -188.376736 where: bonds (distance) C4'-P energy: -35.556 bonds (distance) P-C4' energy: -49.485 flat angles C4'-P-C4' energy: -44.117 flat angles P-C4'-P energy: -24.062 tors. eta vs tors. theta energy: -35.157 Dist. restrs. and SS energy: 1.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -461.111165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.111165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.666066 (E_RNA) where: Base-Base interactions energy: -271.932 where: short stacking energy: -125.905 Base-Backbone interact. energy: -0.995 local terms energy: -188.739883 where: bonds (distance) C4'-P energy: -39.490 bonds (distance) P-C4' energy: -35.960 flat angles C4'-P-C4' energy: -46.396 flat angles P-C4'-P energy: -26.824 tors. eta vs tors. theta energy: -40.070 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -421.846725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.846725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.229548 (E_RNA) where: Base-Base interactions energy: -263.794 where: short stacking energy: -110.679 Base-Backbone interact. energy: -1.523 local terms energy: -156.912213 where: bonds (distance) C4'-P energy: -37.628 bonds (distance) P-C4' energy: -33.256 flat angles C4'-P-C4' energy: -33.675 flat angles P-C4'-P energy: -34.070 tors. eta vs tors. theta energy: -18.283 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -737.095598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.095598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.315676 (E_RNA) where: Base-Base interactions energy: -486.184 where: short stacking energy: -211.936 Base-Backbone interact. energy: -1.916 local terms energy: -249.215617 where: bonds (distance) C4'-P energy: -46.723 bonds (distance) P-C4' energy: -48.770 flat angles C4'-P-C4' energy: -49.885 flat angles P-C4'-P energy: -38.603 tors. eta vs tors. theta energy: -65.234 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -665.591499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.591499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.001981 (E_RNA) where: Base-Base interactions energy: -444.348 where: short stacking energy: -208.313 Base-Backbone interact. energy: -0.544 local terms energy: -221.109818 where: bonds (distance) C4'-P energy: -45.459 bonds (distance) P-C4' energy: -48.348 flat angles C4'-P-C4' energy: -40.171 flat angles P-C4'-P energy: -31.115 tors. eta vs tors. theta energy: -56.017 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -639.705235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.705235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.803000 (E_RNA) where: Base-Base interactions energy: -407.476 where: short stacking energy: -209.528 Base-Backbone interact. energy: -0.430 local terms energy: -231.896628 where: bonds (distance) C4'-P energy: -42.635 bonds (distance) P-C4' energy: -48.647 flat angles C4'-P-C4' energy: -45.134 flat angles P-C4'-P energy: -33.838 tors. eta vs tors. theta energy: -61.643 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -576.327126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.327126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.608634 (E_RNA) where: Base-Base interactions energy: -362.243 where: short stacking energy: -165.017 Base-Backbone interact. energy: -1.058 local terms energy: -213.307211 where: bonds (distance) C4'-P energy: -44.175 bonds (distance) P-C4' energy: -48.451 flat angles C4'-P-C4' energy: -46.910 flat angles P-C4'-P energy: -33.393 tors. eta vs tors. theta energy: -40.378 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -532.777014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.777014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.645678 (E_RNA) where: Base-Base interactions energy: -327.887 where: short stacking energy: -161.633 Base-Backbone interact. energy: -0.305 local terms energy: -205.453856 where: bonds (distance) C4'-P energy: -47.822 bonds (distance) P-C4' energy: -44.656 flat angles C4'-P-C4' energy: -47.637 flat angles P-C4'-P energy: -28.802 tors. eta vs tors. theta energy: -36.537 Dist. restrs. and SS energy: 0.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -496.790768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.790768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.601312 (E_RNA) where: Base-Base interactions energy: -298.004 where: short stacking energy: -143.507 Base-Backbone interact. energy: 0.045 local terms energy: -199.642909 where: bonds (distance) C4'-P energy: -43.459 bonds (distance) P-C4' energy: -40.788 flat angles C4'-P-C4' energy: -38.485 flat angles P-C4'-P energy: -33.948 tors. eta vs tors. theta energy: -42.963 Dist. restrs. and SS energy: 0.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -470.960238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.960238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.293054 (E_RNA) where: Base-Base interactions energy: -292.403 where: short stacking energy: -138.235 Base-Backbone interact. energy: 2.764 local terms energy: -181.653247 where: bonds (distance) C4'-P energy: -36.911 bonds (distance) P-C4' energy: -40.026 flat angles C4'-P-C4' energy: -48.090 flat angles P-C4'-P energy: -28.327 tors. eta vs tors. theta energy: -28.299 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -472.653952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.653952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.160746 (E_RNA) where: Base-Base interactions energy: -305.623 where: short stacking energy: -154.416 Base-Backbone interact. energy: 2.257 local terms energy: -169.794227 where: bonds (distance) C4'-P energy: -30.001 bonds (distance) P-C4' energy: -32.685 flat angles C4'-P-C4' energy: -33.636 flat angles P-C4'-P energy: -30.330 tors. eta vs tors. theta energy: -43.142 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -432.493850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.493850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.855079 (E_RNA) where: Base-Base interactions energy: -279.083 where: short stacking energy: -124.693 Base-Backbone interact. energy: -0.337 local terms energy: -153.434509 where: bonds (distance) C4'-P energy: -41.127 bonds (distance) P-C4' energy: -32.142 flat angles C4'-P-C4' energy: -28.507 flat angles P-C4'-P energy: -30.568 tors. eta vs tors. theta energy: -21.091 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -425.003709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.003709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.314145 (E_RNA) where: Base-Base interactions energy: -264.928 where: short stacking energy: -128.449 Base-Backbone interact. energy: -2.103 local terms energy: -158.283050 where: bonds (distance) C4'-P energy: -35.485 bonds (distance) P-C4' energy: -37.528 flat angles C4'-P-C4' energy: -36.604 flat angles P-C4'-P energy: -26.092 tors. eta vs tors. theta energy: -22.575 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -730.858050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.858050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.239814 (E_RNA) where: Base-Base interactions energy: -488.821 where: short stacking energy: -220.043 Base-Backbone interact. energy: -2.190 local terms energy: -240.228174 where: bonds (distance) C4'-P energy: -47.714 bonds (distance) P-C4' energy: -48.617 flat angles C4'-P-C4' energy: -51.271 flat angles P-C4'-P energy: -28.806 tors. eta vs tors. theta energy: -63.821 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -675.117088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.117088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.299016 (E_RNA) where: Base-Base interactions energy: -450.548 where: short stacking energy: -217.806 Base-Backbone interact. energy: -0.922 local terms energy: -223.829307 where: bonds (distance) C4'-P energy: -39.783 bonds (distance) P-C4' energy: -38.601 flat angles C4'-P-C4' energy: -53.115 flat angles P-C4'-P energy: -27.966 tors. eta vs tors. theta energy: -64.365 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -616.525487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.525487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.576801 (E_RNA) where: Base-Base interactions energy: -385.857 where: short stacking energy: -188.231 Base-Backbone interact. energy: -0.720 local terms energy: -230.999767 where: bonds (distance) C4'-P energy: -44.396 bonds (distance) P-C4' energy: -48.137 flat angles C4'-P-C4' energy: -48.859 flat angles P-C4'-P energy: -37.684 tors. eta vs tors. theta energy: -51.923 Dist. restrs. and SS energy: 1.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -598.094708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.094708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.655006 (E_RNA) where: Base-Base interactions energy: -383.050 where: short stacking energy: -182.153 Base-Backbone interact. energy: -0.010 local terms energy: -215.594734 where: bonds (distance) C4'-P energy: -42.712 bonds (distance) P-C4' energy: -32.673 flat angles C4'-P-C4' energy: -49.915 flat angles P-C4'-P energy: -33.275 tors. eta vs tors. theta energy: -57.019 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -535.663181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.663181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.904829 (E_RNA) where: Base-Base interactions energy: -325.842 where: short stacking energy: -142.158 Base-Backbone interact. energy: -0.514 local terms energy: -209.548334 where: bonds (distance) C4'-P energy: -47.210 bonds (distance) P-C4' energy: -48.526 flat angles C4'-P-C4' energy: -41.997 flat angles P-C4'-P energy: -31.182 tors. eta vs tors. theta energy: -40.633 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -509.571005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.571005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.841566 (E_RNA) where: Base-Base interactions energy: -319.316 where: short stacking energy: -161.697 Base-Backbone interact. energy: -0.754 local terms energy: -189.772145 where: bonds (distance) C4'-P energy: -39.697 bonds (distance) P-C4' energy: -41.620 flat angles C4'-P-C4' energy: -48.627 flat angles P-C4'-P energy: -23.982 tors. eta vs tors. theta energy: -35.847 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -487.993242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.993242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.425053 (E_RNA) where: Base-Base interactions energy: -294.985 where: short stacking energy: -143.008 Base-Backbone interact. energy: -0.858 local terms energy: -192.582256 where: bonds (distance) C4'-P energy: -35.018 bonds (distance) P-C4' energy: -40.603 flat angles C4'-P-C4' energy: -41.106 flat angles P-C4'-P energy: -38.132 tors. eta vs tors. theta energy: -37.724 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -443.727433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.727433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.083631 (E_RNA) where: Base-Base interactions energy: -256.712 where: short stacking energy: -124.183 Base-Backbone interact. energy: -1.009 local terms energy: -187.362839 where: bonds (distance) C4'-P energy: -46.739 bonds (distance) P-C4' energy: -40.776 flat angles C4'-P-C4' energy: -45.126 flat angles P-C4'-P energy: -29.453 tors. eta vs tors. theta energy: -25.268 Dist. restrs. and SS energy: 1.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -437.979620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.979620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.740238 (E_RNA) where: Base-Base interactions energy: -262.693 where: short stacking energy: -126.622 Base-Backbone interact. energy: -0.790 local terms energy: -175.256625 where: bonds (distance) C4'-P energy: -28.487 bonds (distance) P-C4' energy: -45.822 flat angles C4'-P-C4' energy: -45.802 flat angles P-C4'-P energy: -20.547 tors. eta vs tors. theta energy: -34.599 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -413.143446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.143446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.179420 (E_RNA) where: Base-Base interactions energy: -264.615 where: short stacking energy: -125.345 Base-Backbone interact. energy: -0.851 local terms energy: -147.713499 where: bonds (distance) C4'-P energy: -35.762 bonds (distance) P-C4' energy: -28.794 flat angles C4'-P-C4' energy: -32.710 flat angles P-C4'-P energy: -22.544 tors. eta vs tors. theta energy: -27.904 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -735.170961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.170961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.675254 (E_RNA) where: Base-Base interactions energy: -480.972 where: short stacking energy: -226.811 Base-Backbone interact. energy: -2.024 local terms energy: -252.679131 where: bonds (distance) C4'-P energy: -46.962 bonds (distance) P-C4' energy: -49.660 flat angles C4'-P-C4' energy: -48.269 flat angles P-C4'-P energy: -37.354 tors. eta vs tors. theta energy: -70.435 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -678.968885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.968885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.321644 (E_RNA) where: Base-Base interactions energy: -436.212 where: short stacking energy: -218.629 Base-Backbone interact. energy: -1.708 local terms energy: -241.401557 where: bonds (distance) C4'-P energy: -41.608 bonds (distance) P-C4' energy: -48.950 flat angles C4'-P-C4' energy: -49.974 flat angles P-C4'-P energy: -35.838 tors. eta vs tors. theta energy: -65.032 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -634.627487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.627487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.647461 (E_RNA) where: Base-Base interactions energy: -412.142 where: short stacking energy: -184.136 Base-Backbone interact. energy: -0.773 local terms energy: -222.732657 where: bonds (distance) C4'-P energy: -50.715 bonds (distance) P-C4' energy: -42.207 flat angles C4'-P-C4' energy: -50.795 flat angles P-C4'-P energy: -29.125 tors. eta vs tors. theta energy: -49.890 Dist. restrs. and SS energy: 1.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -620.008195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.008195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.296794 (E_RNA) where: Base-Base interactions energy: -396.538 where: short stacking energy: -181.233 Base-Backbone interact. energy: 2.350 local terms energy: -226.108610 where: bonds (distance) C4'-P energy: -40.750 bonds (distance) P-C4' energy: -44.083 flat angles C4'-P-C4' energy: -50.251 flat angles P-C4'-P energy: -36.014 tors. eta vs tors. theta energy: -55.011 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -522.977775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.977775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.254446 (E_RNA) where: Base-Base interactions energy: -333.533 where: short stacking energy: -162.258 Base-Backbone interact. energy: -0.136 local terms energy: -189.585345 where: bonds (distance) C4'-P energy: -41.287 bonds (distance) P-C4' energy: -41.764 flat angles C4'-P-C4' energy: -39.301 flat angles P-C4'-P energy: -25.567 tors. eta vs tors. theta energy: -41.666 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -494.760448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.760448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.209056 (E_RNA) where: Base-Base interactions energy: -314.303 where: short stacking energy: -163.029 Base-Backbone interact. energy: -0.187 local terms energy: -180.719198 where: bonds (distance) C4'-P energy: -39.883 bonds (distance) P-C4' energy: -36.602 flat angles C4'-P-C4' energy: -46.581 flat angles P-C4'-P energy: -17.018 tors. eta vs tors. theta energy: -40.634 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -508.321234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.321234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.012617 (E_RNA) where: Base-Base interactions energy: -316.184 where: short stacking energy: -140.185 Base-Backbone interact. energy: -1.663 local terms energy: -191.165698 where: bonds (distance) C4'-P energy: -35.156 bonds (distance) P-C4' energy: -43.549 flat angles C4'-P-C4' energy: -41.046 flat angles P-C4'-P energy: -28.368 tors. eta vs tors. theta energy: -43.047 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -464.481722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.481722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.021999 (E_RNA) where: Base-Base interactions energy: -299.685 where: short stacking energy: -147.430 Base-Backbone interact. energy: -1.420 local terms energy: -163.916830 where: bonds (distance) C4'-P energy: -39.865 bonds (distance) P-C4' energy: -29.100 flat angles C4'-P-C4' energy: -42.208 flat angles P-C4'-P energy: -23.595 tors. eta vs tors. theta energy: -29.150 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -459.770574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.770574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.103342 (E_RNA) where: Base-Base interactions energy: -283.346 where: short stacking energy: -126.982 Base-Backbone interact. energy: -1.208 local terms energy: -175.549410 where: bonds (distance) C4'-P energy: -39.386 bonds (distance) P-C4' energy: -45.519 flat angles C4'-P-C4' energy: -31.589 flat angles P-C4'-P energy: -25.754 tors. eta vs tors. theta energy: -33.302 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -413.376979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.376979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.858265 (E_RNA) where: Base-Base interactions energy: -252.667 where: short stacking energy: -121.190 Base-Backbone interact. energy: -2.255 local terms energy: -158.936301 where: bonds (distance) C4'-P energy: -38.252 bonds (distance) P-C4' energy: -29.966 flat angles C4'-P-C4' energy: -41.863 flat angles P-C4'-P energy: -25.278 tors. eta vs tors. theta energy: -23.577 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -745.331050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.331050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.911385 (E_RNA) where: Base-Base interactions energy: -498.649 where: short stacking energy: -220.470 Base-Backbone interact. energy: -2.243 local terms energy: -245.019949 where: bonds (distance) C4'-P energy: -50.398 bonds (distance) P-C4' energy: -46.711 flat angles C4'-P-C4' energy: -50.671 flat angles P-C4'-P energy: -26.476 tors. eta vs tors. theta energy: -70.764 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -670.140450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.140450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.177163 (E_RNA) where: Base-Base interactions energy: -426.313 where: short stacking energy: -203.662 Base-Backbone interact. energy: -0.058 local terms energy: -244.805711 where: bonds (distance) C4'-P energy: -46.337 bonds (distance) P-C4' energy: -44.363 flat angles C4'-P-C4' energy: -57.892 flat angles P-C4'-P energy: -33.441 tors. eta vs tors. theta energy: -62.773 Dist. restrs. and SS energy: 1.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -644.101269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.101269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.260147 (E_RNA) where: Base-Base interactions energy: -425.236 where: short stacking energy: -193.998 Base-Backbone interact. energy: -1.455 local terms energy: -217.569911 where: bonds (distance) C4'-P energy: -44.862 bonds (distance) P-C4' energy: -43.544 flat angles C4'-P-C4' energy: -45.064 flat angles P-C4'-P energy: -26.626 tors. eta vs tors. theta energy: -57.474 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -625.414809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.414809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.514454 (E_RNA) where: Base-Base interactions energy: -400.020 where: short stacking energy: -191.038 Base-Backbone interact. energy: 0.258 local terms energy: -225.752580 where: bonds (distance) C4'-P energy: -46.557 bonds (distance) P-C4' energy: -43.103 flat angles C4'-P-C4' energy: -48.140 flat angles P-C4'-P energy: -31.089 tors. eta vs tors. theta energy: -56.863 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -519.019970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.019970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.436062 (E_RNA) where: Base-Base interactions energy: -318.630 where: short stacking energy: -168.629 Base-Backbone interact. energy: -0.383 local terms energy: -200.423323 where: bonds (distance) C4'-P energy: -38.388 bonds (distance) P-C4' energy: -50.234 flat angles C4'-P-C4' energy: -45.078 flat angles P-C4'-P energy: -24.151 tors. eta vs tors. theta energy: -42.572 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -523.646495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.646495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.340018 (E_RNA) where: Base-Base interactions energy: -324.513 where: short stacking energy: -181.680 Base-Backbone interact. energy: -0.800 local terms energy: -199.026538 where: bonds (distance) C4'-P energy: -35.863 bonds (distance) P-C4' energy: -43.819 flat angles C4'-P-C4' energy: -38.413 flat angles P-C4'-P energy: -31.175 tors. eta vs tors. theta energy: -49.758 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -460.384632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.384632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.676917 (E_RNA) where: Base-Base interactions energy: -264.351 where: short stacking energy: -131.135 Base-Backbone interact. energy: -0.524 local terms energy: -196.801256 where: bonds (distance) C4'-P energy: -43.919 bonds (distance) P-C4' energy: -43.171 flat angles C4'-P-C4' energy: -45.000 flat angles P-C4'-P energy: -29.166 tors. eta vs tors. theta energy: -35.545 Dist. restrs. and SS energy: 1.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -463.846269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.846269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.325847 (E_RNA) where: Base-Base interactions energy: -279.797 where: short stacking energy: -147.343 Base-Backbone interact. energy: 0.293 local terms energy: -187.821931 where: bonds (distance) C4'-P energy: -47.660 bonds (distance) P-C4' energy: -43.736 flat angles C4'-P-C4' energy: -34.659 flat angles P-C4'-P energy: -29.291 tors. eta vs tors. theta energy: -32.476 Dist. restrs. and SS energy: 3.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -439.143157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.143157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.441015 (E_RNA) where: Base-Base interactions energy: -261.225 where: short stacking energy: -130.754 Base-Backbone interact. energy: 0.885 local terms energy: -179.100727 where: bonds (distance) C4'-P energy: -28.825 bonds (distance) P-C4' energy: -44.883 flat angles C4'-P-C4' energy: -45.313 flat angles P-C4'-P energy: -32.126 tors. eta vs tors. theta energy: -27.953 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -427.206565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.206565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.541797 (E_RNA) where: Base-Base interactions energy: -260.079 where: short stacking energy: -130.121 Base-Backbone interact. energy: -0.526 local terms energy: -166.936581 where: bonds (distance) C4'-P energy: -35.368 bonds (distance) P-C4' energy: -31.569 flat angles C4'-P-C4' energy: -50.131 flat angles P-C4'-P energy: -18.286 tors. eta vs tors. theta energy: -31.582 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -729.009632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.009632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.261788 (E_RNA) where: Base-Base interactions energy: -483.073 where: short stacking energy: -212.885 Base-Backbone interact. energy: -0.968 local terms energy: -245.221173 where: bonds (distance) C4'-P energy: -47.768 bonds (distance) P-C4' energy: -39.952 flat angles C4'-P-C4' energy: -56.338 flat angles P-C4'-P energy: -31.860 tors. eta vs tors. theta energy: -69.304 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -662.270843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.270843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.553593 (E_RNA) where: Base-Base interactions energy: -433.274 where: short stacking energy: -195.698 Base-Backbone interact. energy: -0.463 local terms energy: -228.817301 where: bonds (distance) C4'-P energy: -39.429 bonds (distance) P-C4' energy: -50.615 flat angles C4'-P-C4' energy: -50.719 flat angles P-C4'-P energy: -33.545 tors. eta vs tors. theta energy: -54.508 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -651.337489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.337489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.327561 (E_RNA) where: Base-Base interactions energy: -415.990 where: short stacking energy: -186.196 Base-Backbone interact. energy: -0.734 local terms energy: -235.604327 where: bonds (distance) C4'-P energy: -42.415 bonds (distance) P-C4' energy: -51.986 flat angles C4'-P-C4' energy: -54.900 flat angles P-C4'-P energy: -35.463 tors. eta vs tors. theta energy: -50.841 Dist. restrs. and SS energy: 0.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -563.832786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.832786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.395565 (E_RNA) where: Base-Base interactions energy: -366.206 where: short stacking energy: -166.649 Base-Backbone interact. energy: -1.077 local terms energy: -197.113069 where: bonds (distance) C4'-P energy: -49.952 bonds (distance) P-C4' energy: -51.084 flat angles C4'-P-C4' energy: -34.884 flat angles P-C4'-P energy: -27.961 tors. eta vs tors. theta energy: -33.232 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -513.403989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.403989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.500040 (E_RNA) where: Base-Base interactions energy: -326.954 where: short stacking energy: -177.896 Base-Backbone interact. energy: -0.867 local terms energy: -186.679386 where: bonds (distance) C4'-P energy: -31.154 bonds (distance) P-C4' energy: -47.609 flat angles C4'-P-C4' energy: -39.832 flat angles P-C4'-P energy: -29.500 tors. eta vs tors. theta energy: -38.585 Dist. restrs. and SS energy: 1.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -530.147367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.147367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.920447 (E_RNA) where: Base-Base interactions energy: -325.022 where: short stacking energy: -171.646 Base-Backbone interact. energy: -1.592 local terms energy: -205.306411 where: bonds (distance) C4'-P energy: -45.369 bonds (distance) P-C4' energy: -46.507 flat angles C4'-P-C4' energy: -45.066 flat angles P-C4'-P energy: -22.467 tors. eta vs tors. theta energy: -45.898 Dist. restrs. and SS energy: 1.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -502.546344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.546344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.688388 (E_RNA) where: Base-Base interactions energy: -307.191 where: short stacking energy: -148.507 Base-Backbone interact. energy: -1.141 local terms energy: -194.356380 where: bonds (distance) C4'-P energy: -38.619 bonds (distance) P-C4' energy: -39.036 flat angles C4'-P-C4' energy: -47.193 flat angles P-C4'-P energy: -28.909 tors. eta vs tors. theta energy: -40.599 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -473.468791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.468791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.281657 (E_RNA) where: Base-Base interactions energy: -299.450 where: short stacking energy: -147.382 Base-Backbone interact. energy: -1.188 local terms energy: -173.643710 where: bonds (distance) C4'-P energy: -29.187 bonds (distance) P-C4' energy: -35.741 flat angles C4'-P-C4' energy: -43.801 flat angles P-C4'-P energy: -26.962 tors. eta vs tors. theta energy: -37.953 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -433.903230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.903230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.536585 (E_RNA) where: Base-Base interactions energy: -267.545 where: short stacking energy: -117.616 Base-Backbone interact. energy: 0.006 local terms energy: -166.997328 where: bonds (distance) C4'-P energy: -45.403 bonds (distance) P-C4' energy: -34.003 flat angles C4'-P-C4' energy: -40.881 flat angles P-C4'-P energy: -23.424 tors. eta vs tors. theta energy: -23.285 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -426.529666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.529666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.759394 (E_RNA) where: Base-Base interactions energy: -267.709 where: short stacking energy: -115.692 Base-Backbone interact. energy: 0.181 local terms energy: -160.231274 where: bonds (distance) C4'-P energy: -39.940 bonds (distance) P-C4' energy: -43.796 flat angles C4'-P-C4' energy: -30.782 flat angles P-C4'-P energy: -24.532 tors. eta vs tors. theta energy: -21.181 Dist. restrs. and SS energy: 1.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -727.491778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.491778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.697626 (E_RNA) where: Base-Base interactions energy: -486.245 where: short stacking energy: -210.756 Base-Backbone interact. energy: -2.429 local terms energy: -239.023941 where: bonds (distance) C4'-P energy: -37.842 bonds (distance) P-C4' energy: -51.133 flat angles C4'-P-C4' energy: -52.769 flat angles P-C4'-P energy: -30.484 tors. eta vs tors. theta energy: -66.797 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -679.739547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.739547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.175248 (E_RNA) where: Base-Base interactions energy: -438.334 where: short stacking energy: -192.697 Base-Backbone interact. energy: -1.281 local terms energy: -240.559618 where: bonds (distance) C4'-P energy: -45.763 bonds (distance) P-C4' energy: -53.159 flat angles C4'-P-C4' energy: -53.648 flat angles P-C4'-P energy: -32.361 tors. eta vs tors. theta energy: -55.630 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -629.011245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.011245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.482723 (E_RNA) where: Base-Base interactions energy: -407.384 where: short stacking energy: -171.675 Base-Backbone interact. energy: 0.959 local terms energy: -223.057877 where: bonds (distance) C4'-P energy: -43.897 bonds (distance) P-C4' energy: -49.495 flat angles C4'-P-C4' energy: -52.986 flat angles P-C4'-P energy: -31.046 tors. eta vs tors. theta energy: -45.633 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -606.671513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.671513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.238712 (E_RNA) where: Base-Base interactions energy: -388.639 where: short stacking energy: -185.991 Base-Backbone interact. energy: -0.532 local terms energy: -218.067797 where: bonds (distance) C4'-P energy: -39.503 bonds (distance) P-C4' energy: -43.330 flat angles C4'-P-C4' energy: -52.808 flat angles P-C4'-P energy: -31.647 tors. eta vs tors. theta energy: -50.780 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -539.022135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.022135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.172889 (E_RNA) where: Base-Base interactions energy: -336.469 where: short stacking energy: -173.597 Base-Backbone interact. energy: -0.156 local terms energy: -203.547195 where: bonds (distance) C4'-P energy: -42.967 bonds (distance) P-C4' energy: -38.689 flat angles C4'-P-C4' energy: -44.954 flat angles P-C4'-P energy: -31.664 tors. eta vs tors. theta energy: -45.274 Dist. restrs. and SS energy: 1.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -505.512708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.512708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.248788 (E_RNA) where: Base-Base interactions energy: -320.738 where: short stacking energy: -142.447 Base-Backbone interact. energy: 0.990 local terms energy: -187.500651 where: bonds (distance) C4'-P energy: -40.242 bonds (distance) P-C4' energy: -45.639 flat angles C4'-P-C4' energy: -37.975 flat angles P-C4'-P energy: -22.272 tors. eta vs tors. theta energy: -41.373 Dist. restrs. and SS energy: 1.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -489.691069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.691069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.042541 (E_RNA) where: Base-Base interactions energy: -303.589 where: short stacking energy: -145.618 Base-Backbone interact. energy: -0.318 local terms energy: -186.135590 where: bonds (distance) C4'-P energy: -49.398 bonds (distance) P-C4' energy: -39.319 flat angles C4'-P-C4' energy: -34.620 flat angles P-C4'-P energy: -28.638 tors. eta vs tors. theta energy: -34.161 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -456.098318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.098318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.519685 (E_RNA) where: Base-Base interactions energy: -285.739 where: short stacking energy: -133.971 Base-Backbone interact. energy: -0.473 local terms energy: -170.308209 where: bonds (distance) C4'-P energy: -37.688 bonds (distance) P-C4' energy: -43.707 flat angles C4'-P-C4' energy: -42.673 flat angles P-C4'-P energy: -19.285 tors. eta vs tors. theta energy: -26.955 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -440.174153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.174153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.332231 (E_RNA) where: Base-Base interactions energy: -273.767 where: short stacking energy: -132.755 Base-Backbone interact. energy: 0.607 local terms energy: -167.172598 where: bonds (distance) C4'-P energy: -35.940 bonds (distance) P-C4' energy: -35.168 flat angles C4'-P-C4' energy: -44.955 flat angles P-C4'-P energy: -23.267 tors. eta vs tors. theta energy: -27.842 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -416.847753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.847753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.768049 (E_RNA) where: Base-Base interactions energy: -252.418 where: short stacking energy: -116.555 Base-Backbone interact. energy: -0.864 local terms energy: -166.485713 where: bonds (distance) C4'-P energy: -43.136 bonds (distance) P-C4' energy: -36.694 flat angles C4'-P-C4' energy: -31.473 flat angles P-C4'-P energy: -32.562 tors. eta vs tors. theta energy: -22.619 Dist. restrs. and SS energy: 2.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -738.477130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.477130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.558708 (E_RNA) where: Base-Base interactions energy: -490.128 where: short stacking energy: -216.666 Base-Backbone interact. energy: -1.974 local terms energy: -247.457186 where: bonds (distance) C4'-P energy: -43.449 bonds (distance) P-C4' energy: -46.402 flat angles C4'-P-C4' energy: -53.415 flat angles P-C4'-P energy: -35.417 tors. eta vs tors. theta energy: -68.773 Dist. restrs. and SS energy: 1.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -672.667060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.667060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.766405 (E_RNA) where: Base-Base interactions energy: -441.395 where: short stacking energy: -205.154 Base-Backbone interact. energy: -1.435 local terms energy: -230.936335 where: bonds (distance) C4'-P energy: -50.764 bonds (distance) P-C4' energy: -39.335 flat angles C4'-P-C4' energy: -48.098 flat angles P-C4'-P energy: -32.138 tors. eta vs tors. theta energy: -60.602 Dist. restrs. and SS energy: 1.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -652.593166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.593166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.359697 (E_RNA) where: Base-Base interactions energy: -424.302 where: short stacking energy: -214.838 Base-Backbone interact. energy: -0.956 local terms energy: -228.101071 where: bonds (distance) C4'-P energy: -44.006 bonds (distance) P-C4' energy: -33.869 flat angles C4'-P-C4' energy: -56.003 flat angles P-C4'-P energy: -24.858 tors. eta vs tors. theta energy: -69.365 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -627.558113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.558113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.752295 (E_RNA) where: Base-Base interactions energy: -409.199 where: short stacking energy: -201.974 Base-Backbone interact. energy: 0.251 local terms energy: -218.804176 where: bonds (distance) C4'-P energy: -41.742 bonds (distance) P-C4' energy: -36.194 flat angles C4'-P-C4' energy: -47.850 flat angles P-C4'-P energy: -29.472 tors. eta vs tors. theta energy: -63.547 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -530.393117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.393117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.227687 (E_RNA) where: Base-Base interactions energy: -323.715 where: short stacking energy: -165.105 Base-Backbone interact. energy: -0.337 local terms energy: -207.175305 where: bonds (distance) C4'-P energy: -32.592 bonds (distance) P-C4' energy: -42.154 flat angles C4'-P-C4' energy: -43.415 flat angles P-C4'-P energy: -36.621 tors. eta vs tors. theta energy: -52.394 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -510.640917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.640917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.589833 (E_RNA) where: Base-Base interactions energy: -326.391 where: short stacking energy: -143.862 Base-Backbone interact. energy: 0.186 local terms energy: -185.384889 where: bonds (distance) C4'-P energy: -27.098 bonds (distance) P-C4' energy: -45.704 flat angles C4'-P-C4' energy: -43.241 flat angles P-C4'-P energy: -29.462 tors. eta vs tors. theta energy: -39.880 Dist. restrs. and SS energy: 0.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -472.041000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.041000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.064194 (E_RNA) where: Base-Base interactions energy: -304.138 where: short stacking energy: -139.115 Base-Backbone interact. energy: -0.127 local terms energy: -167.799683 where: bonds (distance) C4'-P energy: -41.414 bonds (distance) P-C4' energy: -40.685 flat angles C4'-P-C4' energy: -37.414 flat angles P-C4'-P energy: -15.599 tors. eta vs tors. theta energy: -32.687 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -450.654276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.654276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.782366 (E_RNA) where: Base-Base interactions energy: -264.215 where: short stacking energy: -129.306 Base-Backbone interact. energy: -0.800 local terms energy: -187.767339 where: bonds (distance) C4'-P energy: -37.201 bonds (distance) P-C4' energy: -44.492 flat angles C4'-P-C4' energy: -46.434 flat angles P-C4'-P energy: -29.313 tors. eta vs tors. theta energy: -30.327 Dist. restrs. and SS energy: 2.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -446.184382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.184382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.083929 (E_RNA) where: Base-Base interactions energy: -271.583 where: short stacking energy: -112.684 Base-Backbone interact. energy: -1.159 local terms energy: -174.341752 where: bonds (distance) C4'-P energy: -40.539 bonds (distance) P-C4' energy: -40.796 flat angles C4'-P-C4' energy: -41.199 flat angles P-C4'-P energy: -25.293 tors. eta vs tors. theta energy: -26.515 Dist. restrs. and SS energy: 0.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -421.851132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.851132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.434229 (E_RNA) where: Base-Base interactions energy: -247.086 where: short stacking energy: -106.551 Base-Backbone interact. energy: -0.405 local terms energy: -174.943622 where: bonds (distance) C4'-P energy: -33.985 bonds (distance) P-C4' energy: -40.873 flat angles C4'-P-C4' energy: -45.189 flat angles P-C4'-P energy: -25.638 tors. eta vs tors. theta energy: -29.259 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -765.640048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.640048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.601737 (E_RNA) where: Base-Base interactions energy: -513.700 where: short stacking energy: -226.314 Base-Backbone interact. energy: -0.728 local terms energy: -252.173806 where: bonds (distance) C4'-P energy: -45.822 bonds (distance) P-C4' energy: -52.354 flat angles C4'-P-C4' energy: -49.925 flat angles P-C4'-P energy: -36.222 tors. eta vs tors. theta energy: -67.851 Dist. restrs. and SS energy: 0.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -673.306440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.306440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.899024 (E_RNA) where: Base-Base interactions energy: -441.742 where: short stacking energy: -211.671 Base-Backbone interact. energy: -2.314 local terms energy: -229.842325 where: bonds (distance) C4'-P energy: -45.055 bonds (distance) P-C4' energy: -46.093 flat angles C4'-P-C4' energy: -50.794 flat angles P-C4'-P energy: -32.192 tors. eta vs tors. theta energy: -55.709 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -632.797524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.797524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.018409 (E_RNA) where: Base-Base interactions energy: -411.939 where: short stacking energy: -188.876 Base-Backbone interact. energy: -0.973 local terms energy: -220.106168 where: bonds (distance) C4'-P energy: -37.877 bonds (distance) P-C4' energy: -50.114 flat angles C4'-P-C4' energy: -52.432 flat angles P-C4'-P energy: -25.617 tors. eta vs tors. theta energy: -54.066 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -636.702388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.702388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.649873 (E_RNA) where: Base-Base interactions energy: -418.622 where: short stacking energy: -188.677 Base-Backbone interact. energy: 0.458 local terms energy: -219.486173 where: bonds (distance) C4'-P energy: -37.586 bonds (distance) P-C4' energy: -44.264 flat angles C4'-P-C4' energy: -53.404 flat angles P-C4'-P energy: -30.416 tors. eta vs tors. theta energy: -53.817 Dist. restrs. and SS energy: 0.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -568.302035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.302035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.656657 (E_RNA) where: Base-Base interactions energy: -371.925 where: short stacking energy: -179.044 Base-Backbone interact. energy: -0.569 local terms energy: -197.161817 where: bonds (distance) C4'-P energy: -37.997 bonds (distance) P-C4' energy: -44.454 flat angles C4'-P-C4' energy: -39.779 flat angles P-C4'-P energy: -29.890 tors. eta vs tors. theta energy: -45.043 Dist. restrs. and SS energy: 1.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -522.141007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.141007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.202782 (E_RNA) where: Base-Base interactions energy: -332.734 where: short stacking energy: -162.680 Base-Backbone interact. energy: -0.653 local terms energy: -189.816031 where: bonds (distance) C4'-P energy: -28.492 bonds (distance) P-C4' energy: -41.508 flat angles C4'-P-C4' energy: -45.187 flat angles P-C4'-P energy: -25.232 tors. eta vs tors. theta energy: -49.396 Dist. restrs. and SS energy: 1.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -466.594934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.594934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.581483 (E_RNA) where: Base-Base interactions energy: -293.656 where: short stacking energy: -136.734 Base-Backbone interact. energy: -0.907 local terms energy: -173.018527 where: bonds (distance) C4'-P energy: -39.749 bonds (distance) P-C4' energy: -29.211 flat angles C4'-P-C4' energy: -45.246 flat angles P-C4'-P energy: -26.392 tors. eta vs tors. theta energy: -32.419 Dist. restrs. and SS energy: 0.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -441.655129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.655129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.573907 (E_RNA) where: Base-Base interactions energy: -257.754 where: short stacking energy: -118.700 Base-Backbone interact. energy: -1.533 local terms energy: -184.286917 where: bonds (distance) C4'-P energy: -46.053 bonds (distance) P-C4' energy: -45.518 flat angles C4'-P-C4' energy: -42.023 flat angles P-C4'-P energy: -28.609 tors. eta vs tors. theta energy: -22.084 Dist. restrs. and SS energy: 1.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -440.269191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.269191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.560361 (E_RNA) where: Base-Base interactions energy: -274.921 where: short stacking energy: -134.682 Base-Backbone interact. energy: 0.219 local terms energy: -165.858070 where: bonds (distance) C4'-P energy: -29.586 bonds (distance) P-C4' energy: -34.461 flat angles C4'-P-C4' energy: -48.802 flat angles P-C4'-P energy: -24.078 tors. eta vs tors. theta energy: -28.930 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -440.100540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.100540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.035246 (E_RNA) where: Base-Base interactions energy: -277.562 where: short stacking energy: -120.164 Base-Backbone interact. energy: -0.564 local terms energy: -162.909822 where: bonds (distance) C4'-P energy: -37.072 bonds (distance) P-C4' energy: -42.955 flat angles C4'-P-C4' energy: -35.440 flat angles P-C4'-P energy: -18.478 tors. eta vs tors. theta energy: -28.964 Dist. restrs. and SS energy: 0.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -746.498111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.498111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.342109 (E_RNA) where: Base-Base interactions energy: -494.773 where: short stacking energy: -224.220 Base-Backbone interact. energy: -1.214 local terms energy: -251.355370 where: bonds (distance) C4'-P energy: -47.667 bonds (distance) P-C4' energy: -46.311 flat angles C4'-P-C4' energy: -51.117 flat angles P-C4'-P energy: -36.196 tors. eta vs tors. theta energy: -70.064 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -651.176190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.176190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.877433 (E_RNA) where: Base-Base interactions energy: -412.310 where: short stacking energy: -198.896 Base-Backbone interact. energy: -0.576 local terms energy: -239.991261 where: bonds (distance) C4'-P energy: -48.462 bonds (distance) P-C4' energy: -42.013 flat angles C4'-P-C4' energy: -51.973 flat angles P-C4'-P energy: -35.934 tors. eta vs tors. theta energy: -61.609 Dist. restrs. and SS energy: 1.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -662.828245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.828245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.948969 (E_RNA) where: Base-Base interactions energy: -428.517 where: short stacking energy: -197.886 Base-Backbone interact. energy: -1.297 local terms energy: -233.135468 where: bonds (distance) C4'-P energy: -47.194 bonds (distance) P-C4' energy: -43.273 flat angles C4'-P-C4' energy: -48.371 flat angles P-C4'-P energy: -34.825 tors. eta vs tors. theta energy: -59.472 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -630.741200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.741200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.142647 (E_RNA) where: Base-Base interactions energy: -415.050 where: short stacking energy: -209.369 Base-Backbone interact. energy: 1.107 local terms energy: -217.200123 where: bonds (distance) C4'-P energy: -42.935 bonds (distance) P-C4' energy: -47.455 flat angles C4'-P-C4' energy: -48.462 flat angles P-C4'-P energy: -15.626 tors. eta vs tors. theta energy: -62.721 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -534.134401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.134401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.484971 (E_RNA) where: Base-Base interactions energy: -334.000 where: short stacking energy: -158.800 Base-Backbone interact. energy: -1.100 local terms energy: -199.385150 where: bonds (distance) C4'-P energy: -31.416 bonds (distance) P-C4' energy: -50.952 flat angles C4'-P-C4' energy: -41.587 flat angles P-C4'-P energy: -36.936 tors. eta vs tors. theta energy: -38.494 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -542.698823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.698823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.178973 (E_RNA) where: Base-Base interactions energy: -322.455 where: short stacking energy: -170.649 Base-Backbone interact. energy: -0.199 local terms energy: -220.524882 where: bonds (distance) C4'-P energy: -40.551 bonds (distance) P-C4' energy: -55.159 flat angles C4'-P-C4' energy: -48.372 flat angles P-C4'-P energy: -34.695 tors. eta vs tors. theta energy: -41.748 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -483.520803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.520803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.619734 (E_RNA) where: Base-Base interactions energy: -296.601 where: short stacking energy: -148.351 Base-Backbone interact. energy: 0.689 local terms energy: -188.708167 where: bonds (distance) C4'-P energy: -44.793 bonds (distance) P-C4' energy: -40.052 flat angles C4'-P-C4' energy: -45.004 flat angles P-C4'-P energy: -26.905 tors. eta vs tors. theta energy: -31.955 Dist. restrs. and SS energy: 1.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -450.409950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.409950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.656387 (E_RNA) where: Base-Base interactions energy: -277.032 where: short stacking energy: -143.802 Base-Backbone interact. energy: -0.828 local terms energy: -172.795921 where: bonds (distance) C4'-P energy: -42.164 bonds (distance) P-C4' energy: -39.183 flat angles C4'-P-C4' energy: -49.729 flat angles P-C4'-P energy: -14.634 tors. eta vs tors. theta energy: -27.087 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -417.835866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.835866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.129334 (E_RNA) where: Base-Base interactions energy: -267.863 where: short stacking energy: -129.164 Base-Backbone interact. energy: 0.121 local terms energy: -151.387042 where: bonds (distance) C4'-P energy: -31.963 bonds (distance) P-C4' energy: -39.603 flat angles C4'-P-C4' energy: -42.508 flat angles P-C4'-P energy: -18.893 tors. eta vs tors. theta energy: -18.421 Dist. restrs. and SS energy: 1.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -416.843734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.843734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.736261 (E_RNA) where: Base-Base interactions energy: -263.029 where: short stacking energy: -116.741 Base-Backbone interact. energy: -1.537 local terms energy: -153.169829 where: bonds (distance) C4'-P energy: -36.025 bonds (distance) P-C4' energy: -45.759 flat angles C4'-P-C4' energy: -37.096 flat angles P-C4'-P energy: -15.427 tors. eta vs tors. theta energy: -18.862 Dist. restrs. and SS energy: 0.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -735.389109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.389109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.615266 (E_RNA) where: Base-Base interactions energy: -498.357 where: short stacking energy: -219.156 Base-Backbone interact. energy: -1.566 local terms energy: -236.692047 where: bonds (distance) C4'-P energy: -39.942 bonds (distance) P-C4' energy: -47.776 flat angles C4'-P-C4' energy: -48.611 flat angles P-C4'-P energy: -33.814 tors. eta vs tors. theta energy: -66.549 Dist. restrs. and SS energy: 1.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -663.777507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.777507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.835678 (E_RNA) where: Base-Base interactions energy: -430.043 where: short stacking energy: -204.037 Base-Backbone interact. energy: -1.013 local terms energy: -232.779295 where: bonds (distance) C4'-P energy: -41.962 bonds (distance) P-C4' energy: -47.811 flat angles C4'-P-C4' energy: -51.608 flat angles P-C4'-P energy: -32.156 tors. eta vs tors. theta energy: -59.242 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -639.630421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.630421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.050546 (E_RNA) where: Base-Base interactions energy: -407.578 where: short stacking energy: -191.406 Base-Backbone interact. energy: -1.075 local terms energy: -231.397986 where: bonds (distance) C4'-P energy: -43.761 bonds (distance) P-C4' energy: -44.815 flat angles C4'-P-C4' energy: -52.601 flat angles P-C4'-P energy: -30.759 tors. eta vs tors. theta energy: -59.463 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -637.735966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.735966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.024710 (E_RNA) where: Base-Base interactions energy: -425.947 where: short stacking energy: -192.954 Base-Backbone interact. energy: 0.145 local terms energy: -212.222721 where: bonds (distance) C4'-P energy: -33.015 bonds (distance) P-C4' energy: -41.963 flat angles C4'-P-C4' energy: -47.937 flat angles P-C4'-P energy: -33.995 tors. eta vs tors. theta energy: -55.313 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -545.957502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.957502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.860413 (E_RNA) where: Base-Base interactions energy: -328.378 where: short stacking energy: -177.352 Base-Backbone interact. energy: -0.508 local terms energy: -217.973930 where: bonds (distance) C4'-P energy: -44.873 bonds (distance) P-C4' energy: -51.324 flat angles C4'-P-C4' energy: -43.525 flat angles P-C4'-P energy: -31.865 tors. eta vs tors. theta energy: -46.386 Dist. restrs. and SS energy: 0.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -549.553604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.553604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.158943 (E_RNA) where: Base-Base interactions energy: -335.020 where: short stacking energy: -161.125 Base-Backbone interact. energy: -2.238 local terms energy: -212.900450 where: bonds (distance) C4'-P energy: -50.431 bonds (distance) P-C4' energy: -43.549 flat angles C4'-P-C4' energy: -44.765 flat angles P-C4'-P energy: -33.993 tors. eta vs tors. theta energy: -40.162 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -485.017983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.017983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.572811 (E_RNA) where: Base-Base interactions energy: -295.049 where: short stacking energy: -138.416 Base-Backbone interact. energy: 1.355 local terms energy: -191.877952 where: bonds (distance) C4'-P energy: -44.628 bonds (distance) P-C4' energy: -47.828 flat angles C4'-P-C4' energy: -34.931 flat angles P-C4'-P energy: -31.673 tors. eta vs tors. theta energy: -32.818 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -469.355798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.355798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.519579 (E_RNA) where: Base-Base interactions energy: -290.405 where: short stacking energy: -125.298 Base-Backbone interact. energy: -0.772 local terms energy: -178.342491 where: bonds (distance) C4'-P energy: -35.427 bonds (distance) P-C4' energy: -45.238 flat angles C4'-P-C4' energy: -48.877 flat angles P-C4'-P energy: -16.633 tors. eta vs tors. theta energy: -32.167 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -429.624807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.624807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.872026 (E_RNA) where: Base-Base interactions energy: -276.680 where: short stacking energy: -134.458 Base-Backbone interact. energy: -0.584 local terms energy: -154.608013 where: bonds (distance) C4'-P energy: -34.462 bonds (distance) P-C4' energy: -30.789 flat angles C4'-P-C4' energy: -40.743 flat angles P-C4'-P energy: -22.507 tors. eta vs tors. theta energy: -26.107 Dist. restrs. and SS energy: 2.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -425.763497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.763497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.645023 (E_RNA) where: Base-Base interactions energy: -247.161 where: short stacking energy: -106.797 Base-Backbone interact. energy: 1.997 local terms energy: -181.481672 where: bonds (distance) C4'-P energy: -39.154 bonds (distance) P-C4' energy: -43.323 flat angles C4'-P-C4' energy: -43.534 flat angles P-C4'-P energy: -25.716 tors. eta vs tors. theta energy: -29.754 Dist. restrs. and SS energy: 0.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -736.787190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.787190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.725808 (E_RNA) where: Base-Base interactions energy: -508.972 where: short stacking energy: -220.628 Base-Backbone interact. energy: 0.813 local terms energy: -229.567187 where: bonds (distance) C4'-P energy: -47.744 bonds (distance) P-C4' energy: -38.901 flat angles C4'-P-C4' energy: -50.997 flat angles P-C4'-P energy: -32.196 tors. eta vs tors. theta energy: -59.728 Dist. restrs. and SS energy: 0.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -653.314755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.314755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.755116 (E_RNA) where: Base-Base interactions energy: -429.255 where: short stacking energy: -205.712 Base-Backbone interact. energy: 2.512 local terms energy: -227.011344 where: bonds (distance) C4'-P energy: -41.248 bonds (distance) P-C4' energy: -40.282 flat angles C4'-P-C4' energy: -51.927 flat angles P-C4'-P energy: -32.226 tors. eta vs tors. theta energy: -61.329 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -635.974559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.974559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.936241 (E_RNA) where: Base-Base interactions energy: -394.834 where: short stacking energy: -198.025 Base-Backbone interact. energy: -2.712 local terms energy: -239.389846 where: bonds (distance) C4'-P energy: -44.586 bonds (distance) P-C4' energy: -48.849 flat angles C4'-P-C4' energy: -53.082 flat angles P-C4'-P energy: -29.910 tors. eta vs tors. theta energy: -62.963 Dist. restrs. and SS energy: 0.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -628.805675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.805675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.925688 (E_RNA) where: Base-Base interactions energy: -413.549 where: short stacking energy: -190.897 Base-Backbone interact. energy: -1.247 local terms energy: -214.129950 where: bonds (distance) C4'-P energy: -44.891 bonds (distance) P-C4' energy: -42.787 flat angles C4'-P-C4' energy: -51.394 flat angles P-C4'-P energy: -20.401 tors. eta vs tors. theta energy: -54.657 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -540.963625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.963625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.709969 (E_RNA) where: Base-Base interactions energy: -335.904 where: short stacking energy: -168.663 Base-Backbone interact. energy: 1.067 local terms energy: -206.872883 where: bonds (distance) C4'-P energy: -24.499 bonds (distance) P-C4' energy: -47.880 flat angles C4'-P-C4' energy: -55.324 flat angles P-C4'-P energy: -29.933 tors. eta vs tors. theta energy: -49.238 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -538.814773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.814773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.584269 (E_RNA) where: Base-Base interactions energy: -336.743 where: short stacking energy: -173.773 Base-Backbone interact. energy: -0.374 local terms energy: -202.466548 where: bonds (distance) C4'-P energy: -41.193 bonds (distance) P-C4' energy: -42.099 flat angles C4'-P-C4' energy: -42.807 flat angles P-C4'-P energy: -25.187 tors. eta vs tors. theta energy: -51.181 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -481.564476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.564476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.264182 (E_RNA) where: Base-Base interactions energy: -307.145 where: short stacking energy: -137.730 Base-Backbone interact. energy: 3.957 local terms energy: -179.075424 where: bonds (distance) C4'-P energy: -37.976 bonds (distance) P-C4' energy: -43.136 flat angles C4'-P-C4' energy: -36.893 flat angles P-C4'-P energy: -26.603 tors. eta vs tors. theta energy: -34.466 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -470.875855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.875855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.095740 (E_RNA) where: Base-Base interactions energy: -305.206 where: short stacking energy: -140.156 Base-Backbone interact. energy: -0.794 local terms energy: -165.096573 where: bonds (distance) C4'-P energy: -30.337 bonds (distance) P-C4' energy: -40.232 flat angles C4'-P-C4' energy: -33.876 flat angles P-C4'-P energy: -24.568 tors. eta vs tors. theta energy: -36.083 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -450.233950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.233950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.660995 (E_RNA) where: Base-Base interactions energy: -274.600 where: short stacking energy: -122.059 Base-Backbone interact. energy: 1.231 local terms energy: -177.291767 where: bonds (distance) C4'-P energy: -40.492 bonds (distance) P-C4' energy: -42.385 flat angles C4'-P-C4' energy: -43.072 flat angles P-C4'-P energy: -20.866 tors. eta vs tors. theta energy: -30.477 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -426.896082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.896082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.560062 (E_RNA) where: Base-Base interactions energy: -257.879 where: short stacking energy: -113.950 Base-Backbone interact. energy: -0.039 local terms energy: -169.641918 where: bonds (distance) C4'-P energy: -41.050 bonds (distance) P-C4' energy: -33.311 flat angles C4'-P-C4' energy: -39.622 flat angles P-C4'-P energy: -28.887 tors. eta vs tors. theta energy: -26.772 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -742.230001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.230001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.986728 (E_RNA) where: Base-Base interactions energy: -499.761 where: short stacking energy: -211.370 Base-Backbone interact. energy: -2.033 local terms energy: -241.192554 where: bonds (distance) C4'-P energy: -48.371 bonds (distance) P-C4' energy: -44.178 flat angles C4'-P-C4' energy: -48.923 flat angles P-C4'-P energy: -31.567 tors. eta vs tors. theta energy: -68.154 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -670.018410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.018410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.889970 (E_RNA) where: Base-Base interactions energy: -442.524 where: short stacking energy: -216.680 Base-Backbone interact. energy: -1.202 local terms energy: -227.164775 where: bonds (distance) C4'-P energy: -37.236 bonds (distance) P-C4' energy: -48.787 flat angles C4'-P-C4' energy: -49.923 flat angles P-C4'-P energy: -27.561 tors. eta vs tors. theta energy: -63.657 Dist. restrs. and SS energy: 0.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -641.115597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.115597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.693754 (E_RNA) where: Base-Base interactions energy: -431.615 where: short stacking energy: -204.510 Base-Backbone interact. energy: -0.490 local terms energy: -209.588720 where: bonds (distance) C4'-P energy: -33.672 bonds (distance) P-C4' energy: -47.383 flat angles C4'-P-C4' energy: -44.540 flat angles P-C4'-P energy: -30.908 tors. eta vs tors. theta energy: -53.085 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -610.843212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.843212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.769429 (E_RNA) where: Base-Base interactions energy: -389.543 where: short stacking energy: -178.208 Base-Backbone interact. energy: -0.685 local terms energy: -221.541023 where: bonds (distance) C4'-P energy: -49.326 bonds (distance) P-C4' energy: -45.431 flat angles C4'-P-C4' energy: -54.929 flat angles P-C4'-P energy: -25.177 tors. eta vs tors. theta energy: -46.678 Dist. restrs. and SS energy: 0.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -540.480505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.480505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.107364 (E_RNA) where: Base-Base interactions energy: -334.759 where: short stacking energy: -162.128 Base-Backbone interact. energy: -0.502 local terms energy: -205.846474 where: bonds (distance) C4'-P energy: -36.532 bonds (distance) P-C4' energy: -36.969 flat angles C4'-P-C4' energy: -39.946 flat angles P-C4'-P energy: -38.385 tors. eta vs tors. theta energy: -54.014 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -525.967993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.967993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.628130 (E_RNA) where: Base-Base interactions energy: -335.197 where: short stacking energy: -153.806 Base-Backbone interact. energy: -1.248 local terms energy: -190.183173 where: bonds (distance) C4'-P energy: -47.157 bonds (distance) P-C4' energy: -33.466 flat angles C4'-P-C4' energy: -44.699 flat angles P-C4'-P energy: -34.724 tors. eta vs tors. theta energy: -30.137 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -516.632789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.632789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.443244 (E_RNA) where: Base-Base interactions energy: -313.333 where: short stacking energy: -147.697 Base-Backbone interact. energy: -1.578 local terms energy: -202.531504 where: bonds (distance) C4'-P energy: -43.207 bonds (distance) P-C4' energy: -43.888 flat angles C4'-P-C4' energy: -38.663 flat angles P-C4'-P energy: -35.276 tors. eta vs tors. theta energy: -41.497 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -452.074972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.074972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.250916 (E_RNA) where: Base-Base interactions energy: -274.242 where: short stacking energy: -128.605 Base-Backbone interact. energy: 0.519 local terms energy: -180.527072 where: bonds (distance) C4'-P energy: -34.697 bonds (distance) P-C4' energy: -47.392 flat angles C4'-P-C4' energy: -45.559 flat angles P-C4'-P energy: -29.090 tors. eta vs tors. theta energy: -23.789 Dist. restrs. and SS energy: 2.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -436.793718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.793718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.014725 (E_RNA) where: Base-Base interactions energy: -281.800 where: short stacking energy: -130.956 Base-Backbone interact. energy: 3.147 local terms energy: -159.361148 where: bonds (distance) C4'-P energy: -35.823 bonds (distance) P-C4' energy: -34.329 flat angles C4'-P-C4' energy: -39.631 flat angles P-C4'-P energy: -23.220 tors. eta vs tors. theta energy: -26.359 Dist. restrs. and SS energy: 1.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -442.783046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.783046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.141554 (E_RNA) where: Base-Base interactions energy: -266.318 where: short stacking energy: -121.384 Base-Backbone interact. energy: -1.505 local terms energy: -175.319210 where: bonds (distance) C4'-P energy: -42.561 bonds (distance) P-C4' energy: -40.510 flat angles C4'-P-C4' energy: -43.412 flat angles P-C4'-P energy: -24.654 tors. eta vs tors. theta energy: -24.182 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -701.076281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.076281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.505257 (E_RNA) where: Base-Base interactions energy: -453.782 where: short stacking energy: -204.991 Base-Backbone interact. energy: -0.607 local terms energy: -247.115647 where: bonds (distance) C4'-P energy: -50.408 bonds (distance) P-C4' energy: -46.176 flat angles C4'-P-C4' energy: -51.266 flat angles P-C4'-P energy: -36.309 tors. eta vs tors. theta energy: -62.956 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -685.561242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.561242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.464099 (E_RNA) where: Base-Base interactions energy: -447.617 where: short stacking energy: -197.376 Base-Backbone interact. energy: -0.525 local terms energy: -238.322175 where: bonds (distance) C4'-P energy: -45.955 bonds (distance) P-C4' energy: -47.959 flat angles C4'-P-C4' energy: -49.316 flat angles P-C4'-P energy: -39.578 tors. eta vs tors. theta energy: -55.514 Dist. restrs. and SS energy: 0.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -657.603504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.603504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.778581 (E_RNA) where: Base-Base interactions energy: -421.925 where: short stacking energy: -188.399 Base-Backbone interact. energy: -0.914 local terms energy: -234.938914 where: bonds (distance) C4'-P energy: -41.795 bonds (distance) P-C4' energy: -47.214 flat angles C4'-P-C4' energy: -47.233 flat angles P-C4'-P energy: -36.352 tors. eta vs tors. theta energy: -62.345 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -594.536635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.536635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.946336 (E_RNA) where: Base-Base interactions energy: -385.276 where: short stacking energy: -178.637 Base-Backbone interact. energy: -0.390 local terms energy: -209.280049 where: bonds (distance) C4'-P energy: -44.767 bonds (distance) P-C4' energy: -47.642 flat angles C4'-P-C4' energy: -49.838 flat angles P-C4'-P energy: -20.288 tors. eta vs tors. theta energy: -46.746 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -562.522544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.522544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.011905 (E_RNA) where: Base-Base interactions energy: -346.509 where: short stacking energy: -182.454 Base-Backbone interact. energy: -0.156 local terms energy: -216.347258 where: bonds (distance) C4'-P energy: -42.056 bonds (distance) P-C4' energy: -45.035 flat angles C4'-P-C4' energy: -51.203 flat angles P-C4'-P energy: -27.671 tors. eta vs tors. theta energy: -50.382 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -523.070977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.070977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.363162 (E_RNA) where: Base-Base interactions energy: -332.976 where: short stacking energy: -157.799 Base-Backbone interact. energy: -0.439 local terms energy: -189.947922 where: bonds (distance) C4'-P energy: -38.579 bonds (distance) P-C4' energy: -40.970 flat angles C4'-P-C4' energy: -42.254 flat angles P-C4'-P energy: -30.015 tors. eta vs tors. theta energy: -38.130 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -513.610515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.610515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.283286 (E_RNA) where: Base-Base interactions energy: -315.991 where: short stacking energy: -177.917 Base-Backbone interact. energy: -0.059 local terms energy: -198.233425 where: bonds (distance) C4'-P energy: -39.162 bonds (distance) P-C4' energy: -42.808 flat angles C4'-P-C4' energy: -44.853 flat angles P-C4'-P energy: -22.226 tors. eta vs tors. theta energy: -49.184 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -468.359759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.359759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.511120 (E_RNA) where: Base-Base interactions energy: -294.139 where: short stacking energy: -148.600 Base-Backbone interact. energy: 1.047 local terms energy: -175.419256 where: bonds (distance) C4'-P energy: -29.618 bonds (distance) P-C4' energy: -42.614 flat angles C4'-P-C4' energy: -39.170 flat angles P-C4'-P energy: -31.416 tors. eta vs tors. theta energy: -32.602 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -450.843709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.843709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.590965 (E_RNA) where: Base-Base interactions energy: -268.222 where: short stacking energy: -129.531 Base-Backbone interact. energy: -0.870 local terms energy: -182.498586 where: bonds (distance) C4'-P energy: -42.462 bonds (distance) P-C4' energy: -48.856 flat angles C4'-P-C4' energy: -41.232 flat angles P-C4'-P energy: -22.172 tors. eta vs tors. theta energy: -27.777 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -444.309743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.309743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.605908 (E_RNA) where: Base-Base interactions energy: -282.905 where: short stacking energy: -122.741 Base-Backbone interact. energy: 2.025 local terms energy: -163.725529 where: bonds (distance) C4'-P energy: -38.060 bonds (distance) P-C4' energy: -31.160 flat angles C4'-P-C4' energy: -33.088 flat angles P-C4'-P energy: -33.360 tors. eta vs tors. theta energy: -28.057 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -699.875522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.875522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.657536 (E_RNA) where: Base-Base interactions energy: -450.464 where: short stacking energy: -218.589 Base-Backbone interact. energy: -1.184 local terms energy: -249.008633 where: bonds (distance) C4'-P energy: -40.351 bonds (distance) P-C4' energy: -48.841 flat angles C4'-P-C4' energy: -56.725 flat angles P-C4'-P energy: -35.284 tors. eta vs tors. theta energy: -67.808 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -660.524761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.524761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.643092 (E_RNA) where: Base-Base interactions energy: -435.217 where: short stacking energy: -188.918 Base-Backbone interact. energy: -0.870 local terms energy: -224.556714 where: bonds (distance) C4'-P energy: -39.459 bonds (distance) P-C4' energy: -43.082 flat angles C4'-P-C4' energy: -49.496 flat angles P-C4'-P energy: -39.022 tors. eta vs tors. theta energy: -53.498 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -643.396378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.396378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.822868 (E_RNA) where: Base-Base interactions energy: -424.781 where: short stacking energy: -201.780 Base-Backbone interact. energy: -1.114 local terms energy: -217.928391 where: bonds (distance) C4'-P energy: -39.636 bonds (distance) P-C4' energy: -41.018 flat angles C4'-P-C4' energy: -45.822 flat angles P-C4'-P energy: -32.164 tors. eta vs tors. theta energy: -59.289 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -604.822827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.822827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.247480 (E_RNA) where: Base-Base interactions energy: -389.317 where: short stacking energy: -186.827 Base-Backbone interact. energy: -0.363 local terms energy: -216.567179 where: bonds (distance) C4'-P energy: -41.556 bonds (distance) P-C4' energy: -39.726 flat angles C4'-P-C4' energy: -49.255 flat angles P-C4'-P energy: -31.325 tors. eta vs tors. theta energy: -54.706 Dist. restrs. and SS energy: 1.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -547.850709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.850709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.266751 (E_RNA) where: Base-Base interactions energy: -332.420 where: short stacking energy: -159.157 Base-Backbone interact. energy: -0.322 local terms energy: -215.525238 where: bonds (distance) C4'-P energy: -40.669 bonds (distance) P-C4' energy: -49.776 flat angles C4'-P-C4' energy: -44.997 flat angles P-C4'-P energy: -34.423 tors. eta vs tors. theta energy: -45.661 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -496.233632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.233632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.594493 (E_RNA) where: Base-Base interactions energy: -296.964 where: short stacking energy: -149.951 Base-Backbone interact. energy: -0.974 local terms energy: -199.656793 where: bonds (distance) C4'-P energy: -36.190 bonds (distance) P-C4' energy: -39.857 flat angles C4'-P-C4' energy: -47.820 flat angles P-C4'-P energy: -35.627 tors. eta vs tors. theta energy: -40.164 Dist. restrs. and SS energy: 1.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -474.703207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.703207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.609148 (E_RNA) where: Base-Base interactions energy: -300.388 where: short stacking energy: -153.462 Base-Backbone interact. energy: 0.616 local terms energy: -176.837241 where: bonds (distance) C4'-P energy: -37.690 bonds (distance) P-C4' energy: -38.338 flat angles C4'-P-C4' energy: -37.634 flat angles P-C4'-P energy: -24.855 tors. eta vs tors. theta energy: -38.321 Dist. restrs. and SS energy: 1.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -447.409214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.409214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.613464 (E_RNA) where: Base-Base interactions energy: -267.469 where: short stacking energy: -136.346 Base-Backbone interact. energy: 0.931 local terms energy: -181.075482 where: bonds (distance) C4'-P energy: -39.162 bonds (distance) P-C4' energy: -39.913 flat angles C4'-P-C4' energy: -39.447 flat angles P-C4'-P energy: -30.480 tors. eta vs tors. theta energy: -32.073 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -429.723500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.723500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.328946 (E_RNA) where: Base-Base interactions energy: -268.174 where: short stacking energy: -123.395 Base-Backbone interact. energy: -1.080 local terms energy: -161.074670 where: bonds (distance) C4'-P energy: -36.550 bonds (distance) P-C4' energy: -39.537 flat angles C4'-P-C4' energy: -38.691 flat angles P-C4'-P energy: -22.161 tors. eta vs tors. theta energy: -24.136 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -436.162406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.162406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.678701 (E_RNA) where: Base-Base interactions energy: -246.894 where: short stacking energy: -115.841 Base-Backbone interact. energy: -0.709 local terms energy: -189.075722 where: bonds (distance) C4'-P energy: -36.782 bonds (distance) P-C4' energy: -46.767 flat angles C4'-P-C4' energy: -44.837 flat angles P-C4'-P energy: -26.169 tors. eta vs tors. theta energy: -34.521 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -727.630376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.630376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.382232 (E_RNA) where: Base-Base interactions energy: -471.325 where: short stacking energy: -216.496 Base-Backbone interact. energy: -0.910 local terms energy: -256.146999 where: bonds (distance) C4'-P energy: -48.268 bonds (distance) P-C4' energy: -53.562 flat angles C4'-P-C4' energy: -53.372 flat angles P-C4'-P energy: -33.776 tors. eta vs tors. theta energy: -67.169 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -657.968902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.968902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.343226 (E_RNA) where: Base-Base interactions energy: -431.312 where: short stacking energy: -194.547 Base-Backbone interact. energy: -0.886 local terms energy: -226.145152 where: bonds (distance) C4'-P energy: -45.415 bonds (distance) P-C4' energy: -47.496 flat angles C4'-P-C4' energy: -52.339 flat angles P-C4'-P energy: -29.845 tors. eta vs tors. theta energy: -51.051 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -633.243655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.243655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.347863 (E_RNA) where: Base-Base interactions energy: -414.927 where: short stacking energy: -203.332 Base-Backbone interact. energy: -0.571 local terms energy: -218.849176 where: bonds (distance) C4'-P energy: -41.679 bonds (distance) P-C4' energy: -44.140 flat angles C4'-P-C4' energy: -42.412 flat angles P-C4'-P energy: -32.446 tors. eta vs tors. theta energy: -58.173 Dist. restrs. and SS energy: 1.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -588.957942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.957942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.585724 (E_RNA) where: Base-Base interactions energy: -373.273 where: short stacking energy: -185.980 Base-Backbone interact. energy: -0.897 local terms energy: -215.415130 where: bonds (distance) C4'-P energy: -36.931 bonds (distance) P-C4' energy: -43.608 flat angles C4'-P-C4' energy: -50.021 flat angles P-C4'-P energy: -32.548 tors. eta vs tors. theta energy: -52.308 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -557.492272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.492272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.092032 (E_RNA) where: Base-Base interactions energy: -353.503 where: short stacking energy: -190.265 Base-Backbone interact. energy: -0.550 local terms energy: -204.038350 where: bonds (distance) C4'-P energy: -40.244 bonds (distance) P-C4' energy: -47.096 flat angles C4'-P-C4' energy: -47.016 flat angles P-C4'-P energy: -30.070 tors. eta vs tors. theta energy: -39.612 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -514.647133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.647133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.709913 (E_RNA) where: Base-Base interactions energy: -323.224 where: short stacking energy: -170.405 Base-Backbone interact. energy: 0.987 local terms energy: -194.473616 where: bonds (distance) C4'-P energy: -31.802 bonds (distance) P-C4' energy: -52.084 flat angles C4'-P-C4' energy: -43.367 flat angles P-C4'-P energy: -22.789 tors. eta vs tors. theta energy: -44.432 Dist. restrs. and SS energy: 2.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -494.874394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.874394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.373110 (E_RNA) where: Base-Base interactions energy: -309.898 where: short stacking energy: -155.524 Base-Backbone interact. energy: -2.445 local terms energy: -183.029742 where: bonds (distance) C4'-P energy: -48.921 bonds (distance) P-C4' energy: -35.336 flat angles C4'-P-C4' energy: -35.353 flat angles P-C4'-P energy: -31.954 tors. eta vs tors. theta energy: -31.467 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -475.872460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.872460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.545691 (E_RNA) where: Base-Base interactions energy: -297.524 where: short stacking energy: -124.262 Base-Backbone interact. energy: -1.640 local terms energy: -177.381791 where: bonds (distance) C4'-P energy: -46.623 bonds (distance) P-C4' energy: -43.210 flat angles C4'-P-C4' energy: -37.324 flat angles P-C4'-P energy: -30.293 tors. eta vs tors. theta energy: -19.931 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -441.162776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.162776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.359431 (E_RNA) where: Base-Base interactions energy: -264.166 where: short stacking energy: -120.361 Base-Backbone interact. energy: -0.615 local terms energy: -177.578705 where: bonds (distance) C4'-P energy: -42.814 bonds (distance) P-C4' energy: -40.264 flat angles C4'-P-C4' energy: -43.175 flat angles P-C4'-P energy: -30.182 tors. eta vs tors. theta energy: -21.144 Dist. restrs. and SS energy: 1.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -425.692846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.692846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.133930 (E_RNA) where: Base-Base interactions energy: -264.098 where: short stacking energy: -116.840 Base-Backbone interact. energy: -0.655 local terms energy: -161.381574 where: bonds (distance) C4'-P energy: -46.757 bonds (distance) P-C4' energy: -40.001 flat angles C4'-P-C4' energy: -36.616 flat angles P-C4'-P energy: -20.227 tors. eta vs tors. theta energy: -17.782 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -688.512674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.512674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.864282 (E_RNA) where: Base-Base interactions energy: -448.016 where: short stacking energy: -193.675 Base-Backbone interact. energy: -0.273 local terms energy: -240.575729 where: bonds (distance) C4'-P energy: -51.704 bonds (distance) P-C4' energy: -42.779 flat angles C4'-P-C4' energy: -53.895 flat angles P-C4'-P energy: -35.068 tors. eta vs tors. theta energy: -57.131 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -725.810706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.810706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.217374 (E_RNA) where: Base-Base interactions energy: -475.402 where: short stacking energy: -208.658 Base-Backbone interact. energy: -2.560 local terms energy: -248.256079 where: bonds (distance) C4'-P energy: -41.180 bonds (distance) P-C4' energy: -46.729 flat angles C4'-P-C4' energy: -57.016 flat angles P-C4'-P energy: -38.160 tors. eta vs tors. theta energy: -65.170 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -608.648998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.648998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.081503 (E_RNA) where: Base-Base interactions energy: -388.586 where: short stacking energy: -193.746 Base-Backbone interact. energy: 0.763 local terms energy: -221.257746 where: bonds (distance) C4'-P energy: -42.507 bonds (distance) P-C4' energy: -48.277 flat angles C4'-P-C4' energy: -49.131 flat angles P-C4'-P energy: -27.139 tors. eta vs tors. theta energy: -54.203 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -601.169111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.169111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.977951 (E_RNA) where: Base-Base interactions energy: -374.768 where: short stacking energy: -169.104 Base-Backbone interact. energy: -1.142 local terms energy: -226.068125 where: bonds (distance) C4'-P energy: -51.969 bonds (distance) P-C4' energy: -47.592 flat angles C4'-P-C4' energy: -51.159 flat angles P-C4'-P energy: -29.871 tors. eta vs tors. theta energy: -45.478 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -523.572646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.572646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.236127 (E_RNA) where: Base-Base interactions energy: -305.673 where: short stacking energy: -147.464 Base-Backbone interact. energy: 1.264 local terms energy: -219.827011 where: bonds (distance) C4'-P energy: -40.850 bonds (distance) P-C4' energy: -43.304 flat angles C4'-P-C4' energy: -55.022 flat angles P-C4'-P energy: -36.735 tors. eta vs tors. theta energy: -43.915 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -521.376933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.376933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.911841 (E_RNA) where: Base-Base interactions energy: -327.122 where: short stacking energy: -156.714 Base-Backbone interact. energy: -0.229 local terms energy: -194.560405 where: bonds (distance) C4'-P energy: -36.578 bonds (distance) P-C4' energy: -42.537 flat angles C4'-P-C4' energy: -45.141 flat angles P-C4'-P energy: -25.330 tors. eta vs tors. theta energy: -44.974 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -495.701265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.701265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.506805 (E_RNA) where: Base-Base interactions energy: -314.509 where: short stacking energy: -147.488 Base-Backbone interact. energy: 0.389 local terms energy: -182.387504 where: bonds (distance) C4'-P energy: -34.771 bonds (distance) P-C4' energy: -39.564 flat angles C4'-P-C4' energy: -46.403 flat angles P-C4'-P energy: -28.931 tors. eta vs tors. theta energy: -32.719 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -469.072061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.072061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.641334 (E_RNA) where: Base-Base interactions energy: -287.867 where: short stacking energy: -128.901 Base-Backbone interact. energy: 0.078 local terms energy: -181.852936 where: bonds (distance) C4'-P energy: -39.149 bonds (distance) P-C4' energy: -41.408 flat angles C4'-P-C4' energy: -40.383 flat angles P-C4'-P energy: -27.573 tors. eta vs tors. theta energy: -33.339 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -457.613897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.613897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.026183 (E_RNA) where: Base-Base interactions energy: -280.560 where: short stacking energy: -126.362 Base-Backbone interact. energy: -0.889 local terms energy: -176.577123 where: bonds (distance) C4'-P energy: -37.689 bonds (distance) P-C4' energy: -43.264 flat angles C4'-P-C4' energy: -35.924 flat angles P-C4'-P energy: -25.798 tors. eta vs tors. theta energy: -33.901 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -420.300728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.300728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.554980 (E_RNA) where: Base-Base interactions energy: -259.819 where: short stacking energy: -116.710 Base-Backbone interact. energy: -0.055 local terms energy: -161.681839 where: bonds (distance) C4'-P energy: -30.236 bonds (distance) P-C4' energy: -45.050 flat angles C4'-P-C4' energy: -34.459 flat angles P-C4'-P energy: -28.295 tors. eta vs tors. theta energy: -23.640 Dist. restrs. and SS energy: 1.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -711.834758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.834758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.075974 (E_RNA) where: Base-Base interactions energy: -467.239 where: short stacking energy: -224.075 Base-Backbone interact. energy: 0.884 local terms energy: -245.721095 where: bonds (distance) C4'-P energy: -42.532 bonds (distance) P-C4' energy: -42.399 flat angles C4'-P-C4' energy: -49.174 flat angles P-C4'-P energy: -43.412 tors. eta vs tors. theta energy: -68.204 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -724.577559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.577559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.278459 (E_RNA) where: Base-Base interactions energy: -482.294 where: short stacking energy: -212.193 Base-Backbone interact. energy: -0.823 local terms energy: -242.161501 where: bonds (distance) C4'-P energy: -39.670 bonds (distance) P-C4' energy: -45.220 flat angles C4'-P-C4' energy: -50.920 flat angles P-C4'-P energy: -38.340 tors. eta vs tors. theta energy: -68.011 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -625.390275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.390275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.740566 (E_RNA) where: Base-Base interactions energy: -409.008 where: short stacking energy: -195.393 Base-Backbone interact. energy: -0.872 local terms energy: -215.859733 where: bonds (distance) C4'-P energy: -44.797 bonds (distance) P-C4' energy: -45.207 flat angles C4'-P-C4' energy: -44.459 flat angles P-C4'-P energy: -32.045 tors. eta vs tors. theta energy: -49.352 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -620.799335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.799335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.161692 (E_RNA) where: Base-Base interactions energy: -396.242 where: short stacking energy: -180.233 Base-Backbone interact. energy: -1.934 local terms energy: -222.985439 where: bonds (distance) C4'-P energy: -41.652 bonds (distance) P-C4' energy: -37.967 flat angles C4'-P-C4' energy: -53.255 flat angles P-C4'-P energy: -30.257 tors. eta vs tors. theta energy: -59.854 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -577.093338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.093338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.589305 (E_RNA) where: Base-Base interactions energy: -371.442 where: short stacking energy: -182.129 Base-Backbone interact. energy: 0.484 local terms energy: -206.630991 where: bonds (distance) C4'-P energy: -37.765 bonds (distance) P-C4' energy: -38.751 flat angles C4'-P-C4' energy: -45.237 flat angles P-C4'-P energy: -31.441 tors. eta vs tors. theta energy: -53.437 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -520.962223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.962223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.179525 (E_RNA) where: Base-Base interactions energy: -336.214 where: short stacking energy: -170.389 Base-Backbone interact. energy: 1.012 local terms energy: -185.977847 where: bonds (distance) C4'-P energy: -34.619 bonds (distance) P-C4' energy: -45.428 flat angles C4'-P-C4' energy: -36.041 flat angles P-C4'-P energy: -31.383 tors. eta vs tors. theta energy: -38.507 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -472.552880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.552880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.804080 (E_RNA) where: Base-Base interactions energy: -281.614 where: short stacking energy: -149.964 Base-Backbone interact. energy: -0.414 local terms energy: -190.775586 where: bonds (distance) C4'-P energy: -43.383 bonds (distance) P-C4' energy: -44.182 flat angles C4'-P-C4' energy: -41.638 flat angles P-C4'-P energy: -33.830 tors. eta vs tors. theta energy: -27.742 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -463.370783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.370783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.844570 (E_RNA) where: Base-Base interactions energy: -294.137 where: short stacking energy: -144.419 Base-Backbone interact. energy: -2.512 local terms energy: -167.194707 where: bonds (distance) C4'-P energy: -25.514 bonds (distance) P-C4' energy: -40.986 flat angles C4'-P-C4' energy: -41.283 flat angles P-C4'-P energy: -22.177 tors. eta vs tors. theta energy: -37.234 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -465.635318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.635318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.952328 (E_RNA) where: Base-Base interactions energy: -296.760 where: short stacking energy: -143.728 Base-Backbone interact. energy: 1.879 local terms energy: -171.071022 where: bonds (distance) C4'-P energy: -38.140 bonds (distance) P-C4' energy: -34.939 flat angles C4'-P-C4' energy: -41.425 flat angles P-C4'-P energy: -29.070 tors. eta vs tors. theta energy: -27.497 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -420.867386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.867386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.791298 (E_RNA) where: Base-Base interactions energy: -259.392 where: short stacking energy: -113.966 Base-Backbone interact. energy: -0.340 local terms energy: -162.058555 where: bonds (distance) C4'-P energy: -36.701 bonds (distance) P-C4' energy: -45.021 flat angles C4'-P-C4' energy: -35.479 flat angles P-C4'-P energy: -27.758 tors. eta vs tors. theta energy: -17.100 Dist. restrs. and SS energy: 0.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -712.433457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.433457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.598995 (E_RNA) where: Base-Base interactions energy: -465.142 where: short stacking energy: -199.130 Base-Backbone interact. energy: -0.672 local terms energy: -246.784940 where: bonds (distance) C4'-P energy: -51.986 bonds (distance) P-C4' energy: -48.663 flat angles C4'-P-C4' energy: -46.087 flat angles P-C4'-P energy: -37.577 tors. eta vs tors. theta energy: -62.472 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -691.547382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.547382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.049713 (E_RNA) where: Base-Base interactions energy: -451.833 where: short stacking energy: -210.485 Base-Backbone interact. energy: -1.072 local terms energy: -239.144819 where: bonds (distance) C4'-P energy: -40.285 bonds (distance) P-C4' energy: -46.579 flat angles C4'-P-C4' energy: -47.164 flat angles P-C4'-P energy: -36.103 tors. eta vs tors. theta energy: -69.013 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -652.314481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.314481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.446562 (E_RNA) where: Base-Base interactions energy: -431.373 where: short stacking energy: -188.633 Base-Backbone interact. energy: -1.302 local terms energy: -219.772098 where: bonds (distance) C4'-P energy: -47.350 bonds (distance) P-C4' energy: -37.507 flat angles C4'-P-C4' energy: -50.059 flat angles P-C4'-P energy: -39.161 tors. eta vs tors. theta energy: -45.696 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -594.175949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.175949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.955114 (E_RNA) where: Base-Base interactions energy: -401.926 where: short stacking energy: -177.115 Base-Backbone interact. energy: -0.775 local terms energy: -192.253655 where: bonds (distance) C4'-P energy: -43.198 bonds (distance) P-C4' energy: -31.058 flat angles C4'-P-C4' energy: -45.538 flat angles P-C4'-P energy: -22.786 tors. eta vs tors. theta energy: -49.674 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -558.355845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.355845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.585980 (E_RNA) where: Base-Base interactions energy: -363.126 where: short stacking energy: -175.718 Base-Backbone interact. energy: 1.099 local terms energy: -196.559816 where: bonds (distance) C4'-P energy: -40.570 bonds (distance) P-C4' energy: -30.134 flat angles C4'-P-C4' energy: -42.760 flat angles P-C4'-P energy: -35.066 tors. eta vs tors. theta energy: -48.029 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -498.933467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.933467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.035111 (E_RNA) where: Base-Base interactions energy: -305.294 where: short stacking energy: -147.872 Base-Backbone interact. energy: -0.265 local terms energy: -194.475465 where: bonds (distance) C4'-P energy: -42.224 bonds (distance) P-C4' energy: -42.897 flat angles C4'-P-C4' energy: -40.436 flat angles P-C4'-P energy: -30.870 tors. eta vs tors. theta energy: -38.048 Dist. restrs. and SS energy: 1.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -500.473010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.473010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.519390 (E_RNA) where: Base-Base interactions energy: -305.658 where: short stacking energy: -154.835 Base-Backbone interact. energy: 3.710 local terms energy: -198.570933 where: bonds (distance) C4'-P energy: -36.143 bonds (distance) P-C4' energy: -54.753 flat angles C4'-P-C4' energy: -46.595 flat angles P-C4'-P energy: -31.979 tors. eta vs tors. theta energy: -29.100 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -457.433878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.433878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.736193 (E_RNA) where: Base-Base interactions energy: -293.191 where: short stacking energy: -125.912 Base-Backbone interact. energy: 0.530 local terms energy: -165.075298 where: bonds (distance) C4'-P energy: -30.430 bonds (distance) P-C4' energy: -44.603 flat angles C4'-P-C4' energy: -33.859 flat angles P-C4'-P energy: -30.249 tors. eta vs tors. theta energy: -25.934 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -440.724857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.724857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.249401 (E_RNA) where: Base-Base interactions energy: -272.604 where: short stacking energy: -137.678 Base-Backbone interact. energy: 1.179 local terms energy: -169.825111 where: bonds (distance) C4'-P energy: -33.058 bonds (distance) P-C4' energy: -30.612 flat angles C4'-P-C4' energy: -44.133 flat angles P-C4'-P energy: -33.678 tors. eta vs tors. theta energy: -28.345 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -446.651942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.651942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.970135 (E_RNA) where: Base-Base interactions energy: -270.488 where: short stacking energy: -128.106 Base-Backbone interact. energy: 0.867 local terms energy: -177.349846 where: bonds (distance) C4'-P energy: -44.410 bonds (distance) P-C4' energy: -41.701 flat angles C4'-P-C4' energy: -43.235 flat angles P-C4'-P energy: -16.606 tors. eta vs tors. theta energy: -31.398 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -715.473425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.473425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.842365 (E_RNA) where: Base-Base interactions energy: -481.035 where: short stacking energy: -224.544 Base-Backbone interact. energy: 0.808 local terms energy: -235.615490 where: bonds (distance) C4'-P energy: -46.957 bonds (distance) P-C4' energy: -45.233 flat angles C4'-P-C4' energy: -50.602 flat angles P-C4'-P energy: -31.761 tors. eta vs tors. theta energy: -61.062 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -669.116051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.116051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.463489 (E_RNA) where: Base-Base interactions energy: -432.399 where: short stacking energy: -206.891 Base-Backbone interact. energy: -1.934 local terms energy: -235.130479 where: bonds (distance) C4'-P energy: -47.466 bonds (distance) P-C4' energy: -49.419 flat angles C4'-P-C4' energy: -49.035 flat angles P-C4'-P energy: -28.219 tors. eta vs tors. theta energy: -60.992 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -658.895317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.895317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.014281 (E_RNA) where: Base-Base interactions energy: -433.970 where: short stacking energy: -195.942 Base-Backbone interact. energy: 0.251 local terms energy: -225.295679 where: bonds (distance) C4'-P energy: -41.440 bonds (distance) P-C4' energy: -46.429 flat angles C4'-P-C4' energy: -52.832 flat angles P-C4'-P energy: -33.542 tors. eta vs tors. theta energy: -51.053 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -611.302141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.302141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.844774 (E_RNA) where: Base-Base interactions energy: -399.122 where: short stacking energy: -176.453 Base-Backbone interact. energy: -0.545 local terms energy: -212.177636 where: bonds (distance) C4'-P energy: -44.065 bonds (distance) P-C4' energy: -47.368 flat angles C4'-P-C4' energy: -48.912 flat angles P-C4'-P energy: -20.745 tors. eta vs tors. theta energy: -51.087 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -525.865648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.865648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.404903 (E_RNA) where: Base-Base interactions energy: -311.414 where: short stacking energy: -143.284 Base-Backbone interact. energy: -0.635 local terms energy: -214.355480 where: bonds (distance) C4'-P energy: -42.916 bonds (distance) P-C4' energy: -50.837 flat angles C4'-P-C4' energy: -50.120 flat angles P-C4'-P energy: -32.690 tors. eta vs tors. theta energy: -37.792 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -500.827701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.827701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.561497 (E_RNA) where: Base-Base interactions energy: -309.446 where: short stacking energy: -144.700 Base-Backbone interact. energy: -0.738 local terms energy: -191.377482 where: bonds (distance) C4'-P energy: -49.100 bonds (distance) P-C4' energy: -34.047 flat angles C4'-P-C4' energy: -45.227 flat angles P-C4'-P energy: -31.495 tors. eta vs tors. theta energy: -31.508 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -490.781924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.781924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.102243 (E_RNA) where: Base-Base interactions energy: -304.498 where: short stacking energy: -143.542 Base-Backbone interact. energy: -0.739 local terms energy: -185.865010 where: bonds (distance) C4'-P energy: -39.373 bonds (distance) P-C4' energy: -36.181 flat angles C4'-P-C4' energy: -43.796 flat angles P-C4'-P energy: -28.167 tors. eta vs tors. theta energy: -38.348 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -476.137721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.137721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.729380 (E_RNA) where: Base-Base interactions energy: -303.253 where: short stacking energy: -146.308 Base-Backbone interact. energy: 0.129 local terms energy: -173.606194 where: bonds (distance) C4'-P energy: -33.558 bonds (distance) P-C4' energy: -38.434 flat angles C4'-P-C4' energy: -43.993 flat angles P-C4'-P energy: -25.656 tors. eta vs tors. theta energy: -31.964 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -444.462751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.462751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.760915 (E_RNA) where: Base-Base interactions energy: -285.338 where: short stacking energy: -124.892 Base-Backbone interact. energy: 1.058 local terms energy: -160.481159 where: bonds (distance) C4'-P energy: -37.023 bonds (distance) P-C4' energy: -36.079 flat angles C4'-P-C4' energy: -36.903 flat angles P-C4'-P energy: -21.198 tors. eta vs tors. theta energy: -29.278 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -442.612243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.612243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.001690 (E_RNA) where: Base-Base interactions energy: -282.844 where: short stacking energy: -129.522 Base-Backbone interact. energy: -1.659 local terms energy: -158.498978 where: bonds (distance) C4'-P energy: -37.828 bonds (distance) P-C4' energy: -34.370 flat angles C4'-P-C4' energy: -37.051 flat angles P-C4'-P energy: -24.038 tors. eta vs tors. theta energy: -25.211 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -696.172065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.172065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.472676 (E_RNA) where: Base-Base interactions energy: -454.952 where: short stacking energy: -209.555 Base-Backbone interact. energy: -0.206 local terms energy: -241.314793 where: bonds (distance) C4'-P energy: -46.761 bonds (distance) P-C4' energy: -41.332 flat angles C4'-P-C4' energy: -45.857 flat angles P-C4'-P energy: -40.085 tors. eta vs tors. theta energy: -67.279 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -669.823496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.823496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.016720 (E_RNA) where: Base-Base interactions energy: -432.936 where: short stacking energy: -194.542 Base-Backbone interact. energy: -0.019 local terms energy: -237.060768 where: bonds (distance) C4'-P energy: -46.307 bonds (distance) P-C4' energy: -49.944 flat angles C4'-P-C4' energy: -43.934 flat angles P-C4'-P energy: -40.420 tors. eta vs tors. theta energy: -56.455 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -657.033794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.033794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.742536 (E_RNA) where: Base-Base interactions energy: -427.144 where: short stacking energy: -178.955 Base-Backbone interact. energy: -2.291 local terms energy: -229.307496 where: bonds (distance) C4'-P energy: -50.109 bonds (distance) P-C4' energy: -43.027 flat angles C4'-P-C4' energy: -45.762 flat angles P-C4'-P energy: -38.958 tors. eta vs tors. theta energy: -51.452 Dist. restrs. and SS energy: 1.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -611.956704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.956704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.521510 (E_RNA) where: Base-Base interactions energy: -394.442 where: short stacking energy: -180.757 Base-Backbone interact. energy: -0.584 local terms energy: -217.495932 where: bonds (distance) C4'-P energy: -44.135 bonds (distance) P-C4' energy: -44.139 flat angles C4'-P-C4' energy: -52.198 flat angles P-C4'-P energy: -32.231 tors. eta vs tors. theta energy: -44.793 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -494.997091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.997091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.890384 (E_RNA) where: Base-Base interactions energy: -295.392 where: short stacking energy: -143.857 Base-Backbone interact. energy: 0.338 local terms energy: -201.835923 where: bonds (distance) C4'-P energy: -37.185 bonds (distance) P-C4' energy: -50.143 flat angles C4'-P-C4' energy: -49.952 flat angles P-C4'-P energy: -30.804 tors. eta vs tors. theta energy: -33.752 Dist. restrs. and SS energy: 1.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -505.629906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.629906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.081847 (E_RNA) where: Base-Base interactions energy: -323.347 where: short stacking energy: -147.105 Base-Backbone interact. energy: 3.143 local terms energy: -185.877935 where: bonds (distance) C4'-P energy: -38.135 bonds (distance) P-C4' energy: -40.679 flat angles C4'-P-C4' energy: -42.667 flat angles P-C4'-P energy: -30.457 tors. eta vs tors. theta energy: -33.940 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -510.688822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.688822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.031883 (E_RNA) where: Base-Base interactions energy: -322.452 where: short stacking energy: -153.822 Base-Backbone interact. energy: -0.491 local terms energy: -188.089448 where: bonds (distance) C4'-P energy: -46.804 bonds (distance) P-C4' energy: -34.244 flat angles C4'-P-C4' energy: -49.334 flat angles P-C4'-P energy: -29.740 tors. eta vs tors. theta energy: -27.967 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -469.056159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.056159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.336580 (E_RNA) where: Base-Base interactions energy: -273.724 where: short stacking energy: -142.130 Base-Backbone interact. energy: 0.857 local terms energy: -196.469490 where: bonds (distance) C4'-P energy: -41.600 bonds (distance) P-C4' energy: -50.835 flat angles C4'-P-C4' energy: -41.533 flat angles P-C4'-P energy: -27.584 tors. eta vs tors. theta energy: -34.917 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -444.710282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.710282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.014104 (E_RNA) where: Base-Base interactions energy: -270.926 where: short stacking energy: -135.064 Base-Backbone interact. energy: 1.519 local terms energy: -176.607402 where: bonds (distance) C4'-P energy: -41.476 bonds (distance) P-C4' energy: -40.217 flat angles C4'-P-C4' energy: -45.043 flat angles P-C4'-P energy: -22.002 tors. eta vs tors. theta energy: -27.869 Dist. restrs. and SS energy: 1.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -412.354266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.354266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.107256 (E_RNA) where: Base-Base interactions energy: -253.861 where: short stacking energy: -105.325 Base-Backbone interact. energy: -0.600 local terms energy: -158.646584 where: bonds (distance) C4'-P energy: -48.684 bonds (distance) P-C4' energy: -32.443 flat angles C4'-P-C4' energy: -40.050 flat angles P-C4'-P energy: -22.941 tors. eta vs tors. theta energy: -14.529 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -702.434557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.434557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.635463 (E_RNA) where: Base-Base interactions energy: -452.108 where: short stacking energy: -230.108 Base-Backbone interact. energy: -1.679 local terms energy: -248.849100 where: bonds (distance) C4'-P energy: -46.518 bonds (distance) P-C4' energy: -47.306 flat angles C4'-P-C4' energy: -48.715 flat angles P-C4'-P energy: -32.208 tors. eta vs tors. theta energy: -74.102 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -647.147453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.147453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.301252 (E_RNA) where: Base-Base interactions energy: -424.752 where: short stacking energy: -186.531 Base-Backbone interact. energy: -1.446 local terms energy: -222.103508 where: bonds (distance) C4'-P energy: -47.745 bonds (distance) P-C4' energy: -41.959 flat angles C4'-P-C4' energy: -52.189 flat angles P-C4'-P energy: -29.434 tors. eta vs tors. theta energy: -50.776 Dist. restrs. and SS energy: 1.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -662.431508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.431508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.077144 (E_RNA) where: Base-Base interactions energy: -445.890 where: short stacking energy: -190.462 Base-Backbone interact. energy: -1.757 local terms energy: -215.430079 where: bonds (distance) C4'-P energy: -42.446 bonds (distance) P-C4' energy: -47.869 flat angles C4'-P-C4' energy: -42.449 flat angles P-C4'-P energy: -30.599 tors. eta vs tors. theta energy: -52.066 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -605.420948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.420948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.944872 (E_RNA) where: Base-Base interactions energy: -382.292 where: short stacking energy: -181.520 Base-Backbone interact. energy: -0.461 local terms energy: -223.192065 where: bonds (distance) C4'-P energy: -44.158 bonds (distance) P-C4' energy: -54.142 flat angles C4'-P-C4' energy: -51.729 flat angles P-C4'-P energy: -26.391 tors. eta vs tors. theta energy: -46.773 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -506.378642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.378642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.628467 (E_RNA) where: Base-Base interactions energy: -312.885 where: short stacking energy: -149.595 Base-Backbone interact. energy: -0.018 local terms energy: -193.725231 where: bonds (distance) C4'-P energy: -38.686 bonds (distance) P-C4' energy: -39.896 flat angles C4'-P-C4' energy: -47.164 flat angles P-C4'-P energy: -29.882 tors. eta vs tors. theta energy: -38.098 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -492.910963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.910963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.012323 (E_RNA) where: Base-Base interactions energy: -301.449 where: short stacking energy: -143.460 Base-Backbone interact. energy: -0.323 local terms energy: -191.240935 where: bonds (distance) C4'-P energy: -36.882 bonds (distance) P-C4' energy: -46.804 flat angles C4'-P-C4' energy: -45.872 flat angles P-C4'-P energy: -25.783 tors. eta vs tors. theta energy: -35.899 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -500.925650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.925650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.761087 (E_RNA) where: Base-Base interactions energy: -319.590 where: short stacking energy: -149.352 Base-Backbone interact. energy: 0.175 local terms energy: -182.345970 where: bonds (distance) C4'-P energy: -40.138 bonds (distance) P-C4' energy: -44.554 flat angles C4'-P-C4' energy: -41.150 flat angles P-C4'-P energy: -28.992 tors. eta vs tors. theta energy: -27.513 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -448.079736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.079736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.283708 (E_RNA) where: Base-Base interactions energy: -275.878 where: short stacking energy: -121.599 Base-Backbone interact. energy: -0.076 local terms energy: -172.329753 where: bonds (distance) C4'-P energy: -39.800 bonds (distance) P-C4' energy: -47.925 flat angles C4'-P-C4' energy: -40.521 flat angles P-C4'-P energy: -22.745 tors. eta vs tors. theta energy: -21.339 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -443.025865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.025865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.955399 (E_RNA) where: Base-Base interactions energy: -283.796 where: short stacking energy: -129.289 Base-Backbone interact. energy: -1.083 local terms energy: -160.076631 where: bonds (distance) C4'-P energy: -35.512 bonds (distance) P-C4' energy: -36.914 flat angles C4'-P-C4' energy: -42.634 flat angles P-C4'-P energy: -23.312 tors. eta vs tors. theta energy: -21.705 Dist. restrs. and SS energy: 1.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -434.439683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.439683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.119945 (E_RNA) where: Base-Base interactions energy: -251.555 where: short stacking energy: -109.944 Base-Backbone interact. energy: -0.660 local terms energy: -182.905029 where: bonds (distance) C4'-P energy: -42.014 bonds (distance) P-C4' energy: -47.669 flat angles C4'-P-C4' energy: -39.659 flat angles P-C4'-P energy: -24.913 tors. eta vs tors. theta energy: -28.651 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -668.356871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.356871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.590716 (E_RNA) where: Base-Base interactions energy: -423.612 where: short stacking energy: -205.475 Base-Backbone interact. energy: -0.772 local terms energy: -245.206710 where: bonds (distance) C4'-P energy: -46.258 bonds (distance) P-C4' energy: -52.306 flat angles C4'-P-C4' energy: -48.590 flat angles P-C4'-P energy: -35.623 tors. eta vs tors. theta energy: -62.430 Dist. restrs. and SS energy: 1.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -674.998043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.998043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.399978 (E_RNA) where: Base-Base interactions energy: -450.220 where: short stacking energy: -220.882 Base-Backbone interact. energy: -1.237 local terms energy: -223.942728 where: bonds (distance) C4'-P energy: -42.988 bonds (distance) P-C4' energy: -49.588 flat angles C4'-P-C4' energy: -42.275 flat angles P-C4'-P energy: -30.757 tors. eta vs tors. theta energy: -58.335 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -679.377860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.377860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.922979 (E_RNA) where: Base-Base interactions energy: -427.654 where: short stacking energy: -184.208 Base-Backbone interact. energy: 3.026 local terms energy: -255.294250 where: bonds (distance) C4'-P energy: -53.102 bonds (distance) P-C4' energy: -46.164 flat angles C4'-P-C4' energy: -49.744 flat angles P-C4'-P energy: -40.231 tors. eta vs tors. theta energy: -66.054 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -611.883135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.883135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.965297 (E_RNA) where: Base-Base interactions energy: -393.260 where: short stacking energy: -183.776 Base-Backbone interact. energy: -1.486 local terms energy: -219.219921 where: bonds (distance) C4'-P energy: -37.007 bonds (distance) P-C4' energy: -45.697 flat angles C4'-P-C4' energy: -50.320 flat angles P-C4'-P energy: -29.618 tors. eta vs tors. theta energy: -56.577 Dist. restrs. and SS energy: 2.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -504.188026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.188026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.414850 (E_RNA) where: Base-Base interactions energy: -302.447 where: short stacking energy: -148.422 Base-Backbone interact. energy: -0.708 local terms energy: -201.260010 where: bonds (distance) C4'-P energy: -45.944 bonds (distance) P-C4' energy: -49.205 flat angles C4'-P-C4' energy: -37.687 flat angles P-C4'-P energy: -32.613 tors. eta vs tors. theta energy: -35.811 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -508.991538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.991538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.621567 (E_RNA) where: Base-Base interactions energy: -304.059 where: short stacking energy: -157.162 Base-Backbone interact. energy: -1.143 local terms energy: -204.419967 where: bonds (distance) C4'-P energy: -44.254 bonds (distance) P-C4' energy: -34.988 flat angles C4'-P-C4' energy: -42.697 flat angles P-C4'-P energy: -35.192 tors. eta vs tors. theta energy: -47.290 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -486.060126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.060126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.404802 (E_RNA) where: Base-Base interactions energy: -303.409 where: short stacking energy: -140.213 Base-Backbone interact. energy: 0.043 local terms energy: -183.039456 where: bonds (distance) C4'-P energy: -41.111 bonds (distance) P-C4' energy: -37.345 flat angles C4'-P-C4' energy: -44.812 flat angles P-C4'-P energy: -26.540 tors. eta vs tors. theta energy: -33.231 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -477.364989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.364989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.541102 (E_RNA) where: Base-Base interactions energy: -296.692 where: short stacking energy: -135.025 Base-Backbone interact. energy: -1.040 local terms energy: -179.808724 where: bonds (distance) C4'-P energy: -40.902 bonds (distance) P-C4' energy: -35.547 flat angles C4'-P-C4' energy: -48.142 flat angles P-C4'-P energy: -21.048 tors. eta vs tors. theta energy: -34.170 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -467.816083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.816083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.095713 (E_RNA) where: Base-Base interactions energy: -302.214 where: short stacking energy: -141.852 Base-Backbone interact. energy: 0.209 local terms energy: -166.090860 where: bonds (distance) C4'-P energy: -33.156 bonds (distance) P-C4' energy: -38.819 flat angles C4'-P-C4' energy: -42.540 flat angles P-C4'-P energy: -18.924 tors. eta vs tors. theta energy: -32.652 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -431.636879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.636879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.850036 (E_RNA) where: Base-Base interactions energy: -266.709 where: short stacking energy: -123.206 Base-Backbone interact. energy: -1.428 local terms energy: -164.713016 where: bonds (distance) C4'-P energy: -40.793 bonds (distance) P-C4' energy: -40.693 flat angles C4'-P-C4' energy: -42.132 flat angles P-C4'-P energy: -19.248 tors. eta vs tors. theta energy: -21.847 Dist. restrs. and SS energy: 1.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -724.536180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.536180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.759957 (E_RNA) where: Base-Base interactions energy: -472.330 where: short stacking energy: -215.102 Base-Backbone interact. energy: -1.109 local terms energy: -251.320868 where: bonds (distance) C4'-P energy: -48.488 bonds (distance) P-C4' energy: -45.501 flat angles C4'-P-C4' energy: -54.332 flat angles P-C4'-P energy: -37.177 tors. eta vs tors. theta energy: -65.824 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -660.015185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.015185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.308001 (E_RNA) where: Base-Base interactions energy: -419.852 where: short stacking energy: -199.091 Base-Backbone interact. energy: -0.483 local terms energy: -239.972555 where: bonds (distance) C4'-P energy: -50.100 bonds (distance) P-C4' energy: -43.093 flat angles C4'-P-C4' energy: -45.822 flat angles P-C4'-P energy: -36.683 tors. eta vs tors. theta energy: -64.275 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -662.793654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.793654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.321629 (E_RNA) where: Base-Base interactions energy: -430.019 where: short stacking energy: -193.623 Base-Backbone interact. energy: -1.166 local terms energy: -232.136190 where: bonds (distance) C4'-P energy: -48.840 bonds (distance) P-C4' energy: -50.802 flat angles C4'-P-C4' energy: -51.531 flat angles P-C4'-P energy: -27.955 tors. eta vs tors. theta energy: -53.008 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -619.108620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.108620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.259643 (E_RNA) where: Base-Base interactions energy: -409.077 where: short stacking energy: -191.287 Base-Backbone interact. energy: -0.215 local terms energy: -210.967086 where: bonds (distance) C4'-P energy: -41.609 bonds (distance) P-C4' energy: -47.107 flat angles C4'-P-C4' energy: -42.806 flat angles P-C4'-P energy: -29.500 tors. eta vs tors. theta energy: -49.945 Dist. restrs. and SS energy: 1.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -527.103005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.103005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.426158 (E_RNA) where: Base-Base interactions energy: -321.405 where: short stacking energy: -150.712 Base-Backbone interact. energy: -0.381 local terms energy: -205.640413 where: bonds (distance) C4'-P energy: -43.578 bonds (distance) P-C4' energy: -49.573 flat angles C4'-P-C4' energy: -38.585 flat angles P-C4'-P energy: -31.124 tors. eta vs tors. theta energy: -42.780 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -563.571789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.571789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.825182 (E_RNA) where: Base-Base interactions energy: -386.306 where: short stacking energy: -170.729 Base-Backbone interact. energy: 3.497 local terms energy: -181.016368 where: bonds (distance) C4'-P energy: -41.742 bonds (distance) P-C4' energy: -39.051 flat angles C4'-P-C4' energy: -34.555 flat angles P-C4'-P energy: -21.003 tors. eta vs tors. theta energy: -44.665 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -469.567892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.567892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.951663 (E_RNA) where: Base-Base interactions energy: -291.266 where: short stacking energy: -140.891 Base-Backbone interact. energy: -0.046 local terms energy: -178.639105 where: bonds (distance) C4'-P energy: -32.426 bonds (distance) P-C4' energy: -41.933 flat angles C4'-P-C4' energy: -40.476 flat angles P-C4'-P energy: -29.853 tors. eta vs tors. theta energy: -33.952 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -481.038623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.038623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.404300 (E_RNA) where: Base-Base interactions energy: -289.236 where: short stacking energy: -148.130 Base-Backbone interact. energy: -0.561 local terms energy: -192.607248 where: bonds (distance) C4'-P energy: -42.120 bonds (distance) P-C4' energy: -45.860 flat angles C4'-P-C4' energy: -41.554 flat angles P-C4'-P energy: -27.404 tors. eta vs tors. theta energy: -35.670 Dist. restrs. and SS energy: 1.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -462.760793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.760793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.963445 (E_RNA) where: Base-Base interactions energy: -278.791 where: short stacking energy: -128.132 Base-Backbone interact. energy: 2.844 local terms energy: -189.016777 where: bonds (distance) C4'-P energy: -43.202 bonds (distance) P-C4' energy: -46.613 flat angles C4'-P-C4' energy: -44.011 flat angles P-C4'-P energy: -28.497 tors. eta vs tors. theta energy: -26.694 Dist. restrs. and SS energy: 2.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -420.412235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.412235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.377876 (E_RNA) where: Base-Base interactions energy: -274.165 where: short stacking energy: -131.728 Base-Backbone interact. energy: -0.415 local terms energy: -146.797463 where: bonds (distance) C4'-P energy: -34.927 bonds (distance) P-C4' energy: -34.499 flat angles C4'-P-C4' energy: -30.677 flat angles P-C4'-P energy: -20.462 tors. eta vs tors. theta energy: -26.232 Dist. restrs. and SS energy: 0.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -710.606755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.606755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.242828 (E_RNA) where: Base-Base interactions energy: -473.135 where: short stacking energy: -217.646 Base-Backbone interact. energy: 1.541 local terms energy: -239.648139 where: bonds (distance) C4'-P energy: -46.262 bonds (distance) P-C4' energy: -45.119 flat angles C4'-P-C4' energy: -44.346 flat angles P-C4'-P energy: -38.092 tors. eta vs tors. theta energy: -65.830 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -664.754960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.754960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.994515 (E_RNA) where: Base-Base interactions energy: -443.786 where: short stacking energy: -207.071 Base-Backbone interact. energy: 1.284 local terms energy: -222.492281 where: bonds (distance) C4'-P energy: -28.771 bonds (distance) P-C4' energy: -39.753 flat angles C4'-P-C4' energy: -53.331 flat angles P-C4'-P energy: -38.476 tors. eta vs tors. theta energy: -62.162 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -648.341064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.341064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.662396 (E_RNA) where: Base-Base interactions energy: -416.091 where: short stacking energy: -207.295 Base-Backbone interact. energy: -1.131 local terms energy: -231.440409 where: bonds (distance) C4'-P energy: -39.543 bonds (distance) P-C4' energy: -48.830 flat angles C4'-P-C4' energy: -54.377 flat angles P-C4'-P energy: -29.526 tors. eta vs tors. theta energy: -59.165 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -591.633728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.633728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.070758 (E_RNA) where: Base-Base interactions energy: -385.112 where: short stacking energy: -167.453 Base-Backbone interact. energy: -2.280 local terms energy: -204.678531 where: bonds (distance) C4'-P energy: -49.357 bonds (distance) P-C4' energy: -42.222 flat angles C4'-P-C4' energy: -43.703 flat angles P-C4'-P energy: -24.748 tors. eta vs tors. theta energy: -44.647 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -576.212593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.212593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.637959 (E_RNA) where: Base-Base interactions energy: -377.559 where: short stacking energy: -169.743 Base-Backbone interact. energy: -0.245 local terms energy: -198.833436 where: bonds (distance) C4'-P energy: -37.613 bonds (distance) P-C4' energy: -43.581 flat angles C4'-P-C4' energy: -42.397 flat angles P-C4'-P energy: -26.328 tors. eta vs tors. theta energy: -48.915 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -518.975182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.975182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.367799 (E_RNA) where: Base-Base interactions energy: -325.072 where: short stacking energy: -134.813 Base-Backbone interact. energy: -1.045 local terms energy: -193.250945 where: bonds (distance) C4'-P energy: -41.132 bonds (distance) P-C4' energy: -41.410 flat angles C4'-P-C4' energy: -44.101 flat angles P-C4'-P energy: -35.150 tors. eta vs tors. theta energy: -31.457 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -465.033015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.033015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.669276 (E_RNA) where: Base-Base interactions energy: -279.961 where: short stacking energy: -135.020 Base-Backbone interact. energy: -3.879 local terms energy: -181.829086 where: bonds (distance) C4'-P energy: -32.007 bonds (distance) P-C4' energy: -49.226 flat angles C4'-P-C4' energy: -46.046 flat angles P-C4'-P energy: -28.797 tors. eta vs tors. theta energy: -25.754 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -470.073399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.073399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.763388 (E_RNA) where: Base-Base interactions energy: -298.958 where: short stacking energy: -145.054 Base-Backbone interact. energy: -0.196 local terms energy: -171.608980 where: bonds (distance) C4'-P energy: -34.680 bonds (distance) P-C4' energy: -36.177 flat angles C4'-P-C4' energy: -33.650 flat angles P-C4'-P energy: -30.876 tors. eta vs tors. theta energy: -36.225 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -446.671972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.671972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.065153 (E_RNA) where: Base-Base interactions energy: -280.325 where: short stacking energy: -132.511 Base-Backbone interact. energy: -1.145 local terms energy: -165.594770 where: bonds (distance) C4'-P energy: -33.923 bonds (distance) P-C4' energy: -35.588 flat angles C4'-P-C4' energy: -45.227 flat angles P-C4'-P energy: -26.952 tors. eta vs tors. theta energy: -23.905 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -430.357727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.357727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.866623 (E_RNA) where: Base-Base interactions energy: -268.904 where: short stacking energy: -124.308 Base-Backbone interact. energy: -0.421 local terms energy: -161.541793 where: bonds (distance) C4'-P energy: -36.928 bonds (distance) P-C4' energy: -35.605 flat angles C4'-P-C4' energy: -39.013 flat angles P-C4'-P energy: -24.980 tors. eta vs tors. theta energy: -25.016 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -731.993497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.993497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.028267 (E_RNA) where: Base-Base interactions energy: -483.514 where: short stacking energy: -216.508 Base-Backbone interact. energy: -2.888 local terms energy: -246.626807 where: bonds (distance) C4'-P energy: -43.014 bonds (distance) P-C4' energy: -51.502 flat angles C4'-P-C4' energy: -50.131 flat angles P-C4'-P energy: -37.248 tors. eta vs tors. theta energy: -64.731 Dist. restrs. and SS energy: 1.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -669.938105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.938105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.109343 (E_RNA) where: Base-Base interactions energy: -432.370 where: short stacking energy: -206.619 Base-Backbone interact. energy: -0.969 local terms energy: -236.770705 where: bonds (distance) C4'-P energy: -38.133 bonds (distance) P-C4' energy: -53.706 flat angles C4'-P-C4' energy: -45.417 flat angles P-C4'-P energy: -37.566 tors. eta vs tors. theta energy: -61.948 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -657.275088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.275088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.661908 (E_RNA) where: Base-Base interactions energy: -437.926 where: short stacking energy: -190.575 Base-Backbone interact. energy: -2.219 local terms energy: -217.515996 where: bonds (distance) C4'-P energy: -39.353 bonds (distance) P-C4' energy: -35.580 flat angles C4'-P-C4' energy: -53.166 flat angles P-C4'-P energy: -29.126 tors. eta vs tors. theta energy: -60.291 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -598.666667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.666667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.934479 (E_RNA) where: Base-Base interactions energy: -390.993 where: short stacking energy: -172.722 Base-Backbone interact. energy: -0.951 local terms energy: -206.989647 where: bonds (distance) C4'-P energy: -40.595 bonds (distance) P-C4' energy: -43.949 flat angles C4'-P-C4' energy: -45.205 flat angles P-C4'-P energy: -25.385 tors. eta vs tors. theta energy: -51.855 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -599.685242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.685242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.164782 (E_RNA) where: Base-Base interactions energy: -384.574 where: short stacking energy: -166.305 Base-Backbone interact. energy: -0.955 local terms energy: -214.635750 where: bonds (distance) C4'-P energy: -44.351 bonds (distance) P-C4' energy: -42.738 flat angles C4'-P-C4' energy: -45.645 flat angles P-C4'-P energy: -38.218 tors. eta vs tors. theta energy: -43.684 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -498.459812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.459812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.771559 (E_RNA) where: Base-Base interactions energy: -315.162 where: short stacking energy: -150.548 Base-Backbone interact. energy: -0.712 local terms energy: -182.896878 where: bonds (distance) C4'-P energy: -38.622 bonds (distance) P-C4' energy: -39.416 flat angles C4'-P-C4' energy: -40.839 flat angles P-C4'-P energy: -31.628 tors. eta vs tors. theta energy: -32.392 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -479.496034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.496034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.102806 (E_RNA) where: Base-Base interactions energy: -300.737 where: short stacking energy: -146.351 Base-Backbone interact. energy: -0.121 local terms energy: -179.244395 where: bonds (distance) C4'-P energy: -40.752 bonds (distance) P-C4' energy: -41.700 flat angles C4'-P-C4' energy: -45.882 flat angles P-C4'-P energy: -15.176 tors. eta vs tors. theta energy: -35.734 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -502.576709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.576709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.304669 (E_RNA) where: Base-Base interactions energy: -311.703 where: short stacking energy: -141.137 Base-Backbone interact. energy: -0.298 local terms energy: -191.303142 where: bonds (distance) C4'-P energy: -40.326 bonds (distance) P-C4' energy: -45.939 flat angles C4'-P-C4' energy: -47.681 flat angles P-C4'-P energy: -20.295 tors. eta vs tors. theta energy: -37.062 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -440.652614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.652614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.733943 (E_RNA) where: Base-Base interactions energy: -258.615 where: short stacking energy: -123.901 Base-Backbone interact. energy: 0.964 local terms energy: -183.083398 where: bonds (distance) C4'-P energy: -43.610 bonds (distance) P-C4' energy: -41.233 flat angles C4'-P-C4' energy: -46.459 flat angles P-C4'-P energy: -29.776 tors. eta vs tors. theta energy: -22.006 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -468.916223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.916223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.342345 (E_RNA) where: Base-Base interactions energy: -294.429 where: short stacking energy: -139.598 Base-Backbone interact. energy: -1.273 local terms energy: -173.640482 where: bonds (distance) C4'-P energy: -35.644 bonds (distance) P-C4' energy: -25.377 flat angles C4'-P-C4' energy: -45.246 flat angles P-C4'-P energy: -27.679 tors. eta vs tors. theta energy: -39.694 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -707.375300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.375300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.534188 (E_RNA) where: Base-Base interactions energy: -463.205 where: short stacking energy: -225.278 Base-Backbone interact. energy: 0.156 local terms energy: -244.485280 where: bonds (distance) C4'-P energy: -40.500 bonds (distance) P-C4' energy: -48.527 flat angles C4'-P-C4' energy: -54.565 flat angles P-C4'-P energy: -36.462 tors. eta vs tors. theta energy: -64.430 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -690.130475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.130475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.539541 (E_RNA) where: Base-Base interactions energy: -442.998 where: short stacking energy: -196.729 Base-Backbone interact. energy: -1.093 local terms energy: -246.448662 where: bonds (distance) C4'-P energy: -45.757 bonds (distance) P-C4' energy: -46.720 flat angles C4'-P-C4' energy: -45.771 flat angles P-C4'-P energy: -41.171 tors. eta vs tors. theta energy: -67.030 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -668.536116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.536116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.751850 (E_RNA) where: Base-Base interactions energy: -425.600 where: short stacking energy: -208.388 Base-Backbone interact. energy: -1.059 local terms energy: -242.092588 where: bonds (distance) C4'-P energy: -51.397 bonds (distance) P-C4' energy: -44.816 flat angles C4'-P-C4' energy: -47.646 flat angles P-C4'-P energy: -32.422 tors. eta vs tors. theta energy: -65.813 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -602.382580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.382580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.924590 (E_RNA) where: Base-Base interactions energy: -402.496 where: short stacking energy: -179.177 Base-Backbone interact. energy: 0.065 local terms energy: -200.494111 where: bonds (distance) C4'-P energy: -43.698 bonds (distance) P-C4' energy: -39.996 flat angles C4'-P-C4' energy: -42.427 flat angles P-C4'-P energy: -25.532 tors. eta vs tors. theta energy: -48.842 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -559.961855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.961855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.284397 (E_RNA) where: Base-Base interactions energy: -354.956 where: short stacking energy: -160.476 Base-Backbone interact. energy: -1.736 local terms energy: -203.592381 where: bonds (distance) C4'-P energy: -36.849 bonds (distance) P-C4' energy: -50.607 flat angles C4'-P-C4' energy: -47.684 flat angles P-C4'-P energy: -31.575 tors. eta vs tors. theta energy: -36.877 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -515.710924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.710924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.723017 (E_RNA) where: Base-Base interactions energy: -320.312 where: short stacking energy: -161.727 Base-Backbone interact. energy: -0.067 local terms energy: -195.343791 where: bonds (distance) C4'-P energy: -36.102 bonds (distance) P-C4' energy: -38.292 flat angles C4'-P-C4' energy: -42.523 flat angles P-C4'-P energy: -34.369 tors. eta vs tors. theta energy: -44.058 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -488.333639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.333639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.877129 (E_RNA) where: Base-Base interactions energy: -300.496 where: short stacking energy: -142.963 Base-Backbone interact. energy: -0.253 local terms energy: -190.127653 where: bonds (distance) C4'-P energy: -35.053 bonds (distance) P-C4' energy: -49.972 flat angles C4'-P-C4' energy: -43.673 flat angles P-C4'-P energy: -25.521 tors. eta vs tors. theta energy: -35.908 Dist. restrs. and SS energy: 2.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -514.167948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.167948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.524276 (E_RNA) where: Base-Base interactions energy: -339.059 where: short stacking energy: -145.797 Base-Backbone interact. energy: -0.762 local terms energy: -174.702730 where: bonds (distance) C4'-P energy: -42.631 bonds (distance) P-C4' energy: -39.084 flat angles C4'-P-C4' energy: -37.000 flat angles P-C4'-P energy: -24.108 tors. eta vs tors. theta energy: -31.880 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -447.592091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.592091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.627182 (E_RNA) where: Base-Base interactions energy: -281.483 where: short stacking energy: -127.356 Base-Backbone interact. energy: -0.344 local terms energy: -165.800675 where: bonds (distance) C4'-P energy: -43.851 bonds (distance) P-C4' energy: -38.316 flat angles C4'-P-C4' energy: -38.419 flat angles P-C4'-P energy: -15.661 tors. eta vs tors. theta energy: -29.554 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -422.252994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.252994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.886223 (E_RNA) where: Base-Base interactions energy: -260.189 where: short stacking energy: -128.642 Base-Backbone interact. energy: -0.545 local terms energy: -162.152357 where: bonds (distance) C4'-P energy: -33.939 bonds (distance) P-C4' energy: -40.032 flat angles C4'-P-C4' energy: -36.867 flat angles P-C4'-P energy: -20.389 tors. eta vs tors. theta energy: -30.926 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -712.651592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.651592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.051239 (E_RNA) where: Base-Base interactions energy: -477.013 where: short stacking energy: -221.606 Base-Backbone interact. energy: -0.729 local terms energy: -235.309485 where: bonds (distance) C4'-P energy: -37.756 bonds (distance) P-C4' energy: -36.436 flat angles C4'-P-C4' energy: -57.544 flat angles P-C4'-P energy: -34.412 tors. eta vs tors. theta energy: -69.161 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -700.820891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.820891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.893998 (E_RNA) where: Base-Base interactions energy: -459.310 where: short stacking energy: -195.972 Base-Backbone interact. energy: -2.361 local terms energy: -240.223010 where: bonds (distance) C4'-P energy: -47.678 bonds (distance) P-C4' energy: -52.282 flat angles C4'-P-C4' energy: -47.867 flat angles P-C4'-P energy: -33.294 tors. eta vs tors. theta energy: -59.102 Dist. restrs. and SS energy: 1.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -671.909215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.909215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.045600 (E_RNA) where: Base-Base interactions energy: -442.461 where: short stacking energy: -198.975 Base-Backbone interact. energy: -0.440 local terms energy: -229.144489 where: bonds (distance) C4'-P energy: -47.874 bonds (distance) P-C4' energy: -43.328 flat angles C4'-P-C4' energy: -44.385 flat angles P-C4'-P energy: -29.277 tors. eta vs tors. theta energy: -64.281 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -584.179282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.179282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.244157 (E_RNA) where: Base-Base interactions energy: -372.807 where: short stacking energy: -171.087 Base-Backbone interact. energy: -0.688 local terms energy: -210.749379 where: bonds (distance) C4'-P energy: -41.738 bonds (distance) P-C4' energy: -50.698 flat angles C4'-P-C4' energy: -48.250 flat angles P-C4'-P energy: -31.311 tors. eta vs tors. theta energy: -38.752 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -593.791046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.791046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.921659 (E_RNA) where: Base-Base interactions energy: -385.388 where: short stacking energy: -194.839 Base-Backbone interact. energy: -0.440 local terms energy: -208.094129 where: bonds (distance) C4'-P energy: -41.058 bonds (distance) P-C4' energy: -38.047 flat angles C4'-P-C4' energy: -49.824 flat angles P-C4'-P energy: -31.747 tors. eta vs tors. theta energy: -47.418 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -513.191305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.191305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.620237 (E_RNA) where: Base-Base interactions energy: -321.835 where: short stacking energy: -157.920 Base-Backbone interact. energy: -0.373 local terms energy: -191.412671 where: bonds (distance) C4'-P energy: -31.724 bonds (distance) P-C4' energy: -48.645 flat angles C4'-P-C4' energy: -47.899 flat angles P-C4'-P energy: -22.713 tors. eta vs tors. theta energy: -40.433 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -486.639693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.639693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.458883 (E_RNA) where: Base-Base interactions energy: -299.648 where: short stacking energy: -143.500 Base-Backbone interact. energy: -0.120 local terms energy: -187.690323 where: bonds (distance) C4'-P energy: -34.043 bonds (distance) P-C4' energy: -43.250 flat angles C4'-P-C4' energy: -40.910 flat angles P-C4'-P energy: -30.088 tors. eta vs tors. theta energy: -39.399 Dist. restrs. and SS energy: 0.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -542.248252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.248252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.763992 (E_RNA) where: Base-Base interactions energy: -351.956 where: short stacking energy: -152.706 Base-Backbone interact. energy: -0.494 local terms energy: -190.313928 where: bonds (distance) C4'-P energy: -32.520 bonds (distance) P-C4' energy: -43.433 flat angles C4'-P-C4' energy: -37.405 flat angles P-C4'-P energy: -31.478 tors. eta vs tors. theta energy: -45.477 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -452.728947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.728947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.069559 (E_RNA) where: Base-Base interactions energy: -271.779 where: short stacking energy: -128.909 Base-Backbone interact. energy: -0.306 local terms energy: -180.983743 where: bonds (distance) C4'-P energy: -38.384 bonds (distance) P-C4' energy: -41.272 flat angles C4'-P-C4' energy: -39.700 flat angles P-C4'-P energy: -25.425 tors. eta vs tors. theta energy: -36.202 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -414.980500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.980500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.878255 (E_RNA) where: Base-Base interactions energy: -270.720 where: short stacking energy: -134.583 Base-Backbone interact. energy: -1.143 local terms energy: -146.015241 where: bonds (distance) C4'-P energy: -30.886 bonds (distance) P-C4' energy: -37.920 flat angles C4'-P-C4' energy: -34.473 flat angles P-C4'-P energy: -22.670 tors. eta vs tors. theta energy: -20.067 Dist. restrs. and SS energy: 2.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -733.950317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.950317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.093200 (E_RNA) where: Base-Base interactions energy: -491.762 where: short stacking energy: -208.155 Base-Backbone interact. energy: -1.750 local terms energy: -240.581038 where: bonds (distance) C4'-P energy: -36.679 bonds (distance) P-C4' energy: -50.007 flat angles C4'-P-C4' energy: -55.045 flat angles P-C4'-P energy: -33.279 tors. eta vs tors. theta energy: -65.570 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -694.598259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.598259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.505391 (E_RNA) where: Base-Base interactions energy: -455.622 where: short stacking energy: -195.163 Base-Backbone interact. energy: -0.140 local terms energy: -239.743494 where: bonds (distance) C4'-P energy: -45.406 bonds (distance) P-C4' energy: -42.751 flat angles C4'-P-C4' energy: -52.775 flat angles P-C4'-P energy: -30.627 tors. eta vs tors. theta energy: -68.185 Dist. restrs. and SS energy: 0.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -668.383153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.383153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.482467 (E_RNA) where: Base-Base interactions energy: -439.726 where: short stacking energy: -198.749 Base-Backbone interact. energy: -1.765 local terms energy: -228.991778 where: bonds (distance) C4'-P energy: -40.738 bonds (distance) P-C4' energy: -52.223 flat angles C4'-P-C4' energy: -45.511 flat angles P-C4'-P energy: -30.757 tors. eta vs tors. theta energy: -59.762 Dist. restrs. and SS energy: 2.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -594.943660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.943660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.027002 (E_RNA) where: Base-Base interactions energy: -376.056 where: short stacking energy: -180.222 Base-Backbone interact. energy: 2.431 local terms energy: -221.402287 where: bonds (distance) C4'-P energy: -47.585 bonds (distance) P-C4' energy: -47.953 flat angles C4'-P-C4' energy: -47.670 flat angles P-C4'-P energy: -33.497 tors. eta vs tors. theta energy: -44.698 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -601.637716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.637716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.495908 (E_RNA) where: Base-Base interactions energy: -379.503 where: short stacking energy: -171.781 Base-Backbone interact. energy: 1.506 local terms energy: -224.499306 where: bonds (distance) C4'-P energy: -42.539 bonds (distance) P-C4' energy: -46.231 flat angles C4'-P-C4' energy: -49.549 flat angles P-C4'-P energy: -30.776 tors. eta vs tors. theta energy: -55.404 Dist. restrs. and SS energy: 0.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -511.039957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.039957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.760160 (E_RNA) where: Base-Base interactions energy: -321.008 where: short stacking energy: -155.334 Base-Backbone interact. energy: -0.491 local terms energy: -191.261030 where: bonds (distance) C4'-P energy: -34.939 bonds (distance) P-C4' energy: -46.647 flat angles C4'-P-C4' energy: -42.074 flat angles P-C4'-P energy: -25.088 tors. eta vs tors. theta energy: -42.514 Dist. restrs. and SS energy: 1.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -511.698563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.698563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.142577 (E_RNA) where: Base-Base interactions energy: -309.095 where: short stacking energy: -142.750 Base-Backbone interact. energy: -0.478 local terms energy: -202.569528 where: bonds (distance) C4'-P energy: -52.659 bonds (distance) P-C4' energy: -40.560 flat angles C4'-P-C4' energy: -44.165 flat angles P-C4'-P energy: -21.841 tors. eta vs tors. theta energy: -43.345 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -460.144001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.144001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.121158 (E_RNA) where: Base-Base interactions energy: -274.219 where: short stacking energy: -116.530 Base-Backbone interact. energy: -0.778 local terms energy: -187.124320 where: bonds (distance) C4'-P energy: -46.878 bonds (distance) P-C4' energy: -42.500 flat angles C4'-P-C4' energy: -41.487 flat angles P-C4'-P energy: -27.564 tors. eta vs tors. theta energy: -28.695 Dist. restrs. and SS energy: 1.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -464.732314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.732314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.914980 (E_RNA) where: Base-Base interactions energy: -276.911 where: short stacking energy: -132.311 Base-Backbone interact. energy: -0.706 local terms energy: -189.297870 where: bonds (distance) C4'-P energy: -36.889 bonds (distance) P-C4' energy: -39.726 flat angles C4'-P-C4' energy: -48.963 flat angles P-C4'-P energy: -31.737 tors. eta vs tors. theta energy: -31.983 Dist. restrs. and SS energy: 2.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -440.691421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.691421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.790590 (E_RNA) where: Base-Base interactions energy: -272.027 where: short stacking energy: -136.503 Base-Backbone interact. energy: -0.667 local terms energy: -170.097119 where: bonds (distance) C4'-P energy: -36.325 bonds (distance) P-C4' energy: -39.188 flat angles C4'-P-C4' energy: -41.434 flat angles P-C4'-P energy: -25.953 tors. eta vs tors. theta energy: -27.197 Dist. restrs. and SS energy: 2.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -731.523877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.523877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.048003 (E_RNA) where: Base-Base interactions energy: -476.711 where: short stacking energy: -219.566 Base-Backbone interact. energy: -0.280 local terms energy: -255.056371 where: bonds (distance) C4'-P energy: -42.492 bonds (distance) P-C4' energy: -53.108 flat angles C4'-P-C4' energy: -50.343 flat angles P-C4'-P energy: -39.109 tors. eta vs tors. theta energy: -70.005 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -695.247320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.247320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.754321 (E_RNA) where: Base-Base interactions energy: -448.428 where: short stacking energy: -207.120 Base-Backbone interact. energy: -1.716 local terms energy: -245.609902 where: bonds (distance) C4'-P energy: -51.111 bonds (distance) P-C4' energy: -51.419 flat angles C4'-P-C4' energy: -50.135 flat angles P-C4'-P energy: -34.001 tors. eta vs tors. theta energy: -58.944 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -664.738592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.738592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.305889 (E_RNA) where: Base-Base interactions energy: -434.866 where: short stacking energy: -207.503 Base-Backbone interact. energy: -0.670 local terms energy: -229.770003 where: bonds (distance) C4'-P energy: -39.902 bonds (distance) P-C4' energy: -46.247 flat angles C4'-P-C4' energy: -49.531 flat angles P-C4'-P energy: -34.728 tors. eta vs tors. theta energy: -59.361 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -605.366354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.366354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.700710 (E_RNA) where: Base-Base interactions energy: -387.791 where: short stacking energy: -190.586 Base-Backbone interact. energy: -0.478 local terms energy: -217.431326 where: bonds (distance) C4'-P energy: -44.943 bonds (distance) P-C4' energy: -33.448 flat angles C4'-P-C4' energy: -48.545 flat angles P-C4'-P energy: -33.417 tors. eta vs tors. theta energy: -57.078 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -571.105796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.105796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.253448 (E_RNA) where: Base-Base interactions energy: -377.167 where: short stacking energy: -151.821 Base-Backbone interact. energy: -1.241 local terms energy: -192.845558 where: bonds (distance) C4'-P energy: -39.414 bonds (distance) P-C4' energy: -39.499 flat angles C4'-P-C4' energy: -44.603 flat angles P-C4'-P energy: -36.714 tors. eta vs tors. theta energy: -32.614 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -486.470120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.470120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.955760 (E_RNA) where: Base-Base interactions energy: -290.503 where: short stacking energy: -139.981 Base-Backbone interact. energy: -0.418 local terms energy: -196.034462 where: bonds (distance) C4'-P energy: -44.109 bonds (distance) P-C4' energy: -45.012 flat angles C4'-P-C4' energy: -46.352 flat angles P-C4'-P energy: -29.584 tors. eta vs tors. theta energy: -30.977 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -470.591315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.591315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.814536 (E_RNA) where: Base-Base interactions energy: -292.561 where: short stacking energy: -135.026 Base-Backbone interact. energy: 0.489 local terms energy: -178.742710 where: bonds (distance) C4'-P energy: -37.150 bonds (distance) P-C4' energy: -48.418 flat angles C4'-P-C4' energy: -35.354 flat angles P-C4'-P energy: -35.289 tors. eta vs tors. theta energy: -22.532 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -491.975218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.975218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.741957 (E_RNA) where: Base-Base interactions energy: -285.867 where: short stacking energy: -139.712 Base-Backbone interact. energy: 0.264 local terms energy: -207.139321 where: bonds (distance) C4'-P energy: -42.755 bonds (distance) P-C4' energy: -49.445 flat angles C4'-P-C4' energy: -47.051 flat angles P-C4'-P energy: -35.124 tors. eta vs tors. theta energy: -32.764 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -447.326833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.326833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.714453 (E_RNA) where: Base-Base interactions energy: -275.294 where: short stacking energy: -121.208 Base-Backbone interact. energy: 2.156 local terms energy: -175.576794 where: bonds (distance) C4'-P energy: -37.748 bonds (distance) P-C4' energy: -53.072 flat angles C4'-P-C4' energy: -37.754 flat angles P-C4'-P energy: -24.789 tors. eta vs tors. theta energy: -22.215 Dist. restrs. and SS energy: 1.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -449.889807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.889807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.631266 (E_RNA) where: Base-Base interactions energy: -289.114 where: short stacking energy: -136.569 Base-Backbone interact. energy: 0.267 local terms energy: -161.784217 where: bonds (distance) C4'-P energy: -35.284 bonds (distance) P-C4' energy: -31.685 flat angles C4'-P-C4' energy: -32.408 flat angles P-C4'-P energy: -26.616 tors. eta vs tors. theta energy: -35.791 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -715.027044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.027044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.802380 (E_RNA) where: Base-Base interactions energy: -491.894 where: short stacking energy: -215.152 Base-Backbone interact. energy: 1.849 local terms energy: -225.757127 where: bonds (distance) C4'-P energy: -45.876 bonds (distance) P-C4' energy: -44.669 flat angles C4'-P-C4' energy: -50.346 flat angles P-C4'-P energy: -20.073 tors. eta vs tors. theta energy: -64.793 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -699.102076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.102076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.433581 (E_RNA) where: Base-Base interactions energy: -449.204 where: short stacking energy: -217.257 Base-Backbone interact. energy: -1.827 local terms energy: -248.403337 where: bonds (distance) C4'-P energy: -51.764 bonds (distance) P-C4' energy: -50.335 flat angles C4'-P-C4' energy: -47.303 flat angles P-C4'-P energy: -30.004 tors. eta vs tors. theta energy: -68.997 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -648.545044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.545044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.606948 (E_RNA) where: Base-Base interactions energy: -407.147 where: short stacking energy: -187.071 Base-Backbone interact. energy: -0.687 local terms energy: -240.772282 where: bonds (distance) C4'-P energy: -48.229 bonds (distance) P-C4' energy: -46.866 flat angles C4'-P-C4' energy: -49.988 flat angles P-C4'-P energy: -36.217 tors. eta vs tors. theta energy: -59.471 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -583.885943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.885943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.393513 (E_RNA) where: Base-Base interactions energy: -378.688 where: short stacking energy: -172.117 Base-Backbone interact. energy: -0.763 local terms energy: -204.943467 where: bonds (distance) C4'-P energy: -43.387 bonds (distance) P-C4' energy: -44.805 flat angles C4'-P-C4' energy: -49.233 flat angles P-C4'-P energy: -25.542 tors. eta vs tors. theta energy: -41.976 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -582.162827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.162827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.270064 (E_RNA) where: Base-Base interactions energy: -367.611 where: short stacking energy: -162.606 Base-Backbone interact. energy: 0.073 local terms energy: -214.731826 where: bonds (distance) C4'-P energy: -43.262 bonds (distance) P-C4' energy: -40.605 flat angles C4'-P-C4' energy: -49.566 flat angles P-C4'-P energy: -31.956 tors. eta vs tors. theta energy: -49.343 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -504.394295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.394295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.401134 (E_RNA) where: Base-Base interactions energy: -311.305 where: short stacking energy: -146.239 Base-Backbone interact. energy: -0.748 local terms energy: -194.347826 where: bonds (distance) C4'-P energy: -33.712 bonds (distance) P-C4' energy: -49.466 flat angles C4'-P-C4' energy: -46.617 flat angles P-C4'-P energy: -27.586 tors. eta vs tors. theta energy: -36.966 Dist. restrs. and SS energy: 2.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -468.541760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.541760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.111355 (E_RNA) where: Base-Base interactions energy: -290.248 where: short stacking energy: -132.820 Base-Backbone interact. energy: 2.237 local terms energy: -181.100497 where: bonds (distance) C4'-P energy: -38.743 bonds (distance) P-C4' energy: -42.016 flat angles C4'-P-C4' energy: -49.013 flat angles P-C4'-P energy: -23.578 tors. eta vs tors. theta energy: -27.751 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -477.638588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.638588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.708092 (E_RNA) where: Base-Base interactions energy: -289.508 where: short stacking energy: -146.685 Base-Backbone interact. energy: -0.493 local terms energy: -188.706734 where: bonds (distance) C4'-P energy: -41.262 bonds (distance) P-C4' energy: -41.095 flat angles C4'-P-C4' energy: -42.421 flat angles P-C4'-P energy: -28.763 tors. eta vs tors. theta energy: -35.165 Dist. restrs. and SS energy: 1.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -460.933857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.933857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.643821 (E_RNA) where: Base-Base interactions energy: -280.045 where: short stacking energy: -121.893 Base-Backbone interact. energy: 0.163 local terms energy: -183.761578 where: bonds (distance) C4'-P energy: -38.331 bonds (distance) P-C4' energy: -52.481 flat angles C4'-P-C4' energy: -37.698 flat angles P-C4'-P energy: -23.466 tors. eta vs tors. theta energy: -31.787 Dist. restrs. and SS energy: 2.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -421.295884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.295884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.815944 (E_RNA) where: Base-Base interactions energy: -266.072 where: short stacking energy: -123.788 Base-Backbone interact. energy: -0.574 local terms energy: -155.170280 where: bonds (distance) C4'-P energy: -32.890 bonds (distance) P-C4' energy: -30.993 flat angles C4'-P-C4' energy: -46.526 flat angles P-C4'-P energy: -25.859 tors. eta vs tors. theta energy: -18.902 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -723.522231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.522231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.733405 (E_RNA) where: Base-Base interactions energy: -468.339 where: short stacking energy: -218.843 Base-Backbone interact. energy: -1.302 local terms energy: -254.092164 where: bonds (distance) C4'-P energy: -49.335 bonds (distance) P-C4' energy: -48.018 flat angles C4'-P-C4' energy: -51.780 flat angles P-C4'-P energy: -36.586 tors. eta vs tors. theta energy: -68.374 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -696.277052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.277052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.811130 (E_RNA) where: Base-Base interactions energy: -444.436 where: short stacking energy: -232.663 Base-Backbone interact. energy: 0.073 local terms energy: -252.447694 where: bonds (distance) C4'-P energy: -45.393 bonds (distance) P-C4' energy: -44.469 flat angles C4'-P-C4' energy: -52.541 flat angles P-C4'-P energy: -35.719 tors. eta vs tors. theta energy: -74.325 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -632.083975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.083975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.669534 (E_RNA) where: Base-Base interactions energy: -411.409 where: short stacking energy: -182.671 Base-Backbone interact. energy: -2.176 local terms energy: -219.084637 where: bonds (distance) C4'-P energy: -45.150 bonds (distance) P-C4' energy: -40.075 flat angles C4'-P-C4' energy: -48.636 flat angles P-C4'-P energy: -35.405 tors. eta vs tors. theta energy: -49.819 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -596.090210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.090210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.690213 (E_RNA) where: Base-Base interactions energy: -369.543 where: short stacking energy: -172.454 Base-Backbone interact. energy: -0.423 local terms energy: -226.724907 where: bonds (distance) C4'-P energy: -47.584 bonds (distance) P-C4' energy: -46.475 flat angles C4'-P-C4' energy: -52.532 flat angles P-C4'-P energy: -28.968 tors. eta vs tors. theta energy: -51.166 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -581.321178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.321178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.206945 (E_RNA) where: Base-Base interactions energy: -387.793 where: short stacking energy: -174.781 Base-Backbone interact. energy: 0.185 local terms energy: -195.598170 where: bonds (distance) C4'-P energy: -40.433 bonds (distance) P-C4' energy: -49.106 flat angles C4'-P-C4' energy: -32.851 flat angles P-C4'-P energy: -26.128 tors. eta vs tors. theta energy: -47.081 Dist. restrs. and SS energy: 1.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -518.295033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.295033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.354246 (E_RNA) where: Base-Base interactions energy: -335.920 where: short stacking energy: -157.540 Base-Backbone interact. energy: -0.065 local terms energy: -182.369233 where: bonds (distance) C4'-P energy: -37.904 bonds (distance) P-C4' energy: -45.440 flat angles C4'-P-C4' energy: -34.945 flat angles P-C4'-P energy: -22.860 tors. eta vs tors. theta energy: -41.220 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -472.156542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.156542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.175941 (E_RNA) where: Base-Base interactions energy: -286.375 where: short stacking energy: -133.607 Base-Backbone interact. energy: -0.408 local terms energy: -185.393098 where: bonds (distance) C4'-P energy: -46.581 bonds (distance) P-C4' energy: -35.770 flat angles C4'-P-C4' energy: -45.280 flat angles P-C4'-P energy: -26.453 tors. eta vs tors. theta energy: -31.310 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -479.737908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.737908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.773890 (E_RNA) where: Base-Base interactions energy: -290.818 where: short stacking energy: -127.802 Base-Backbone interact. energy: -2.588 local terms energy: -187.367312 where: bonds (distance) C4'-P energy: -37.039 bonds (distance) P-C4' energy: -46.793 flat angles C4'-P-C4' energy: -43.250 flat angles P-C4'-P energy: -28.178 tors. eta vs tors. theta energy: -32.108 Dist. restrs. and SS energy: 1.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -445.976372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.976372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.751390 (E_RNA) where: Base-Base interactions energy: -272.614 where: short stacking energy: -137.145 Base-Backbone interact. energy: -2.229 local terms energy: -171.908135 where: bonds (distance) C4'-P energy: -43.259 bonds (distance) P-C4' energy: -36.462 flat angles C4'-P-C4' energy: -33.584 flat angles P-C4'-P energy: -31.261 tors. eta vs tors. theta energy: -27.342 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -433.199037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.199037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.490233 (E_RNA) where: Base-Base interactions energy: -276.311 where: short stacking energy: -139.109 Base-Backbone interact. energy: -1.048 local terms energy: -156.131368 where: bonds (distance) C4'-P energy: -34.273 bonds (distance) P-C4' energy: -32.869 flat angles C4'-P-C4' energy: -34.167 flat angles P-C4'-P energy: -24.391 tors. eta vs tors. theta energy: -30.431 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -705.187920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.187920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.559148 (E_RNA) where: Base-Base interactions energy: -454.295 where: short stacking energy: -202.724 Base-Backbone interact. energy: -0.576 local terms energy: -250.688483 where: bonds (distance) C4'-P energy: -47.412 bonds (distance) P-C4' energy: -43.916 flat angles C4'-P-C4' energy: -54.553 flat angles P-C4'-P energy: -44.379 tors. eta vs tors. theta energy: -60.428 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -669.488485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.488485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.550129 (E_RNA) where: Base-Base interactions energy: -437.860 where: short stacking energy: -201.651 Base-Backbone interact. energy: -1.042 local terms energy: -230.648260 where: bonds (distance) C4'-P energy: -36.792 bonds (distance) P-C4' energy: -40.658 flat angles C4'-P-C4' energy: -54.459 flat angles P-C4'-P energy: -35.448 tors. eta vs tors. theta energy: -63.292 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -604.176456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.176456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.388642 (E_RNA) where: Base-Base interactions energy: -387.101 where: short stacking energy: -171.401 Base-Backbone interact. energy: -0.908 local terms energy: -216.379922 where: bonds (distance) C4'-P energy: -39.358 bonds (distance) P-C4' energy: -53.495 flat angles C4'-P-C4' energy: -47.131 flat angles P-C4'-P energy: -31.130 tors. eta vs tors. theta energy: -45.266 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -597.115381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.115381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.433038 (E_RNA) where: Base-Base interactions energy: -379.260 where: short stacking energy: -171.678 Base-Backbone interact. energy: -1.180 local terms energy: -216.993252 where: bonds (distance) C4'-P energy: -51.721 bonds (distance) P-C4' energy: -47.196 flat angles C4'-P-C4' energy: -44.788 flat angles P-C4'-P energy: -28.152 tors. eta vs tors. theta energy: -45.136 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -594.635503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.635503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.895129 (E_RNA) where: Base-Base interactions energy: -379.595 where: short stacking energy: -193.481 Base-Backbone interact. energy: -0.439 local terms energy: -216.860283 where: bonds (distance) C4'-P energy: -46.042 bonds (distance) P-C4' energy: -37.969 flat angles C4'-P-C4' energy: -42.280 flat angles P-C4'-P energy: -36.169 tors. eta vs tors. theta energy: -54.400 Dist. restrs. and SS energy: 2.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -514.565680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.565680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.450681 (E_RNA) where: Base-Base interactions energy: -323.157 where: short stacking energy: -163.666 Base-Backbone interact. energy: -0.161 local terms energy: -192.132837 where: bonds (distance) C4'-P energy: -42.513 bonds (distance) P-C4' energy: -31.604 flat angles C4'-P-C4' energy: -43.714 flat angles P-C4'-P energy: -32.932 tors. eta vs tors. theta energy: -41.371 Dist. restrs. and SS energy: 0.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -500.355860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.355860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.342942 (E_RNA) where: Base-Base interactions energy: -313.677 where: short stacking energy: -135.537 Base-Backbone interact. energy: -1.039 local terms energy: -186.626531 where: bonds (distance) C4'-P energy: -31.942 bonds (distance) P-C4' energy: -42.109 flat angles C4'-P-C4' energy: -42.687 flat angles P-C4'-P energy: -30.345 tors. eta vs tors. theta energy: -39.543 Dist. restrs. and SS energy: 0.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -478.053933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.053933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.658887 (E_RNA) where: Base-Base interactions energy: -292.229 where: short stacking energy: -137.180 Base-Backbone interact. energy: -0.474 local terms energy: -185.956667 where: bonds (distance) C4'-P energy: -40.560 bonds (distance) P-C4' energy: -40.522 flat angles C4'-P-C4' energy: -49.628 flat angles P-C4'-P energy: -25.199 tors. eta vs tors. theta energy: -30.048 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -457.505835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.505835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.265502 (E_RNA) where: Base-Base interactions energy: -269.793 where: short stacking energy: -136.754 Base-Backbone interact. energy: 0.035 local terms energy: -188.507271 where: bonds (distance) C4'-P energy: -43.729 bonds (distance) P-C4' energy: -45.474 flat angles C4'-P-C4' energy: -42.611 flat angles P-C4'-P energy: -23.728 tors. eta vs tors. theta energy: -32.965 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -417.457815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.457815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.695932 (E_RNA) where: Base-Base interactions energy: -268.110 where: short stacking energy: -123.108 Base-Backbone interact. energy: 0.720 local terms energy: -150.305749 where: bonds (distance) C4'-P energy: -47.451 bonds (distance) P-C4' energy: -34.660 flat angles C4'-P-C4' energy: -26.457 flat angles P-C4'-P energy: -9.672 tors. eta vs tors. theta energy: -32.066 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -706.026958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.026958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.221124 (E_RNA) where: Base-Base interactions energy: -452.137 where: short stacking energy: -207.670 Base-Backbone interact. energy: -1.795 local terms energy: -252.288824 where: bonds (distance) C4'-P energy: -42.802 bonds (distance) P-C4' energy: -51.376 flat angles C4'-P-C4' energy: -49.950 flat angles P-C4'-P energy: -41.804 tors. eta vs tors. theta energy: -66.357 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -702.515596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.515596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.480328 (E_RNA) where: Base-Base interactions energy: -457.624 where: short stacking energy: -207.630 Base-Backbone interact. energy: -0.788 local terms energy: -245.068537 where: bonds (distance) C4'-P energy: -42.904 bonds (distance) P-C4' energy: -52.329 flat angles C4'-P-C4' energy: -47.533 flat angles P-C4'-P energy: -41.423 tors. eta vs tors. theta energy: -60.879 Dist. restrs. and SS energy: 0.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -638.714572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.714572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.809218 (E_RNA) where: Base-Base interactions energy: -407.788 where: short stacking energy: -191.496 Base-Backbone interact. energy: -0.145 local terms energy: -230.876675 where: bonds (distance) C4'-P energy: -42.256 bonds (distance) P-C4' energy: -51.639 flat angles C4'-P-C4' energy: -49.640 flat angles P-C4'-P energy: -27.077 tors. eta vs tors. theta energy: -60.264 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -610.851148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.851148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.988309 (E_RNA) where: Base-Base interactions energy: -376.499 where: short stacking energy: -185.598 Base-Backbone interact. energy: -0.289 local terms energy: -234.200487 where: bonds (distance) C4'-P energy: -47.459 bonds (distance) P-C4' energy: -46.778 flat angles C4'-P-C4' energy: -51.366 flat angles P-C4'-P energy: -33.706 tors. eta vs tors. theta energy: -54.891 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -588.059152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.059152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.777216 (E_RNA) where: Base-Base interactions energy: -374.539 where: short stacking energy: -175.180 Base-Backbone interact. energy: -0.359 local terms energy: -213.879479 where: bonds (distance) C4'-P energy: -48.558 bonds (distance) P-C4' energy: -47.467 flat angles C4'-P-C4' energy: -42.388 flat angles P-C4'-P energy: -28.015 tors. eta vs tors. theta energy: -47.451 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -508.202175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.202175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.644598 (E_RNA) where: Base-Base interactions energy: -304.909 where: short stacking energy: -132.487 Base-Backbone interact. energy: 1.913 local terms energy: -205.648815 where: bonds (distance) C4'-P energy: -48.296 bonds (distance) P-C4' energy: -48.819 flat angles C4'-P-C4' energy: -44.556 flat angles P-C4'-P energy: -36.207 tors. eta vs tors. theta energy: -27.771 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -516.446313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.446313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.386519 (E_RNA) where: Base-Base interactions energy: -330.681 where: short stacking energy: -147.433 Base-Backbone interact. energy: -1.070 local terms energy: -185.635639 where: bonds (distance) C4'-P energy: -36.920 bonds (distance) P-C4' energy: -45.591 flat angles C4'-P-C4' energy: -38.689 flat angles P-C4'-P energy: -35.100 tors. eta vs tors. theta energy: -29.336 Dist. restrs. and SS energy: 0.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -482.159621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.159621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.460980 (E_RNA) where: Base-Base interactions energy: -299.746 where: short stacking energy: -139.657 Base-Backbone interact. energy: -0.933 local terms energy: -181.782263 where: bonds (distance) C4'-P energy: -37.133 bonds (distance) P-C4' energy: -44.138 flat angles C4'-P-C4' energy: -40.866 flat angles P-C4'-P energy: -26.327 tors. eta vs tors. theta energy: -33.319 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -440.549699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.549699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.757585 (E_RNA) where: Base-Base interactions energy: -279.321 where: short stacking energy: -129.700 Base-Backbone interact. energy: 0.381 local terms energy: -161.818413 where: bonds (distance) C4'-P energy: -35.890 bonds (distance) P-C4' energy: -43.844 flat angles C4'-P-C4' energy: -30.871 flat angles P-C4'-P energy: -18.157 tors. eta vs tors. theta energy: -33.056 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -415.037366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.037366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.209540 (E_RNA) where: Base-Base interactions energy: -260.902 where: short stacking energy: -114.506 Base-Backbone interact. energy: -0.701 local terms energy: -153.606280 where: bonds (distance) C4'-P energy: -36.706 bonds (distance) P-C4' energy: -37.969 flat angles C4'-P-C4' energy: -39.123 flat angles P-C4'-P energy: -25.137 tors. eta vs tors. theta energy: -14.671 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -728.925128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.925128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.087752 (E_RNA) where: Base-Base interactions energy: -482.766 where: short stacking energy: -218.451 Base-Backbone interact. energy: -2.063 local terms energy: -244.259157 where: bonds (distance) C4'-P energy: -41.702 bonds (distance) P-C4' energy: -49.626 flat angles C4'-P-C4' energy: -53.771 flat angles P-C4'-P energy: -33.830 tors. eta vs tors. theta energy: -65.330 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -686.556185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.556185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.745905 (E_RNA) where: Base-Base interactions energy: -449.653 where: short stacking energy: -212.336 Base-Backbone interact. energy: -0.972 local terms energy: -236.121203 where: bonds (distance) C4'-P energy: -43.369 bonds (distance) P-C4' energy: -46.239 flat angles C4'-P-C4' energy: -50.664 flat angles P-C4'-P energy: -30.833 tors. eta vs tors. theta energy: -65.016 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -597.650789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.650789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.024159 (E_RNA) where: Base-Base interactions energy: -372.867 where: short stacking energy: -186.149 Base-Backbone interact. energy: -1.370 local terms energy: -223.787904 where: bonds (distance) C4'-P energy: -53.649 bonds (distance) P-C4' energy: -37.546 flat angles C4'-P-C4' energy: -47.062 flat angles P-C4'-P energy: -34.702 tors. eta vs tors. theta energy: -50.828 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -629.279993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.279993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.527875 (E_RNA) where: Base-Base interactions energy: -403.870 where: short stacking energy: -178.581 Base-Backbone interact. energy: -0.538 local terms energy: -225.120667 where: bonds (distance) C4'-P energy: -37.591 bonds (distance) P-C4' energy: -50.326 flat angles C4'-P-C4' energy: -45.770 flat angles P-C4'-P energy: -35.851 tors. eta vs tors. theta energy: -55.581 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -576.887780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.887780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.967095 (E_RNA) where: Base-Base interactions energy: -382.998 where: short stacking energy: -166.173 Base-Backbone interact. energy: -2.524 local terms energy: -191.445204 where: bonds (distance) C4'-P energy: -44.798 bonds (distance) P-C4' energy: -31.193 flat angles C4'-P-C4' energy: -42.042 flat angles P-C4'-P energy: -26.565 tors. eta vs tors. theta energy: -46.848 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -502.091160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.091160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.275870 (E_RNA) where: Base-Base interactions energy: -308.211 where: short stacking energy: -145.905 Base-Backbone interact. energy: -1.240 local terms energy: -192.824145 where: bonds (distance) C4'-P energy: -40.686 bonds (distance) P-C4' energy: -49.986 flat angles C4'-P-C4' energy: -38.157 flat angles P-C4'-P energy: -24.866 tors. eta vs tors. theta energy: -39.130 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -476.356083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.356083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.982819 (E_RNA) where: Base-Base interactions energy: -290.113 where: short stacking energy: -124.818 Base-Backbone interact. energy: 2.402 local terms energy: -189.272008 where: bonds (distance) C4'-P energy: -38.420 bonds (distance) P-C4' energy: -48.205 flat angles C4'-P-C4' energy: -36.248 flat angles P-C4'-P energy: -35.265 tors. eta vs tors. theta energy: -31.134 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -465.550074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.550074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.096237 (E_RNA) where: Base-Base interactions energy: -288.519 where: short stacking energy: -134.279 Base-Backbone interact. energy: -0.840 local terms energy: -176.737049 where: bonds (distance) C4'-P energy: -36.031 bonds (distance) P-C4' energy: -37.595 flat angles C4'-P-C4' energy: -44.409 flat angles P-C4'-P energy: -29.606 tors. eta vs tors. theta energy: -29.096 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -428.881225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.881225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.359746 (E_RNA) where: Base-Base interactions energy: -264.380 where: short stacking energy: -125.215 Base-Backbone interact. energy: 2.335 local terms energy: -169.314119 where: bonds (distance) C4'-P energy: -34.326 bonds (distance) P-C4' energy: -44.587 flat angles C4'-P-C4' energy: -42.342 flat angles P-C4'-P energy: -27.286 tors. eta vs tors. theta energy: -20.774 Dist. restrs. and SS energy: 2.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -409.108308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.108308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.312447 (E_RNA) where: Base-Base interactions energy: -241.299 where: short stacking energy: -117.668 Base-Backbone interact. energy: -1.576 local terms energy: -166.437432 where: bonds (distance) C4'-P energy: -38.849 bonds (distance) P-C4' energy: -39.989 flat angles C4'-P-C4' energy: -34.726 flat angles P-C4'-P energy: -25.534 tors. eta vs tors. theta energy: -27.339 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -730.776369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.776369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.884051 (E_RNA) where: Base-Base interactions energy: -494.597 where: short stacking energy: -217.144 Base-Backbone interact. energy: -2.387 local terms energy: -233.900873 where: bonds (distance) C4'-P energy: -43.689 bonds (distance) P-C4' energy: -47.938 flat angles C4'-P-C4' energy: -48.344 flat angles P-C4'-P energy: -26.276 tors. eta vs tors. theta energy: -67.653 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -700.622709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.622709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.639912 (E_RNA) where: Base-Base interactions energy: -451.591 where: short stacking energy: -202.895 Base-Backbone interact. energy: -3.323 local terms energy: -245.725918 where: bonds (distance) C4'-P energy: -55.842 bonds (distance) P-C4' energy: -53.542 flat angles C4'-P-C4' energy: -45.791 flat angles P-C4'-P energy: -31.725 tors. eta vs tors. theta energy: -58.825 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -605.765812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.765812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.235499 (E_RNA) where: Base-Base interactions energy: -376.504 where: short stacking energy: -187.234 Base-Backbone interact. energy: -0.686 local terms energy: -229.045335 where: bonds (distance) C4'-P energy: -37.444 bonds (distance) P-C4' energy: -51.916 flat angles C4'-P-C4' energy: -50.269 flat angles P-C4'-P energy: -38.001 tors. eta vs tors. theta energy: -51.416 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -632.049128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.049128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.403166 (E_RNA) where: Base-Base interactions energy: -414.416 where: short stacking energy: -190.657 Base-Backbone interact. energy: -1.605 local terms energy: -216.381378 where: bonds (distance) C4'-P energy: -41.009 bonds (distance) P-C4' energy: -36.470 flat angles C4'-P-C4' energy: -49.863 flat angles P-C4'-P energy: -32.240 tors. eta vs tors. theta energy: -56.800 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -583.186922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.186922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.688071 (E_RNA) where: Base-Base interactions energy: -382.218 where: short stacking energy: -175.847 Base-Backbone interact. energy: -1.104 local terms energy: -200.365976 where: bonds (distance) C4'-P energy: -39.948 bonds (distance) P-C4' energy: -39.860 flat angles C4'-P-C4' energy: -44.230 flat angles P-C4'-P energy: -36.246 tors. eta vs tors. theta energy: -40.082 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -485.480588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.480588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.740791 (E_RNA) where: Base-Base interactions energy: -288.648 where: short stacking energy: -141.636 Base-Backbone interact. energy: -0.718 local terms energy: -196.374995 where: bonds (distance) C4'-P energy: -45.164 bonds (distance) P-C4' energy: -46.548 flat angles C4'-P-C4' energy: -43.586 flat angles P-C4'-P energy: -31.783 tors. eta vs tors. theta energy: -29.294 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -506.389435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.389435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.922595 (E_RNA) where: Base-Base interactions energy: -317.937 where: short stacking energy: -147.735 Base-Backbone interact. energy: -1.129 local terms energy: -187.856616 where: bonds (distance) C4'-P energy: -44.857 bonds (distance) P-C4' energy: -38.972 flat angles C4'-P-C4' energy: -42.289 flat angles P-C4'-P energy: -21.733 tors. eta vs tors. theta energy: -40.006 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -437.821997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.821997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.449013 (E_RNA) where: Base-Base interactions energy: -273.917 where: short stacking energy: -121.876 Base-Backbone interact. energy: -0.049 local terms energy: -164.482273 where: bonds (distance) C4'-P energy: -45.636 bonds (distance) P-C4' energy: -35.889 flat angles C4'-P-C4' energy: -31.736 flat angles P-C4'-P energy: -26.856 tors. eta vs tors. theta energy: -24.365 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -451.457471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.457471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.275261 (E_RNA) where: Base-Base interactions energy: -286.363 where: short stacking energy: -129.405 Base-Backbone interact. energy: -0.324 local terms energy: -165.588025 where: bonds (distance) C4'-P energy: -31.045 bonds (distance) P-C4' energy: -40.398 flat angles C4'-P-C4' energy: -39.210 flat angles P-C4'-P energy: -29.632 tors. eta vs tors. theta energy: -25.303 Dist. restrs. and SS energy: 0.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -428.256546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.256546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.863079 (E_RNA) where: Base-Base interactions energy: -249.174 where: short stacking energy: -108.075 Base-Backbone interact. energy: -0.780 local terms energy: -178.909103 where: bonds (distance) C4'-P energy: -43.454 bonds (distance) P-C4' energy: -40.207 flat angles C4'-P-C4' energy: -35.615 flat angles P-C4'-P energy: -31.524 tors. eta vs tors. theta energy: -28.110 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -747.374301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.374301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.933521 (E_RNA) where: Base-Base interactions energy: -495.523 where: short stacking energy: -222.138 Base-Backbone interact. energy: -0.957 local terms energy: -252.452678 where: bonds (distance) C4'-P energy: -41.940 bonds (distance) P-C4' energy: -48.499 flat angles C4'-P-C4' energy: -59.205 flat angles P-C4'-P energy: -37.105 tors. eta vs tors. theta energy: -65.704 Dist. restrs. and SS energy: 1.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -694.999794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.999794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.665814 (E_RNA) where: Base-Base interactions energy: -456.938 where: short stacking energy: -194.250 Base-Backbone interact. energy: -0.741 local terms energy: -237.986929 where: bonds (distance) C4'-P energy: -44.683 bonds (distance) P-C4' energy: -41.843 flat angles C4'-P-C4' energy: -53.718 flat angles P-C4'-P energy: -39.572 tors. eta vs tors. theta energy: -58.171 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -653.322066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.322066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.168646 (E_RNA) where: Base-Base interactions energy: -435.234 where: short stacking energy: -204.779 Base-Backbone interact. energy: -0.438 local terms energy: -219.496460 where: bonds (distance) C4'-P energy: -45.868 bonds (distance) P-C4' energy: -42.890 flat angles C4'-P-C4' energy: -46.396 flat angles P-C4'-P energy: -23.420 tors. eta vs tors. theta energy: -60.922 Dist. restrs. and SS energy: 1.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -571.678807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.678807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.253663 (E_RNA) where: Base-Base interactions energy: -371.224 where: short stacking energy: -178.743 Base-Backbone interact. energy: -0.591 local terms energy: -200.438605 where: bonds (distance) C4'-P energy: -38.770 bonds (distance) P-C4' energy: -44.171 flat angles C4'-P-C4' energy: -46.502 flat angles P-C4'-P energy: -26.520 tors. eta vs tors. theta energy: -44.476 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -586.302321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.302321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.553156 (E_RNA) where: Base-Base interactions energy: -378.867 where: short stacking energy: -192.561 Base-Backbone interact. energy: -1.053 local terms energy: -207.633085 where: bonds (distance) C4'-P energy: -44.430 bonds (distance) P-C4' energy: -30.795 flat angles C4'-P-C4' energy: -48.035 flat angles P-C4'-P energy: -29.042 tors. eta vs tors. theta energy: -55.330 Dist. restrs. and SS energy: 1.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -529.368772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.368772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.822776 (E_RNA) where: Base-Base interactions energy: -335.824 where: short stacking energy: -159.804 Base-Backbone interact. energy: -0.207 local terms energy: -193.791969 where: bonds (distance) C4'-P energy: -48.054 bonds (distance) P-C4' energy: -40.550 flat angles C4'-P-C4' energy: -37.723 flat angles P-C4'-P energy: -27.596 tors. eta vs tors. theta energy: -39.869 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -510.755541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.755541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.789332 (E_RNA) where: Base-Base interactions energy: -309.587 where: short stacking energy: -150.405 Base-Backbone interact. energy: -0.273 local terms energy: -200.928344 where: bonds (distance) C4'-P energy: -45.228 bonds (distance) P-C4' energy: -51.482 flat angles C4'-P-C4' energy: -31.041 flat angles P-C4'-P energy: -30.729 tors. eta vs tors. theta energy: -42.450 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -448.349831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.349831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.756534 (E_RNA) where: Base-Base interactions energy: -283.149 where: short stacking energy: -144.526 Base-Backbone interact. energy: -0.636 local terms energy: -164.971497 where: bonds (distance) C4'-P energy: -33.611 bonds (distance) P-C4' energy: -29.176 flat angles C4'-P-C4' energy: -43.657 flat angles P-C4'-P energy: -20.385 tors. eta vs tors. theta energy: -38.143 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -471.592537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.592537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.951508 (E_RNA) where: Base-Base interactions energy: -302.977 where: short stacking energy: -143.383 Base-Backbone interact. energy: -0.851 local terms energy: -168.124221 where: bonds (distance) C4'-P energy: -33.777 bonds (distance) P-C4' energy: -45.689 flat angles C4'-P-C4' energy: -33.760 flat angles P-C4'-P energy: -19.427 tors. eta vs tors. theta energy: -35.471 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -438.323034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.323034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.867415 (E_RNA) where: Base-Base interactions energy: -264.108 where: short stacking energy: -127.430 Base-Backbone interact. energy: 0.676 local terms energy: -175.435599 where: bonds (distance) C4'-P energy: -42.946 bonds (distance) P-C4' energy: -43.474 flat angles C4'-P-C4' energy: -38.919 flat angles P-C4'-P energy: -26.931 tors. eta vs tors. theta energy: -23.165 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -728.241609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.241609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.375442 (E_RNA) where: Base-Base interactions energy: -484.755 where: short stacking energy: -211.938 Base-Backbone interact. energy: -1.860 local terms energy: -242.760602 where: bonds (distance) C4'-P energy: -45.346 bonds (distance) P-C4' energy: -45.494 flat angles C4'-P-C4' energy: -53.081 flat angles P-C4'-P energy: -35.181 tors. eta vs tors. theta energy: -63.659 Dist. restrs. and SS energy: 1.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -695.497226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.497226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.559027 (E_RNA) where: Base-Base interactions energy: -452.269 where: short stacking energy: -197.263 Base-Backbone interact. energy: -0.309 local terms energy: -242.980225 where: bonds (distance) C4'-P energy: -48.807 bonds (distance) P-C4' energy: -48.405 flat angles C4'-P-C4' energy: -53.847 flat angles P-C4'-P energy: -36.652 tors. eta vs tors. theta energy: -55.269 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -648.108578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.108578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.779637 (E_RNA) where: Base-Base interactions energy: -431.333 where: short stacking energy: -196.132 Base-Backbone interact. energy: -1.294 local terms energy: -216.152485 where: bonds (distance) C4'-P energy: -43.786 bonds (distance) P-C4' energy: -35.271 flat angles C4'-P-C4' energy: -53.314 flat angles P-C4'-P energy: -26.750 tors. eta vs tors. theta energy: -57.032 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -591.755835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.755835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.283999 (E_RNA) where: Base-Base interactions energy: -386.314 where: short stacking energy: -182.903 Base-Backbone interact. energy: -1.797 local terms energy: -204.173160 where: bonds (distance) C4'-P energy: -43.813 bonds (distance) P-C4' energy: -47.930 flat angles C4'-P-C4' energy: -42.943 flat angles P-C4'-P energy: -27.274 tors. eta vs tors. theta energy: -42.214 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -554.692887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.692887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.565013 (E_RNA) where: Base-Base interactions energy: -367.203 where: short stacking energy: -170.258 Base-Backbone interact. energy: 1.634 local terms energy: -190.995579 where: bonds (distance) C4'-P energy: -36.474 bonds (distance) P-C4' energy: -33.153 flat angles C4'-P-C4' energy: -41.532 flat angles P-C4'-P energy: -29.229 tors. eta vs tors. theta energy: -50.607 Dist. restrs. and SS energy: 1.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -480.991094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.991094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.136164 (E_RNA) where: Base-Base interactions energy: -299.243 where: short stacking energy: -140.382 Base-Backbone interact. energy: -0.624 local terms energy: -181.269539 where: bonds (distance) C4'-P energy: -41.810 bonds (distance) P-C4' energy: -33.302 flat angles C4'-P-C4' energy: -51.185 flat angles P-C4'-P energy: -24.503 tors. eta vs tors. theta energy: -30.470 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -495.149287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.149287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.476877 (E_RNA) where: Base-Base interactions energy: -303.536 where: short stacking energy: -133.418 Base-Backbone interact. energy: -0.483 local terms energy: -191.457897 where: bonds (distance) C4'-P energy: -49.307 bonds (distance) P-C4' energy: -38.787 flat angles C4'-P-C4' energy: -42.851 flat angles P-C4'-P energy: -27.902 tors. eta vs tors. theta energy: -32.611 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -454.089621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.089621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.272388 (E_RNA) where: Base-Base interactions energy: -282.292 where: short stacking energy: -125.991 Base-Backbone interact. energy: 3.625 local terms energy: -175.605155 where: bonds (distance) C4'-P energy: -46.244 bonds (distance) P-C4' energy: -43.273 flat angles C4'-P-C4' energy: -35.448 flat angles P-C4'-P energy: -18.221 tors. eta vs tors. theta energy: -32.419 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -438.963784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.963784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.522943 (E_RNA) where: Base-Base interactions energy: -259.929 where: short stacking energy: -113.342 Base-Backbone interact. energy: -0.281 local terms energy: -180.313112 where: bonds (distance) C4'-P energy: -41.928 bonds (distance) P-C4' energy: -39.204 flat angles C4'-P-C4' energy: -41.945 flat angles P-C4'-P energy: -26.669 tors. eta vs tors. theta energy: -30.567 Dist. restrs. and SS energy: 1.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -415.756254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.756254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.462896 (E_RNA) where: Base-Base interactions energy: -260.968 where: short stacking energy: -118.824 Base-Backbone interact. energy: -2.156 local terms energy: -153.338733 where: bonds (distance) C4'-P energy: -36.240 bonds (distance) P-C4' energy: -39.047 flat angles C4'-P-C4' energy: -34.615 flat angles P-C4'-P energy: -25.451 tors. eta vs tors. theta energy: -17.986 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -738.559812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.559812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.911535 (E_RNA) where: Base-Base interactions energy: -494.697 where: short stacking energy: -213.710 Base-Backbone interact. energy: -0.554 local terms energy: -244.660999 where: bonds (distance) C4'-P energy: -41.468 bonds (distance) P-C4' energy: -51.828 flat angles C4'-P-C4' energy: -53.927 flat angles P-C4'-P energy: -27.933 tors. eta vs tors. theta energy: -69.505 Dist. restrs. and SS energy: 1.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -688.759838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.759838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.976394 (E_RNA) where: Base-Base interactions energy: -457.074 where: short stacking energy: -206.969 Base-Backbone interact. energy: -1.985 local terms energy: -229.917758 where: bonds (distance) C4'-P energy: -42.428 bonds (distance) P-C4' energy: -42.883 flat angles C4'-P-C4' energy: -49.645 flat angles P-C4'-P energy: -36.785 tors. eta vs tors. theta energy: -58.177 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -635.345940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.345940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.682953 (E_RNA) where: Base-Base interactions energy: -422.426 where: short stacking energy: -189.662 Base-Backbone interact. energy: -1.252 local terms energy: -212.004929 where: bonds (distance) C4'-P energy: -30.162 bonds (distance) P-C4' energy: -47.266 flat angles C4'-P-C4' energy: -46.189 flat angles P-C4'-P energy: -35.368 tors. eta vs tors. theta energy: -53.019 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -616.638070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.638070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.028912 (E_RNA) where: Base-Base interactions energy: -397.557 where: short stacking energy: -184.321 Base-Backbone interact. energy: -0.598 local terms energy: -218.874428 where: bonds (distance) C4'-P energy: -48.266 bonds (distance) P-C4' energy: -47.441 flat angles C4'-P-C4' energy: -48.265 flat angles P-C4'-P energy: -25.251 tors. eta vs tors. theta energy: -49.652 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -576.691390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.691390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.114743 (E_RNA) where: Base-Base interactions energy: -385.508 where: short stacking energy: -167.389 Base-Backbone interact. energy: -0.563 local terms energy: -191.044548 where: bonds (distance) C4'-P energy: -42.778 bonds (distance) P-C4' energy: -41.259 flat angles C4'-P-C4' energy: -33.381 flat angles P-C4'-P energy: -29.923 tors. eta vs tors. theta energy: -43.704 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -476.320727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.320727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.538372 (E_RNA) where: Base-Base interactions energy: -298.727 where: short stacking energy: -149.054 Base-Backbone interact. energy: -1.198 local terms energy: -176.612744 where: bonds (distance) C4'-P energy: -38.094 bonds (distance) P-C4' energy: -42.802 flat angles C4'-P-C4' energy: -35.717 flat angles P-C4'-P energy: -27.763 tors. eta vs tors. theta energy: -32.237 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -479.534438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.534438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.127621 (E_RNA) where: Base-Base interactions energy: -302.440 where: short stacking energy: -145.733 Base-Backbone interact. energy: -0.440 local terms energy: -177.247639 where: bonds (distance) C4'-P energy: -42.026 bonds (distance) P-C4' energy: -34.828 flat angles C4'-P-C4' energy: -41.058 flat angles P-C4'-P energy: -21.835 tors. eta vs tors. theta energy: -37.501 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -462.650808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.650808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.339622 (E_RNA) where: Base-Base interactions energy: -278.722 where: short stacking energy: -138.733 Base-Backbone interact. energy: -0.294 local terms energy: -184.323708 where: bonds (distance) C4'-P energy: -41.892 bonds (distance) P-C4' energy: -45.885 flat angles C4'-P-C4' energy: -37.180 flat angles P-C4'-P energy: -28.228 tors. eta vs tors. theta energy: -31.138 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -469.078225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.078225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.796504 (E_RNA) where: Base-Base interactions energy: -286.405 where: short stacking energy: -152.688 Base-Backbone interact. energy: 0.097 local terms energy: -183.488825 where: bonds (distance) C4'-P energy: -40.901 bonds (distance) P-C4' energy: -45.012 flat angles C4'-P-C4' energy: -41.618 flat angles P-C4'-P energy: -24.878 tors. eta vs tors. theta energy: -31.079 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -399.956539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.956539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.089825 (E_RNA) where: Base-Base interactions energy: -244.401 where: short stacking energy: -115.260 Base-Backbone interact. energy: 1.269 local terms energy: -156.957835 where: bonds (distance) C4'-P energy: -34.263 bonds (distance) P-C4' energy: -40.599 flat angles C4'-P-C4' energy: -42.225 flat angles P-C4'-P energy: -23.787 tors. eta vs tors. theta energy: -16.083 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -728.980149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.980149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.602435 (E_RNA) where: Base-Base interactions energy: -475.516 where: short stacking energy: -219.672 Base-Backbone interact. energy: -2.924 local terms energy: -251.161702 where: bonds (distance) C4'-P energy: -46.467 bonds (distance) P-C4' energy: -49.846 flat angles C4'-P-C4' energy: -53.220 flat angles P-C4'-P energy: -35.517 tors. eta vs tors. theta energy: -66.112 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -698.673957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.673957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.746649 (E_RNA) where: Base-Base interactions energy: -452.696 where: short stacking energy: -210.869 Base-Backbone interact. energy: -1.779 local terms energy: -244.272385 where: bonds (distance) C4'-P energy: -46.063 bonds (distance) P-C4' energy: -45.688 flat angles C4'-P-C4' energy: -47.064 flat angles P-C4'-P energy: -33.979 tors. eta vs tors. theta energy: -71.478 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -642.344774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.344774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.796427 (E_RNA) where: Base-Base interactions energy: -419.316 where: short stacking energy: -196.138 Base-Backbone interact. energy: -0.823 local terms energy: -222.657435 where: bonds (distance) C4'-P energy: -41.703 bonds (distance) P-C4' energy: -40.295 flat angles C4'-P-C4' energy: -51.647 flat angles P-C4'-P energy: -27.134 tors. eta vs tors. theta energy: -61.879 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -599.530388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.530388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.803655 (E_RNA) where: Base-Base interactions energy: -386.923 where: short stacking energy: -178.514 Base-Backbone interact. energy: -0.458 local terms energy: -212.423310 where: bonds (distance) C4'-P energy: -43.607 bonds (distance) P-C4' energy: -43.517 flat angles C4'-P-C4' energy: -48.367 flat angles P-C4'-P energy: -30.098 tors. eta vs tors. theta energy: -46.834 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -601.713594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.713594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.540971 (E_RNA) where: Base-Base interactions energy: -393.657 where: short stacking energy: -184.561 Base-Backbone interact. energy: -0.906 local terms energy: -207.978287 where: bonds (distance) C4'-P energy: -37.592 bonds (distance) P-C4' energy: -40.244 flat angles C4'-P-C4' energy: -45.482 flat angles P-C4'-P energy: -25.785 tors. eta vs tors. theta energy: -58.875 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -487.579184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.579184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.063399 (E_RNA) where: Base-Base interactions energy: -305.255 where: short stacking energy: -159.006 Base-Backbone interact. energy: -0.495 local terms energy: -184.312996 where: bonds (distance) C4'-P energy: -34.415 bonds (distance) P-C4' energy: -42.720 flat angles C4'-P-C4' energy: -38.402 flat angles P-C4'-P energy: -26.303 tors. eta vs tors. theta energy: -42.473 Dist. restrs. and SS energy: 2.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -502.012335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.012335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.143655 (E_RNA) where: Base-Base interactions energy: -311.710 where: short stacking energy: -160.683 Base-Backbone interact. energy: -0.394 local terms energy: -191.039738 where: bonds (distance) C4'-P energy: -35.912 bonds (distance) P-C4' energy: -40.536 flat angles C4'-P-C4' energy: -44.953 flat angles P-C4'-P energy: -27.973 tors. eta vs tors. theta energy: -41.666 Dist. restrs. and SS energy: 1.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -477.934314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.934314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.221056 (E_RNA) where: Base-Base interactions energy: -295.199 where: short stacking energy: -133.700 Base-Backbone interact. energy: -0.617 local terms energy: -182.405552 where: bonds (distance) C4'-P energy: -39.784 bonds (distance) P-C4' energy: -46.753 flat angles C4'-P-C4' energy: -30.648 flat angles P-C4'-P energy: -31.148 tors. eta vs tors. theta energy: -34.073 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -433.243262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.243262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.079903 (E_RNA) where: Base-Base interactions energy: -271.700 where: short stacking energy: -109.359 Base-Backbone interact. energy: -1.289 local terms energy: -161.090826 where: bonds (distance) C4'-P energy: -38.029 bonds (distance) P-C4' energy: -46.620 flat angles C4'-P-C4' energy: -39.859 flat angles P-C4'-P energy: -21.591 tors. eta vs tors. theta energy: -14.992 Dist. restrs. and SS energy: 0.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -436.364720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.364720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.667455 (E_RNA) where: Base-Base interactions energy: -261.426 where: short stacking energy: -112.652 Base-Backbone interact. energy: -1.598 local terms energy: -173.644098 where: bonds (distance) C4'-P energy: -38.636 bonds (distance) P-C4' energy: -43.117 flat angles C4'-P-C4' energy: -34.987 flat angles P-C4'-P energy: -29.614 tors. eta vs tors. theta energy: -27.290 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -727.780850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.780850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.255999 (E_RNA) where: Base-Base interactions energy: -470.111 where: short stacking energy: -208.991 Base-Backbone interact. energy: 0.487 local terms energy: -258.632191 where: bonds (distance) C4'-P energy: -54.020 bonds (distance) P-C4' energy: -52.552 flat angles C4'-P-C4' energy: -50.287 flat angles P-C4'-P energy: -37.165 tors. eta vs tors. theta energy: -64.607 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -704.450371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.450371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.227210 (E_RNA) where: Base-Base interactions energy: -452.736 where: short stacking energy: -200.392 Base-Backbone interact. energy: -1.034 local terms energy: -251.456606 where: bonds (distance) C4'-P energy: -50.423 bonds (distance) P-C4' energy: -48.635 flat angles C4'-P-C4' energy: -54.300 flat angles P-C4'-P energy: -30.761 tors. eta vs tors. theta energy: -67.337 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -658.435775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.435775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.952516 (E_RNA) where: Base-Base interactions energy: -433.278 where: short stacking energy: -209.764 Base-Backbone interact. energy: -1.031 local terms energy: -224.643647 where: bonds (distance) C4'-P energy: -39.608 bonds (distance) P-C4' energy: -49.289 flat angles C4'-P-C4' energy: -50.588 flat angles P-C4'-P energy: -27.201 tors. eta vs tors. theta energy: -57.957 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -567.839562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.839562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.433503 (E_RNA) where: Base-Base interactions energy: -370.072 where: short stacking energy: -165.375 Base-Backbone interact. energy: -0.418 local terms energy: -197.943410 where: bonds (distance) C4'-P energy: -42.130 bonds (distance) P-C4' energy: -40.751 flat angles C4'-P-C4' energy: -37.495 flat angles P-C4'-P energy: -30.989 tors. eta vs tors. theta energy: -46.578 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -586.769168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.769168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.016466 (E_RNA) where: Base-Base interactions energy: -366.535 where: short stacking energy: -157.203 Base-Backbone interact. energy: -0.093 local terms energy: -220.388378 where: bonds (distance) C4'-P energy: -41.610 bonds (distance) P-C4' energy: -41.906 flat angles C4'-P-C4' energy: -52.598 flat angles P-C4'-P energy: -29.261 tors. eta vs tors. theta energy: -55.014 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -492.054478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.054478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.590754 (E_RNA) where: Base-Base interactions energy: -304.503 where: short stacking energy: -147.063 Base-Backbone interact. energy: 0.130 local terms energy: -188.218271 where: bonds (distance) C4'-P energy: -37.970 bonds (distance) P-C4' energy: -44.560 flat angles C4'-P-C4' energy: -43.557 flat angles P-C4'-P energy: -25.000 tors. eta vs tors. theta energy: -37.132 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -485.465018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.465018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.754281 (E_RNA) where: Base-Base interactions energy: -300.846 where: short stacking energy: -139.402 Base-Backbone interact. energy: 0.651 local terms energy: -185.559143 where: bonds (distance) C4'-P energy: -39.340 bonds (distance) P-C4' energy: -38.241 flat angles C4'-P-C4' energy: -39.503 flat angles P-C4'-P energy: -27.376 tors. eta vs tors. theta energy: -41.099 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -498.487227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.487227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.049413 (E_RNA) where: Base-Base interactions energy: -298.574 where: short stacking energy: -153.215 Base-Backbone interact. energy: -0.392 local terms energy: -200.083296 where: bonds (distance) C4'-P energy: -41.395 bonds (distance) P-C4' energy: -42.688 flat angles C4'-P-C4' energy: -45.762 flat angles P-C4'-P energy: -31.271 tors. eta vs tors. theta energy: -38.968 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -476.266938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.266938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.866257 (E_RNA) where: Base-Base interactions energy: -316.397 where: short stacking energy: -152.217 Base-Backbone interact. energy: -1.134 local terms energy: -159.334971 where: bonds (distance) C4'-P energy: -31.276 bonds (distance) P-C4' energy: -33.597 flat angles C4'-P-C4' energy: -39.374 flat angles P-C4'-P energy: -19.911 tors. eta vs tors. theta energy: -35.177 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -428.613899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.613899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.822335 (E_RNA) where: Base-Base interactions energy: -270.260 where: short stacking energy: -125.805 Base-Backbone interact. energy: 1.328 local terms energy: -159.891113 where: bonds (distance) C4'-P energy: -26.664 bonds (distance) P-C4' energy: -41.343 flat angles C4'-P-C4' energy: -42.926 flat angles P-C4'-P energy: -19.297 tors. eta vs tors. theta energy: -29.661 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -735.533331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.533331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.185395 (E_RNA) where: Base-Base interactions energy: -497.021 where: short stacking energy: -223.321 Base-Backbone interact. energy: -1.745 local terms energy: -237.419569 where: bonds (distance) C4'-P energy: -43.811 bonds (distance) P-C4' energy: -48.063 flat angles C4'-P-C4' energy: -51.032 flat angles P-C4'-P energy: -29.317 tors. eta vs tors. theta energy: -65.196 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -676.198359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.198359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.598121 (E_RNA) where: Base-Base interactions energy: -442.564 where: short stacking energy: -203.523 Base-Backbone interact. energy: -1.940 local terms energy: -232.094001 where: bonds (distance) C4'-P energy: -45.561 bonds (distance) P-C4' energy: -44.083 flat angles C4'-P-C4' energy: -48.323 flat angles P-C4'-P energy: -39.416 tors. eta vs tors. theta energy: -54.711 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -647.303280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.303280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.657439 (E_RNA) where: Base-Base interactions energy: -413.957 where: short stacking energy: -189.609 Base-Backbone interact. energy: -1.279 local terms energy: -232.421678 where: bonds (distance) C4'-P energy: -52.277 bonds (distance) P-C4' energy: -48.500 flat angles C4'-P-C4' energy: -46.826 flat angles P-C4'-P energy: -27.541 tors. eta vs tors. theta energy: -57.278 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -607.188541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.188541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.955738 (E_RNA) where: Base-Base interactions energy: -395.701 where: short stacking energy: -181.857 Base-Backbone interact. energy: 0.682 local terms energy: -212.935951 where: bonds (distance) C4'-P energy: -44.875 bonds (distance) P-C4' energy: -47.033 flat angles C4'-P-C4' energy: -38.545 flat angles P-C4'-P energy: -33.425 tors. eta vs tors. theta energy: -49.058 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -555.330399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.330399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.838834 (E_RNA) where: Base-Base interactions energy: -354.772 where: short stacking energy: -163.494 Base-Backbone interact. energy: -0.402 local terms energy: -200.665253 where: bonds (distance) C4'-P energy: -44.884 bonds (distance) P-C4' energy: -41.448 flat angles C4'-P-C4' energy: -47.193 flat angles P-C4'-P energy: -26.519 tors. eta vs tors. theta energy: -40.621 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -494.090899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.090899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.324923 (E_RNA) where: Base-Base interactions energy: -300.317 where: short stacking energy: -153.370 Base-Backbone interact. energy: -0.873 local terms energy: -193.134601 where: bonds (distance) C4'-P energy: -45.974 bonds (distance) P-C4' energy: -45.130 flat angles C4'-P-C4' energy: -38.042 flat angles P-C4'-P energy: -28.452 tors. eta vs tors. theta energy: -35.536 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -506.375168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.375168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.913662 (E_RNA) where: Base-Base interactions energy: -314.218 where: short stacking energy: -150.007 Base-Backbone interact. energy: 1.903 local terms energy: -194.597959 where: bonds (distance) C4'-P energy: -39.495 bonds (distance) P-C4' energy: -37.540 flat angles C4'-P-C4' energy: -50.974 flat angles P-C4'-P energy: -33.864 tors. eta vs tors. theta energy: -32.724 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -466.299482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.299482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.649131 (E_RNA) where: Base-Base interactions energy: -292.557 where: short stacking energy: -146.945 Base-Backbone interact. energy: 0.598 local terms energy: -174.690656 where: bonds (distance) C4'-P energy: -38.501 bonds (distance) P-C4' energy: -28.226 flat angles C4'-P-C4' energy: -51.659 flat angles P-C4'-P energy: -30.887 tors. eta vs tors. theta energy: -25.417 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -465.958507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.958507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.335126 (E_RNA) where: Base-Base interactions energy: -284.127 where: short stacking energy: -130.914 Base-Backbone interact. energy: -1.969 local terms energy: -181.239040 where: bonds (distance) C4'-P energy: -41.245 bonds (distance) P-C4' energy: -44.267 flat angles C4'-P-C4' energy: -42.687 flat angles P-C4'-P energy: -28.322 tors. eta vs tors. theta energy: -24.718 Dist. restrs. and SS energy: 1.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -422.987141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.987141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.185855 (E_RNA) where: Base-Base interactions energy: -263.964 where: short stacking energy: -124.840 Base-Backbone interact. energy: -0.273 local terms energy: -158.948656 where: bonds (distance) C4'-P energy: -28.634 bonds (distance) P-C4' energy: -38.328 flat angles C4'-P-C4' energy: -31.403 flat angles P-C4'-P energy: -30.724 tors. eta vs tors. theta energy: -29.859 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -729.865952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.865952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.510311 (E_RNA) where: Base-Base interactions energy: -488.083 where: short stacking energy: -196.614 Base-Backbone interact. energy: -2.303 local terms energy: -240.123834 where: bonds (distance) C4'-P energy: -42.585 bonds (distance) P-C4' energy: -45.021 flat angles C4'-P-C4' energy: -54.272 flat angles P-C4'-P energy: -32.697 tors. eta vs tors. theta energy: -65.550 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -687.664916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.664916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.285098 (E_RNA) where: Base-Base interactions energy: -468.955 where: short stacking energy: -226.779 Base-Backbone interact. energy: -3.333 local terms energy: -215.996893 where: bonds (distance) C4'-P energy: -41.782 bonds (distance) P-C4' energy: -37.441 flat angles C4'-P-C4' energy: -45.287 flat angles P-C4'-P energy: -24.359 tors. eta vs tors. theta energy: -67.128 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -632.196727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.196727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.592447 (E_RNA) where: Base-Base interactions energy: -403.040 where: short stacking energy: -188.142 Base-Backbone interact. energy: -0.700 local terms energy: -228.852102 where: bonds (distance) C4'-P energy: -42.011 bonds (distance) P-C4' energy: -52.097 flat angles C4'-P-C4' energy: -42.782 flat angles P-C4'-P energy: -33.983 tors. eta vs tors. theta energy: -57.980 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -609.067123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.067123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.125294 (E_RNA) where: Base-Base interactions energy: -392.428 where: short stacking energy: -176.594 Base-Backbone interact. energy: -0.616 local terms energy: -216.080853 where: bonds (distance) C4'-P energy: -44.835 bonds (distance) P-C4' energy: -43.266 flat angles C4'-P-C4' energy: -48.640 flat angles P-C4'-P energy: -26.816 tors. eta vs tors. theta energy: -52.523 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -520.024080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.024080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.383183 (E_RNA) where: Base-Base interactions energy: -322.535 where: short stacking energy: -152.743 Base-Backbone interact. energy: -0.205 local terms energy: -197.643351 where: bonds (distance) C4'-P energy: -35.213 bonds (distance) P-C4' energy: -39.915 flat angles C4'-P-C4' energy: -54.373 flat angles P-C4'-P energy: -27.056 tors. eta vs tors. theta energy: -41.086 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -550.018853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.018853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.305894 (E_RNA) where: Base-Base interactions energy: -357.463 where: short stacking energy: -155.769 Base-Backbone interact. energy: 0.256 local terms energy: -193.099297 where: bonds (distance) C4'-P energy: -36.028 bonds (distance) P-C4' energy: -44.042 flat angles C4'-P-C4' energy: -43.895 flat angles P-C4'-P energy: -27.842 tors. eta vs tors. theta energy: -41.291 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -472.340450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.340450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.970556 (E_RNA) where: Base-Base interactions energy: -288.388 where: short stacking energy: -137.270 Base-Backbone interact. energy: -0.290 local terms energy: -184.292523 where: bonds (distance) C4'-P energy: -48.694 bonds (distance) P-C4' energy: -47.558 flat angles C4'-P-C4' energy: -31.351 flat angles P-C4'-P energy: -24.298 tors. eta vs tors. theta energy: -32.392 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -460.249363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.249363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.527690 (E_RNA) where: Base-Base interactions energy: -289.765 where: short stacking energy: -123.276 Base-Backbone interact. energy: 0.238 local terms energy: -171.000143 where: bonds (distance) C4'-P energy: -35.437 bonds (distance) P-C4' energy: -43.435 flat angles C4'-P-C4' energy: -32.481 flat angles P-C4'-P energy: -26.694 tors. eta vs tors. theta energy: -32.953 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -456.005248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.005248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.724266 (E_RNA) where: Base-Base interactions energy: -266.772 where: short stacking energy: -136.780 Base-Backbone interact. energy: -1.003 local terms energy: -188.949515 where: bonds (distance) C4'-P energy: -44.622 bonds (distance) P-C4' energy: -41.681 flat angles C4'-P-C4' energy: -43.446 flat angles P-C4'-P energy: -26.697 tors. eta vs tors. theta energy: -32.504 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -414.939947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.939947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.773883 (E_RNA) where: Base-Base interactions energy: -258.127 where: short stacking energy: -117.225 Base-Backbone interact. energy: 0.327 local terms energy: -157.973430 where: bonds (distance) C4'-P energy: -37.400 bonds (distance) P-C4' energy: -39.409 flat angles C4'-P-C4' energy: -42.891 flat angles P-C4'-P energy: -22.236 tors. eta vs tors. theta energy: -16.036 Dist. restrs. and SS energy: 0.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -730.889159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.889159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.649735 (E_RNA) where: Base-Base interactions energy: -485.053 where: short stacking energy: -214.317 Base-Backbone interact. energy: 0.229 local terms energy: -246.826389 where: bonds (distance) C4'-P energy: -53.110 bonds (distance) P-C4' energy: -40.963 flat angles C4'-P-C4' energy: -46.796 flat angles P-C4'-P energy: -36.815 tors. eta vs tors. theta energy: -69.143 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -702.610019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.610019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.744868 (E_RNA) where: Base-Base interactions energy: -463.253 where: short stacking energy: -202.460 Base-Backbone interact. energy: -0.914 local terms energy: -238.577530 where: bonds (distance) C4'-P energy: -45.321 bonds (distance) P-C4' energy: -47.751 flat angles C4'-P-C4' energy: -51.122 flat angles P-C4'-P energy: -34.669 tors. eta vs tors. theta energy: -59.715 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -630.570382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.570382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.996874 (E_RNA) where: Base-Base interactions energy: -393.180 where: short stacking energy: -192.603 Base-Backbone interact. energy: -0.373 local terms energy: -238.444157 where: bonds (distance) C4'-P energy: -50.998 bonds (distance) P-C4' energy: -50.546 flat angles C4'-P-C4' energy: -45.815 flat angles P-C4'-P energy: -34.189 tors. eta vs tors. theta energy: -56.896 Dist. restrs. and SS energy: 1.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -590.795043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.795043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.510895 (E_RNA) where: Base-Base interactions energy: -386.152 where: short stacking energy: -179.636 Base-Backbone interact. energy: 1.519 local terms energy: -206.878290 where: bonds (distance) C4'-P energy: -36.379 bonds (distance) P-C4' energy: -45.106 flat angles C4'-P-C4' energy: -52.211 flat angles P-C4'-P energy: -29.934 tors. eta vs tors. theta energy: -43.248 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -547.878774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.878774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.880306 (E_RNA) where: Base-Base interactions energy: -343.291 where: short stacking energy: -153.123 Base-Backbone interact. energy: -1.072 local terms energy: -204.516981 where: bonds (distance) C4'-P energy: -44.242 bonds (distance) P-C4' energy: -45.241 flat angles C4'-P-C4' energy: -43.587 flat angles P-C4'-P energy: -30.515 tors. eta vs tors. theta energy: -40.933 Dist. restrs. and SS energy: 1.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -528.956051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.956051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.019091 (E_RNA) where: Base-Base interactions energy: -328.527 where: short stacking energy: -144.572 Base-Backbone interact. energy: 0.774 local terms energy: -202.265587 where: bonds (distance) C4'-P energy: -37.586 bonds (distance) P-C4' energy: -47.752 flat angles C4'-P-C4' energy: -51.054 flat angles P-C4'-P energy: -28.160 tors. eta vs tors. theta energy: -37.714 Dist. restrs. and SS energy: 1.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -491.317617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.317617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.891861 (E_RNA) where: Base-Base interactions energy: -299.117 where: short stacking energy: -147.037 Base-Backbone interact. energy: -0.436 local terms energy: -192.338638 where: bonds (distance) C4'-P energy: -50.024 bonds (distance) P-C4' energy: -43.326 flat angles C4'-P-C4' energy: -42.279 flat angles P-C4'-P energy: -13.518 tors. eta vs tors. theta energy: -43.192 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -475.446925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.446925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.661477 (E_RNA) where: Base-Base interactions energy: -289.134 where: short stacking energy: -134.378 Base-Backbone interact. energy: 1.636 local terms energy: -188.163171 where: bonds (distance) C4'-P energy: -45.895 bonds (distance) P-C4' energy: -44.808 flat angles C4'-P-C4' energy: -44.485 flat angles P-C4'-P energy: -26.056 tors. eta vs tors. theta energy: -26.920 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -453.781914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.781914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.512084 (E_RNA) where: Base-Base interactions energy: -291.814 where: short stacking energy: -140.785 Base-Backbone interact. energy: -0.268 local terms energy: -162.429269 where: bonds (distance) C4'-P energy: -32.369 bonds (distance) P-C4' energy: -40.058 flat angles C4'-P-C4' energy: -40.685 flat angles P-C4'-P energy: -23.887 tors. eta vs tors. theta energy: -25.431 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -442.918707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.918707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.412769 (E_RNA) where: Base-Base interactions energy: -279.849 where: short stacking energy: -132.268 Base-Backbone interact. energy: -0.949 local terms energy: -163.614225 where: bonds (distance) C4'-P energy: -35.854 bonds (distance) P-C4' energy: -46.554 flat angles C4'-P-C4' energy: -31.607 flat angles P-C4'-P energy: -17.096 tors. eta vs tors. theta energy: -32.504 Dist. restrs. and SS energy: 1.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -736.469853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.469853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.837310 (E_RNA) where: Base-Base interactions energy: -486.045 where: short stacking energy: -224.151 Base-Backbone interact. energy: -2.081 local terms energy: -248.711531 where: bonds (distance) C4'-P energy: -50.060 bonds (distance) P-C4' energy: -42.459 flat angles C4'-P-C4' energy: -53.324 flat angles P-C4'-P energy: -36.381 tors. eta vs tors. theta energy: -66.488 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -717.556848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.556848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.366268 (E_RNA) where: Base-Base interactions energy: -479.167 where: short stacking energy: -211.429 Base-Backbone interact. energy: -1.826 local terms energy: -237.373083 where: bonds (distance) C4'-P energy: -44.876 bonds (distance) P-C4' energy: -50.547 flat angles C4'-P-C4' energy: -48.879 flat angles P-C4'-P energy: -30.455 tors. eta vs tors. theta energy: -62.617 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -631.731527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.731527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.200727 (E_RNA) where: Base-Base interactions energy: -407.060 where: short stacking energy: -184.600 Base-Backbone interact. energy: -0.621 local terms energy: -225.519708 where: bonds (distance) C4'-P energy: -42.254 bonds (distance) P-C4' energy: -42.439 flat angles C4'-P-C4' energy: -54.939 flat angles P-C4'-P energy: -33.682 tors. eta vs tors. theta energy: -52.206 Dist. restrs. and SS energy: 1.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -613.507295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.507295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.337357 (E_RNA) where: Base-Base interactions energy: -387.387 where: short stacking energy: -193.011 Base-Backbone interact. energy: -0.231 local terms energy: -226.719078 where: bonds (distance) C4'-P energy: -39.164 bonds (distance) P-C4' energy: -40.478 flat angles C4'-P-C4' energy: -45.824 flat angles P-C4'-P energy: -35.958 tors. eta vs tors. theta energy: -65.294 Dist. restrs. and SS energy: 0.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -534.937474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.937474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.766449 (E_RNA) where: Base-Base interactions energy: -324.341 where: short stacking energy: -148.579 Base-Backbone interact. energy: -0.231 local terms energy: -211.195384 where: bonds (distance) C4'-P energy: -44.438 bonds (distance) P-C4' energy: -48.467 flat angles C4'-P-C4' energy: -43.407 flat angles P-C4'-P energy: -29.815 tors. eta vs tors. theta energy: -45.068 Dist. restrs. and SS energy: 0.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -551.901379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.901379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.486034 (E_RNA) where: Base-Base interactions energy: -341.447 where: short stacking energy: -146.238 Base-Backbone interact. energy: -0.905 local terms energy: -210.133866 where: bonds (distance) C4'-P energy: -47.501 bonds (distance) P-C4' energy: -45.975 flat angles C4'-P-C4' energy: -43.187 flat angles P-C4'-P energy: -32.387 tors. eta vs tors. theta energy: -41.085 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -478.720301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.720301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.580117 (E_RNA) where: Base-Base interactions energy: -306.398 where: short stacking energy: -154.248 Base-Backbone interact. energy: -0.651 local terms energy: -172.530496 where: bonds (distance) C4'-P energy: -37.548 bonds (distance) P-C4' energy: -42.542 flat angles C4'-P-C4' energy: -44.483 flat angles P-C4'-P energy: -18.490 tors. eta vs tors. theta energy: -29.468 Dist. restrs. and SS energy: 0.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -463.219770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.219770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.322773 (E_RNA) where: Base-Base interactions energy: -282.480 where: short stacking energy: -148.321 Base-Backbone interact. energy: -0.705 local terms energy: -181.138108 where: bonds (distance) C4'-P energy: -36.178 bonds (distance) P-C4' energy: -42.641 flat angles C4'-P-C4' energy: -40.000 flat angles P-C4'-P energy: -25.958 tors. eta vs tors. theta energy: -36.361 Dist. restrs. and SS energy: 1.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -448.137930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.137930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.137426 (E_RNA) where: Base-Base interactions energy: -280.741 where: short stacking energy: -121.546 Base-Backbone interact. energy: -1.086 local terms energy: -168.310040 where: bonds (distance) C4'-P energy: -43.828 bonds (distance) P-C4' energy: -35.019 flat angles C4'-P-C4' energy: -44.449 flat angles P-C4'-P energy: -16.087 tors. eta vs tors. theta energy: -28.927 Dist. restrs. and SS energy: 1.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -433.179041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.179041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.822219 (E_RNA) where: Base-Base interactions energy: -267.876 where: short stacking energy: -125.662 Base-Backbone interact. energy: -0.469 local terms energy: -165.477185 where: bonds (distance) C4'-P energy: -41.808 bonds (distance) P-C4' energy: -33.812 flat angles C4'-P-C4' energy: -37.992 flat angles P-C4'-P energy: -29.238 tors. eta vs tors. theta energy: -22.626 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -714.653505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.653505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.101444 (E_RNA) where: Base-Base interactions energy: -464.812 where: short stacking energy: -206.537 Base-Backbone interact. energy: -3.050 local terms energy: -247.239486 where: bonds (distance) C4'-P energy: -45.521 bonds (distance) P-C4' energy: -52.939 flat angles C4'-P-C4' energy: -49.430 flat angles P-C4'-P energy: -35.332 tors. eta vs tors. theta energy: -64.018 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -724.838029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.838029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.941873 (E_RNA) where: Base-Base interactions energy: -476.294 where: short stacking energy: -206.222 Base-Backbone interact. energy: -1.208 local terms energy: -248.440029 where: bonds (distance) C4'-P energy: -44.909 bonds (distance) P-C4' energy: -43.645 flat angles C4'-P-C4' energy: -53.768 flat angles P-C4'-P energy: -39.321 tors. eta vs tors. theta energy: -66.797 Dist. restrs. and SS energy: 1.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -630.402210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.402210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.889723 (E_RNA) where: Base-Base interactions energy: -398.379 where: short stacking energy: -187.974 Base-Backbone interact. energy: 0.911 local terms energy: -233.421508 where: bonds (distance) C4'-P energy: -47.542 bonds (distance) P-C4' energy: -42.149 flat angles C4'-P-C4' energy: -52.491 flat angles P-C4'-P energy: -34.056 tors. eta vs tors. theta energy: -57.184 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -618.671230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.671230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.093868 (E_RNA) where: Base-Base interactions energy: -401.513 where: short stacking energy: -199.007 Base-Backbone interact. energy: 0.036 local terms energy: -217.616332 where: bonds (distance) C4'-P energy: -40.945 bonds (distance) P-C4' energy: -41.403 flat angles C4'-P-C4' energy: -43.584 flat angles P-C4'-P energy: -36.885 tors. eta vs tors. theta energy: -54.799 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -547.724143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.724143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.533521 (E_RNA) where: Base-Base interactions energy: -345.747 where: short stacking energy: -190.063 Base-Backbone interact. energy: -0.214 local terms energy: -202.572764 where: bonds (distance) C4'-P energy: -40.801 bonds (distance) P-C4' energy: -38.346 flat angles C4'-P-C4' energy: -41.768 flat angles P-C4'-P energy: -33.213 tors. eta vs tors. theta energy: -48.445 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -569.323982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.323982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.716942 (E_RNA) where: Base-Base interactions energy: -369.105 where: short stacking energy: -169.733 Base-Backbone interact. energy: -0.016 local terms energy: -200.595815 where: bonds (distance) C4'-P energy: -42.975 bonds (distance) P-C4' energy: -39.953 flat angles C4'-P-C4' energy: -41.251 flat angles P-C4'-P energy: -32.288 tors. eta vs tors. theta energy: -44.130 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -504.171700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.171700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.483674 (E_RNA) where: Base-Base interactions energy: -308.282 where: short stacking energy: -140.082 Base-Backbone interact. energy: 0.581 local terms energy: -197.782581 where: bonds (distance) C4'-P energy: -40.750 bonds (distance) P-C4' energy: -44.078 flat angles C4'-P-C4' energy: -44.126 flat angles P-C4'-P energy: -28.074 tors. eta vs tors. theta energy: -40.755 Dist. restrs. and SS energy: 1.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -461.030487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.030487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.306290 (E_RNA) where: Base-Base interactions energy: -280.013 where: short stacking energy: -137.966 Base-Backbone interact. energy: 0.783 local terms energy: -182.076205 where: bonds (distance) C4'-P energy: -28.130 bonds (distance) P-C4' energy: -43.873 flat angles C4'-P-C4' energy: -50.019 flat angles P-C4'-P energy: -23.143 tors. eta vs tors. theta energy: -36.911 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -450.378152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.378152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.155712 (E_RNA) where: Base-Base interactions energy: -262.727 where: short stacking energy: -120.619 Base-Backbone interact. energy: 3.316 local terms energy: -191.744433 where: bonds (distance) C4'-P energy: -42.764 bonds (distance) P-C4' energy: -46.843 flat angles C4'-P-C4' energy: -44.710 flat angles P-C4'-P energy: -28.176 tors. eta vs tors. theta energy: -29.253 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -427.157626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.157626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.387980 (E_RNA) where: Base-Base interactions energy: -270.237 where: short stacking energy: -122.760 Base-Backbone interact. energy: -1.040 local terms energy: -156.111260 where: bonds (distance) C4'-P energy: -38.838 bonds (distance) P-C4' energy: -40.128 flat angles C4'-P-C4' energy: -33.859 flat angles P-C4'-P energy: -22.995 tors. eta vs tors. theta energy: -20.292 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -714.034931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.034931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.611500 (E_RNA) where: Base-Base interactions energy: -476.530 where: short stacking energy: -215.567 Base-Backbone interact. energy: -2.139 local terms energy: -235.941961 where: bonds (distance) C4'-P energy: -40.622 bonds (distance) P-C4' energy: -48.149 flat angles C4'-P-C4' energy: -53.417 flat angles P-C4'-P energy: -32.334 tors. eta vs tors. theta energy: -61.420 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -726.838783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.838783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.817688 (E_RNA) where: Base-Base interactions energy: -465.510 where: short stacking energy: -229.537 Base-Backbone interact. energy: -3.076 local terms energy: -259.231643 where: bonds (distance) C4'-P energy: -46.818 bonds (distance) P-C4' energy: -47.116 flat angles C4'-P-C4' energy: -54.402 flat angles P-C4'-P energy: -38.079 tors. eta vs tors. theta energy: -72.816 Dist. restrs. and SS energy: 0.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -626.108875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.108875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.208989 (E_RNA) where: Base-Base interactions energy: -403.404 where: short stacking energy: -190.732 Base-Backbone interact. energy: 2.749 local terms energy: -225.554175 where: bonds (distance) C4'-P energy: -36.465 bonds (distance) P-C4' energy: -50.824 flat angles C4'-P-C4' energy: -52.880 flat angles P-C4'-P energy: -33.473 tors. eta vs tors. theta energy: -51.912 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -608.720948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.720948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.073084 (E_RNA) where: Base-Base interactions energy: -389.126 where: short stacking energy: -181.376 Base-Backbone interact. energy: -0.895 local terms energy: -219.051646 where: bonds (distance) C4'-P energy: -39.691 bonds (distance) P-C4' energy: -45.359 flat angles C4'-P-C4' energy: -48.204 flat angles P-C4'-P energy: -32.435 tors. eta vs tors. theta energy: -53.363 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -548.660424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.660424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.537601 (E_RNA) where: Base-Base interactions energy: -339.682 where: short stacking energy: -173.625 Base-Backbone interact. energy: -1.081 local terms energy: -208.774126 where: bonds (distance) C4'-P energy: -43.144 bonds (distance) P-C4' energy: -42.336 flat angles C4'-P-C4' energy: -38.104 flat angles P-C4'-P energy: -34.237 tors. eta vs tors. theta energy: -50.954 Dist. restrs. and SS energy: 0.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -538.024445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.024445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.535543 (E_RNA) where: Base-Base interactions energy: -336.698 where: short stacking energy: -172.958 Base-Backbone interact. energy: -0.542 local terms energy: -201.296045 where: bonds (distance) C4'-P energy: -41.438 bonds (distance) P-C4' energy: -45.720 flat angles C4'-P-C4' energy: -42.721 flat angles P-C4'-P energy: -30.034 tors. eta vs tors. theta energy: -41.382 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -506.319179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.319179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.374550 (E_RNA) where: Base-Base interactions energy: -314.375 where: short stacking energy: -135.961 Base-Backbone interact. energy: 1.188 local terms energy: -194.186988 where: bonds (distance) C4'-P energy: -36.916 bonds (distance) P-C4' energy: -41.136 flat angles C4'-P-C4' energy: -45.378 flat angles P-C4'-P energy: -33.629 tors. eta vs tors. theta energy: -37.128 Dist. restrs. and SS energy: 1.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -487.261297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.261297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.678125 (E_RNA) where: Base-Base interactions energy: -295.365 where: short stacking energy: -147.228 Base-Backbone interact. energy: -0.551 local terms energy: -191.762673 where: bonds (distance) C4'-P energy: -43.899 bonds (distance) P-C4' energy: -37.348 flat angles C4'-P-C4' energy: -46.767 flat angles P-C4'-P energy: -32.878 tors. eta vs tors. theta energy: -30.870 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -445.992319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.992319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.303834 (E_RNA) where: Base-Base interactions energy: -274.832 where: short stacking energy: -139.697 Base-Backbone interact. energy: -1.682 local terms energy: -171.789165 where: bonds (distance) C4'-P energy: -40.393 bonds (distance) P-C4' energy: -35.734 flat angles C4'-P-C4' energy: -41.830 flat angles P-C4'-P energy: -23.575 tors. eta vs tors. theta energy: -30.257 Dist. restrs. and SS energy: 2.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -448.074777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.074777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.097483 (E_RNA) where: Base-Base interactions energy: -282.999 where: short stacking energy: -121.361 Base-Backbone interact. energy: -0.719 local terms energy: -164.379456 where: bonds (distance) C4'-P energy: -31.274 bonds (distance) P-C4' energy: -40.293 flat angles C4'-P-C4' energy: -35.996 flat angles P-C4'-P energy: -28.377 tors. eta vs tors. theta energy: -28.438 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -731.563445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.563445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.225149 (E_RNA) where: Base-Base interactions energy: -496.312 where: short stacking energy: -220.501 Base-Backbone interact. energy: -0.749 local terms energy: -235.165065 where: bonds (distance) C4'-P energy: -27.816 bonds (distance) P-C4' energy: -51.327 flat angles C4'-P-C4' energy: -55.395 flat angles P-C4'-P energy: -37.656 tors. eta vs tors. theta energy: -62.970 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -732.297611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.297611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.491428 (E_RNA) where: Base-Base interactions energy: -483.912 where: short stacking energy: -217.807 Base-Backbone interact. energy: -4.008 local terms energy: -244.570579 where: bonds (distance) C4'-P energy: -39.914 bonds (distance) P-C4' energy: -48.073 flat angles C4'-P-C4' energy: -50.853 flat angles P-C4'-P energy: -36.108 tors. eta vs tors. theta energy: -69.623 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -608.196783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.196783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.875191 (E_RNA) where: Base-Base interactions energy: -388.444 where: short stacking energy: -181.984 Base-Backbone interact. energy: -1.262 local terms energy: -219.169534 where: bonds (distance) C4'-P energy: -42.908 bonds (distance) P-C4' energy: -44.340 flat angles C4'-P-C4' energy: -49.081 flat angles P-C4'-P energy: -31.390 tors. eta vs tors. theta energy: -51.450 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -555.582488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.582488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.309793 (E_RNA) where: Base-Base interactions energy: -331.403 where: short stacking energy: -175.072 Base-Backbone interact. energy: -0.351 local terms energy: -224.555239 where: bonds (distance) C4'-P energy: -39.847 bonds (distance) P-C4' energy: -52.291 flat angles C4'-P-C4' energy: -53.325 flat angles P-C4'-P energy: -35.679 tors. eta vs tors. theta energy: -43.413 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -591.281818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.281818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.821878 (E_RNA) where: Base-Base interactions energy: -378.042 where: short stacking energy: -170.357 Base-Backbone interact. energy: 0.603 local terms energy: -214.382393 where: bonds (distance) C4'-P energy: -40.611 bonds (distance) P-C4' energy: -48.731 flat angles C4'-P-C4' energy: -48.435 flat angles P-C4'-P energy: -28.466 tors. eta vs tors. theta energy: -48.139 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -541.600713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.600713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.674905 (E_RNA) where: Base-Base interactions energy: -322.674 where: short stacking energy: -156.184 Base-Backbone interact. energy: 0.741 local terms energy: -219.742203 where: bonds (distance) C4'-P energy: -48.555 bonds (distance) P-C4' energy: -48.782 flat angles C4'-P-C4' energy: -47.443 flat angles P-C4'-P energy: -33.843 tors. eta vs tors. theta energy: -41.120 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -465.396254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.396254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.343587 (E_RNA) where: Base-Base interactions energy: -287.657 where: short stacking energy: -151.658 Base-Backbone interact. energy: -0.057 local terms energy: -178.630125 where: bonds (distance) C4'-P energy: -32.489 bonds (distance) P-C4' energy: -39.633 flat angles C4'-P-C4' energy: -48.177 flat angles P-C4'-P energy: -27.378 tors. eta vs tors. theta energy: -30.954 Dist. restrs. and SS energy: 0.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -449.739896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.739896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.922314 (E_RNA) where: Base-Base interactions energy: -276.365 where: short stacking energy: -127.916 Base-Backbone interact. energy: -0.295 local terms energy: -174.261988 where: bonds (distance) C4'-P energy: -35.896 bonds (distance) P-C4' energy: -43.173 flat angles C4'-P-C4' energy: -42.818 flat angles P-C4'-P energy: -17.492 tors. eta vs tors. theta energy: -34.883 Dist. restrs. and SS energy: 1.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -432.157690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.157690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.593969 (E_RNA) where: Base-Base interactions energy: -253.036 where: short stacking energy: -121.031 Base-Backbone interact. energy: -0.947 local terms energy: -178.611237 where: bonds (distance) C4'-P energy: -46.344 bonds (distance) P-C4' energy: -49.873 flat angles C4'-P-C4' energy: -35.146 flat angles P-C4'-P energy: -21.965 tors. eta vs tors. theta energy: -25.284 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -421.008675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.008675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.483437 (E_RNA) where: Base-Base interactions energy: -252.637 where: short stacking energy: -115.635 Base-Backbone interact. energy: -0.483 local terms energy: -169.363611 where: bonds (distance) C4'-P energy: -39.131 bonds (distance) P-C4' energy: -48.873 flat angles C4'-P-C4' energy: -37.972 flat angles P-C4'-P energy: -16.825 tors. eta vs tors. theta energy: -26.563 Dist. restrs. and SS energy: 1.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -740.797735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.797735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.972464 (E_RNA) where: Base-Base interactions energy: -491.407 where: short stacking energy: -216.279 Base-Backbone interact. energy: -2.293 local terms energy: -247.272358 where: bonds (distance) C4'-P energy: -51.240 bonds (distance) P-C4' energy: -38.409 flat angles C4'-P-C4' energy: -48.246 flat angles P-C4'-P energy: -39.057 tors. eta vs tors. theta energy: -70.320 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -706.788972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.788972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.093262 (E_RNA) where: Base-Base interactions energy: -459.129 where: short stacking energy: -200.607 Base-Backbone interact. energy: -2.552 local terms energy: -246.412139 where: bonds (distance) C4'-P energy: -50.230 bonds (distance) P-C4' energy: -46.470 flat angles C4'-P-C4' energy: -44.279 flat angles P-C4'-P energy: -41.886 tors. eta vs tors. theta energy: -63.547 Dist. restrs. and SS energy: 1.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -630.676272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.676272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.939449 (E_RNA) where: Base-Base interactions energy: -407.025 where: short stacking energy: -193.906 Base-Backbone interact. energy: -0.739 local terms energy: -223.175590 where: bonds (distance) C4'-P energy: -37.733 bonds (distance) P-C4' energy: -45.774 flat angles C4'-P-C4' energy: -50.104 flat angles P-C4'-P energy: -33.760 tors. eta vs tors. theta energy: -55.805 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -572.511987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.511987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.592780 (E_RNA) where: Base-Base interactions energy: -351.555 where: short stacking energy: -176.358 Base-Backbone interact. energy: -0.088 local terms energy: -220.949801 where: bonds (distance) C4'-P energy: -48.155 bonds (distance) P-C4' energy: -40.594 flat angles C4'-P-C4' energy: -51.011 flat angles P-C4'-P energy: -33.600 tors. eta vs tors. theta energy: -47.590 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -559.233754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.233754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.878247 (E_RNA) where: Base-Base interactions energy: -335.917 where: short stacking energy: -157.730 Base-Backbone interact. energy: -0.693 local terms energy: -223.267713 where: bonds (distance) C4'-P energy: -39.460 bonds (distance) P-C4' energy: -49.110 flat angles C4'-P-C4' energy: -52.213 flat angles P-C4'-P energy: -39.641 tors. eta vs tors. theta energy: -42.844 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -572.832531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.832531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.062840 (E_RNA) where: Base-Base interactions energy: -349.641 where: short stacking energy: -160.186 Base-Backbone interact. energy: 0.093 local terms energy: -225.514702 where: bonds (distance) C4'-P energy: -45.896 bonds (distance) P-C4' energy: -44.106 flat angles C4'-P-C4' energy: -52.129 flat angles P-C4'-P energy: -35.354 tors. eta vs tors. theta energy: -48.030 Dist. restrs. and SS energy: 2.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -452.157517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.157517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.104312 (E_RNA) where: Base-Base interactions energy: -261.003 where: short stacking energy: -130.455 Base-Backbone interact. energy: -1.297 local terms energy: -190.803582 where: bonds (distance) C4'-P energy: -45.622 bonds (distance) P-C4' energy: -48.788 flat angles C4'-P-C4' energy: -40.626 flat angles P-C4'-P energy: -25.914 tors. eta vs tors. theta energy: -29.853 Dist. restrs. and SS energy: 0.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -462.534536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.534536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.681279 (E_RNA) where: Base-Base interactions energy: -266.156 where: short stacking energy: -108.032 Base-Backbone interact. energy: -0.281 local terms energy: -196.244115 where: bonds (distance) C4'-P energy: -49.240 bonds (distance) P-C4' energy: -47.324 flat angles C4'-P-C4' energy: -46.253 flat angles P-C4'-P energy: -24.001 tors. eta vs tors. theta energy: -29.425 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -423.409938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.409938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.327062 (E_RNA) where: Base-Base interactions energy: -250.964 where: short stacking energy: -121.393 Base-Backbone interact. energy: -0.488 local terms energy: -172.875206 where: bonds (distance) C4'-P energy: -44.432 bonds (distance) P-C4' energy: -38.040 flat angles C4'-P-C4' energy: -37.398 flat angles P-C4'-P energy: -28.361 tors. eta vs tors. theta energy: -24.644 Dist. restrs. and SS energy: 0.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -422.372657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.372657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.801496 (E_RNA) where: Base-Base interactions energy: -263.157 where: short stacking energy: -117.931 Base-Backbone interact. energy: -0.897 local terms energy: -158.747761 where: bonds (distance) C4'-P energy: -28.195 bonds (distance) P-C4' energy: -44.857 flat angles C4'-P-C4' energy: -35.842 flat angles P-C4'-P energy: -24.161 tors. eta vs tors. theta energy: -25.693 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -743.966267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.966267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.381626 (E_RNA) where: Base-Base interactions energy: -496.873 where: short stacking energy: -218.064 Base-Backbone interact. energy: -1.394 local terms energy: -246.114137 where: bonds (distance) C4'-P energy: -51.820 bonds (distance) P-C4' energy: -44.124 flat angles C4'-P-C4' energy: -47.815 flat angles P-C4'-P energy: -29.687 tors. eta vs tors. theta energy: -72.668 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -693.999117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.999117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.207567 (E_RNA) where: Base-Base interactions energy: -448.100 where: short stacking energy: -214.541 Base-Backbone interact. energy: -1.248 local terms energy: -244.858920 where: bonds (distance) C4'-P energy: -43.805 bonds (distance) P-C4' energy: -45.338 flat angles C4'-P-C4' energy: -50.719 flat angles P-C4'-P energy: -35.708 tors. eta vs tors. theta energy: -69.289 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -634.379129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.379129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.645596 (E_RNA) where: Base-Base interactions energy: -417.339 where: short stacking energy: -190.662 Base-Backbone interact. energy: -0.699 local terms energy: -216.608257 where: bonds (distance) C4'-P energy: -41.691 bonds (distance) P-C4' energy: -46.021 flat angles C4'-P-C4' energy: -48.337 flat angles P-C4'-P energy: -29.013 tors. eta vs tors. theta energy: -51.547 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -563.723929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.723929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.299937 (E_RNA) where: Base-Base interactions energy: -356.790 where: short stacking energy: -155.595 Base-Backbone interact. energy: -0.260 local terms energy: -207.250203 where: bonds (distance) C4'-P energy: -37.485 bonds (distance) P-C4' energy: -49.282 flat angles C4'-P-C4' energy: -43.444 flat angles P-C4'-P energy: -36.435 tors. eta vs tors. theta energy: -40.604 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -542.668562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.668562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.406239 (E_RNA) where: Base-Base interactions energy: -327.830 where: short stacking energy: -157.183 Base-Backbone interact. energy: -0.715 local terms energy: -214.860672 where: bonds (distance) C4'-P energy: -40.945 bonds (distance) P-C4' energy: -51.263 flat angles C4'-P-C4' energy: -51.725 flat angles P-C4'-P energy: -22.853 tors. eta vs tors. theta energy: -48.075 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -573.151980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.151980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.530256 (E_RNA) where: Base-Base interactions energy: -360.674 where: short stacking energy: -184.027 Base-Backbone interact. energy: -0.194 local terms energy: -212.661785 where: bonds (distance) C4'-P energy: -46.097 bonds (distance) P-C4' energy: -43.482 flat angles C4'-P-C4' energy: -47.233 flat angles P-C4'-P energy: -25.000 tors. eta vs tors. theta energy: -50.849 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -485.549700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.549700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.942373 (E_RNA) where: Base-Base interactions energy: -291.156 where: short stacking energy: -128.826 Base-Backbone interact. energy: -2.046 local terms energy: -193.740798 where: bonds (distance) C4'-P energy: -45.768 bonds (distance) P-C4' energy: -42.938 flat angles C4'-P-C4' energy: -44.296 flat angles P-C4'-P energy: -27.709 tors. eta vs tors. theta energy: -33.030 Dist. restrs. and SS energy: 1.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -443.183128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.183128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.627864 (E_RNA) where: Base-Base interactions energy: -286.458 where: short stacking energy: -136.202 Base-Backbone interact. energy: -1.106 local terms energy: -157.064422 where: bonds (distance) C4'-P energy: -35.340 bonds (distance) P-C4' energy: -33.313 flat angles C4'-P-C4' energy: -44.100 flat angles P-C4'-P energy: -20.059 tors. eta vs tors. theta energy: -24.252 Dist. restrs. and SS energy: 1.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -434.377722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.377722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.695044 (E_RNA) where: Base-Base interactions energy: -296.913 where: short stacking energy: -131.149 Base-Backbone interact. energy: -0.421 local terms energy: -137.360303 where: bonds (distance) C4'-P energy: -38.749 bonds (distance) P-C4' energy: -27.834 flat angles C4'-P-C4' energy: -24.572 flat angles P-C4'-P energy: -26.069 tors. eta vs tors. theta energy: -20.137 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -407.080829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.080829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.183381 (E_RNA) where: Base-Base interactions energy: -235.787 where: short stacking energy: -110.881 Base-Backbone interact. energy: -0.772 local terms energy: -171.623709 where: bonds (distance) C4'-P energy: -32.435 bonds (distance) P-C4' energy: -47.955 flat angles C4'-P-C4' energy: -44.571 flat angles P-C4'-P energy: -23.815 tors. eta vs tors. theta energy: -22.848 Dist. restrs. and SS energy: 1.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -747.489992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.489992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.825639 (E_RNA) where: Base-Base interactions energy: -517.292 where: short stacking energy: -214.854 Base-Backbone interact. energy: -1.542 local terms energy: -229.991205 where: bonds (distance) C4'-P energy: -45.662 bonds (distance) P-C4' energy: -38.991 flat angles C4'-P-C4' energy: -48.469 flat angles P-C4'-P energy: -31.862 tors. eta vs tors. theta energy: -65.008 Dist. restrs. and SS energy: 1.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -708.524358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.524358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.736291 (E_RNA) where: Base-Base interactions energy: -483.932 where: short stacking energy: -212.933 Base-Backbone interact. energy: -1.708 local terms energy: -223.096646 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -43.500 flat angles C4'-P-C4' energy: -53.317 flat angles P-C4'-P energy: -29.835 tors. eta vs tors. theta energy: -64.382 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -620.265599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.265599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.534961 (E_RNA) where: Base-Base interactions energy: -408.007 where: short stacking energy: -186.558 Base-Backbone interact. energy: -0.283 local terms energy: -212.245181 where: bonds (distance) C4'-P energy: -43.438 bonds (distance) P-C4' energy: -43.005 flat angles C4'-P-C4' energy: -48.426 flat angles P-C4'-P energy: -25.681 tors. eta vs tors. theta energy: -51.694 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -552.167681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.167681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.380559 (E_RNA) where: Base-Base interactions energy: -356.072 where: short stacking energy: -172.322 Base-Backbone interact. energy: -0.931 local terms energy: -195.377163 where: bonds (distance) C4'-P energy: -44.961 bonds (distance) P-C4' energy: -29.800 flat angles C4'-P-C4' energy: -43.582 flat angles P-C4'-P energy: -30.724 tors. eta vs tors. theta energy: -46.310 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -529.665163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.665163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.235104 (E_RNA) where: Base-Base interactions energy: -312.924 where: short stacking energy: -154.446 Base-Backbone interact. energy: -0.035 local terms energy: -217.276756 where: bonds (distance) C4'-P energy: -50.608 bonds (distance) P-C4' energy: -40.211 flat angles C4'-P-C4' energy: -51.218 flat angles P-C4'-P energy: -32.269 tors. eta vs tors. theta energy: -42.970 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -571.525644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.525644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.970386 (E_RNA) where: Base-Base interactions energy: -364.671 where: short stacking energy: -158.809 Base-Backbone interact. energy: -0.083 local terms energy: -207.215755 where: bonds (distance) C4'-P energy: -47.847 bonds (distance) P-C4' energy: -47.729 flat angles C4'-P-C4' energy: -39.849 flat angles P-C4'-P energy: -29.832 tors. eta vs tors. theta energy: -41.959 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -466.550696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.550696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.344389 (E_RNA) where: Base-Base interactions energy: -279.974 where: short stacking energy: -135.283 Base-Backbone interact. energy: -0.321 local terms energy: -188.049932 where: bonds (distance) C4'-P energy: -38.680 bonds (distance) P-C4' energy: -39.827 flat angles C4'-P-C4' energy: -44.216 flat angles P-C4'-P energy: -31.081 tors. eta vs tors. theta energy: -34.247 Dist. restrs. and SS energy: 1.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -482.453964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.453964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.591577 (E_RNA) where: Base-Base interactions energy: -292.774 where: short stacking energy: -142.158 Base-Backbone interact. energy: -0.003 local terms energy: -190.814472 where: bonds (distance) C4'-P energy: -39.001 bonds (distance) P-C4' energy: -48.742 flat angles C4'-P-C4' energy: -41.415 flat angles P-C4'-P energy: -36.287 tors. eta vs tors. theta energy: -25.370 Dist. restrs. and SS energy: 1.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -446.442017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.442017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.825464 (E_RNA) where: Base-Base interactions energy: -278.992 where: short stacking energy: -118.145 Base-Backbone interact. energy: 0.204 local terms energy: -168.037214 where: bonds (distance) C4'-P energy: -34.935 bonds (distance) P-C4' energy: -36.220 flat angles C4'-P-C4' energy: -36.871 flat angles P-C4'-P energy: -30.454 tors. eta vs tors. theta energy: -29.557 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -435.140380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.140380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.390486 (E_RNA) where: Base-Base interactions energy: -263.996 where: short stacking energy: -121.323 Base-Backbone interact. energy: 0.842 local terms energy: -173.236366 where: bonds (distance) C4'-P energy: -41.266 bonds (distance) P-C4' energy: -25.783 flat angles C4'-P-C4' energy: -40.024 flat angles P-C4'-P energy: -37.010 tors. eta vs tors. theta energy: -29.153 Dist. restrs. and SS energy: 1.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -745.498559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.498559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.460636 (E_RNA) where: Base-Base interactions energy: -495.153 where: short stacking energy: -224.384 Base-Backbone interact. energy: -4.080 local terms energy: -247.227488 where: bonds (distance) C4'-P energy: -47.293 bonds (distance) P-C4' energy: -48.719 flat angles C4'-P-C4' energy: -43.158 flat angles P-C4'-P energy: -38.336 tors. eta vs tors. theta energy: -69.722 Dist. restrs. and SS energy: 0.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -727.471187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.471187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.073866 (E_RNA) where: Base-Base interactions energy: -476.665 where: short stacking energy: -206.804 Base-Backbone interact. energy: -0.576 local terms energy: -250.832681 where: bonds (distance) C4'-P energy: -44.408 bonds (distance) P-C4' energy: -51.028 flat angles C4'-P-C4' energy: -48.114 flat angles P-C4'-P energy: -40.268 tors. eta vs tors. theta energy: -67.014 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -618.298328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.298328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.892423 (E_RNA) where: Base-Base interactions energy: -396.434 where: short stacking energy: -196.647 Base-Backbone interact. energy: 0.129 local terms energy: -222.586825 where: bonds (distance) C4'-P energy: -38.341 bonds (distance) P-C4' energy: -50.316 flat angles C4'-P-C4' energy: -48.134 flat angles P-C4'-P energy: -30.634 tors. eta vs tors. theta energy: -55.162 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -546.913211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.913211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.425736 (E_RNA) where: Base-Base interactions energy: -339.797 where: short stacking energy: -173.198 Base-Backbone interact. energy: -0.726 local terms energy: -206.903359 where: bonds (distance) C4'-P energy: -43.732 bonds (distance) P-C4' energy: -45.213 flat angles C4'-P-C4' energy: -46.108 flat angles P-C4'-P energy: -29.203 tors. eta vs tors. theta energy: -42.647 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -524.992310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.992310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.222678 (E_RNA) where: Base-Base interactions energy: -330.418 where: short stacking energy: -174.343 Base-Backbone interact. energy: -1.471 local terms energy: -193.332863 where: bonds (distance) C4'-P energy: -35.728 bonds (distance) P-C4' energy: -46.870 flat angles C4'-P-C4' energy: -40.008 flat angles P-C4'-P energy: -26.610 tors. eta vs tors. theta energy: -44.117 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -558.372227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.372227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.668958 (E_RNA) where: Base-Base interactions energy: -368.051 where: short stacking energy: -160.860 Base-Backbone interact. energy: 1.535 local terms energy: -194.152798 where: bonds (distance) C4'-P energy: -41.456 bonds (distance) P-C4' energy: -44.621 flat angles C4'-P-C4' energy: -46.052 flat angles P-C4'-P energy: -18.635 tors. eta vs tors. theta energy: -43.390 Dist. restrs. and SS energy: 2.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -469.506632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.506632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.783494 (E_RNA) where: Base-Base interactions energy: -288.147 where: short stacking energy: -146.512 Base-Backbone interact. energy: -0.452 local terms energy: -183.184746 where: bonds (distance) C4'-P energy: -40.276 bonds (distance) P-C4' energy: -39.040 flat angles C4'-P-C4' energy: -40.773 flat angles P-C4'-P energy: -22.506 tors. eta vs tors. theta energy: -40.589 Dist. restrs. and SS energy: 2.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -466.393446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.393446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.893874 (E_RNA) where: Base-Base interactions energy: -277.548 where: short stacking energy: -123.100 Base-Backbone interact. energy: -0.366 local terms energy: -188.979238 where: bonds (distance) C4'-P energy: -38.115 bonds (distance) P-C4' energy: -45.679 flat angles C4'-P-C4' energy: -47.260 flat angles P-C4'-P energy: -30.123 tors. eta vs tors. theta energy: -27.801 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -438.490132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.490132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.953899 (E_RNA) where: Base-Base interactions energy: -260.213 where: short stacking energy: -125.974 Base-Backbone interact. energy: -0.475 local terms energy: -178.266547 where: bonds (distance) C4'-P energy: -42.570 bonds (distance) P-C4' energy: -28.244 flat angles C4'-P-C4' energy: -46.692 flat angles P-C4'-P energy: -30.687 tors. eta vs tors. theta energy: -30.074 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -426.465081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.465081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.836009 (E_RNA) where: Base-Base interactions energy: -243.876 where: short stacking energy: -103.765 Base-Backbone interact. energy: 0.288 local terms energy: -183.247865 where: bonds (distance) C4'-P energy: -41.182 bonds (distance) P-C4' energy: -51.737 flat angles C4'-P-C4' energy: -42.422 flat angles P-C4'-P energy: -30.239 tors. eta vs tors. theta energy: -17.668 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -744.929588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.929588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.487556 (E_RNA) where: Base-Base interactions energy: -499.553 where: short stacking energy: -222.464 Base-Backbone interact. energy: -2.432 local terms energy: -243.502235 where: bonds (distance) C4'-P energy: -41.545 bonds (distance) P-C4' energy: -49.610 flat angles C4'-P-C4' energy: -48.654 flat angles P-C4'-P energy: -35.099 tors. eta vs tors. theta energy: -68.594 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -702.111200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.111200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.046705 (E_RNA) where: Base-Base interactions energy: -459.446 where: short stacking energy: -199.522 Base-Backbone interact. energy: -0.487 local terms energy: -243.113909 where: bonds (distance) C4'-P energy: -51.124 bonds (distance) P-C4' energy: -46.687 flat angles C4'-P-C4' energy: -49.596 flat angles P-C4'-P energy: -35.115 tors. eta vs tors. theta energy: -60.592 Dist. restrs. and SS energy: 0.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -625.087570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.087570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.182833 (E_RNA) where: Base-Base interactions energy: -411.666 where: short stacking energy: -207.524 Base-Backbone interact. energy: -0.258 local terms energy: -214.259154 where: bonds (distance) C4'-P energy: -37.592 bonds (distance) P-C4' energy: -30.831 flat angles C4'-P-C4' energy: -52.763 flat angles P-C4'-P energy: -35.306 tors. eta vs tors. theta energy: -57.767 Dist. restrs. and SS energy: 1.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -559.647495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.647495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.796402 (E_RNA) where: Base-Base interactions energy: -338.350 where: short stacking energy: -167.801 Base-Backbone interact. energy: -0.264 local terms energy: -221.182327 where: bonds (distance) C4'-P energy: -47.978 bonds (distance) P-C4' energy: -47.612 flat angles C4'-P-C4' energy: -46.271 flat angles P-C4'-P energy: -30.910 tors. eta vs tors. theta energy: -48.412 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -578.562674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.562674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.700415 (E_RNA) where: Base-Base interactions energy: -356.392 where: short stacking energy: -158.375 Base-Backbone interact. energy: -1.228 local terms energy: -221.079589 where: bonds (distance) C4'-P energy: -43.516 bonds (distance) P-C4' energy: -37.980 flat angles C4'-P-C4' energy: -56.919 flat angles P-C4'-P energy: -39.345 tors. eta vs tors. theta energy: -43.319 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -493.215235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.215235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.287674 (E_RNA) where: Base-Base interactions energy: -308.011 where: short stacking energy: -145.095 Base-Backbone interact. energy: -1.427 local terms energy: -183.849494 where: bonds (distance) C4'-P energy: -45.588 bonds (distance) P-C4' energy: -39.943 flat angles C4'-P-C4' energy: -28.368 flat angles P-C4'-P energy: -34.773 tors. eta vs tors. theta energy: -35.178 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -474.321409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.321409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.025520 (E_RNA) where: Base-Base interactions energy: -297.531 where: short stacking energy: -150.202 Base-Backbone interact. energy: 0.796 local terms energy: -178.290651 where: bonds (distance) C4'-P energy: -38.966 bonds (distance) P-C4' energy: -34.883 flat angles C4'-P-C4' energy: -36.399 flat angles P-C4'-P energy: -27.645 tors. eta vs tors. theta energy: -40.397 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -445.658935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.658935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.977215 (E_RNA) where: Base-Base interactions energy: -254.697 where: short stacking energy: -117.938 Base-Backbone interact. energy: 2.087 local terms energy: -194.367082 where: bonds (distance) C4'-P energy: -47.300 bonds (distance) P-C4' energy: -44.404 flat angles C4'-P-C4' energy: -44.337 flat angles P-C4'-P energy: -31.059 tors. eta vs tors. theta energy: -27.267 Dist. restrs. and SS energy: 1.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -445.337121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.337121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.512120 (E_RNA) where: Base-Base interactions energy: -261.805 where: short stacking energy: -119.672 Base-Backbone interact. energy: -0.497 local terms energy: -183.209893 where: bonds (distance) C4'-P energy: -47.206 bonds (distance) P-C4' energy: -45.593 flat angles C4'-P-C4' energy: -39.150 flat angles P-C4'-P energy: -21.677 tors. eta vs tors. theta energy: -29.583 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -432.490548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.490548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.205148 (E_RNA) where: Base-Base interactions energy: -260.542 where: short stacking energy: -126.418 Base-Backbone interact. energy: -0.151 local terms energy: -173.512798 where: bonds (distance) C4'-P energy: -31.920 bonds (distance) P-C4' energy: -47.612 flat angles C4'-P-C4' energy: -25.432 flat angles P-C4'-P energy: -37.189 tors. eta vs tors. theta energy: -31.361 Dist. restrs. and SS energy: 1.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -758.723857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.723857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.339222 (E_RNA) where: Base-Base interactions energy: -503.180 where: short stacking energy: -208.635 Base-Backbone interact. energy: -1.438 local terms energy: -254.720515 where: bonds (distance) C4'-P energy: -52.703 bonds (distance) P-C4' energy: -45.204 flat angles C4'-P-C4' energy: -53.529 flat angles P-C4'-P energy: -36.120 tors. eta vs tors. theta energy: -67.164 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -698.467585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.467585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.974195 (E_RNA) where: Base-Base interactions energy: -452.800 where: short stacking energy: -204.296 Base-Backbone interact. energy: 1.467 local terms energy: -247.640764 where: bonds (distance) C4'-P energy: -45.849 bonds (distance) P-C4' energy: -42.902 flat angles C4'-P-C4' energy: -60.290 flat angles P-C4'-P energy: -30.004 tors. eta vs tors. theta energy: -68.596 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -633.655700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.655700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.995991 (E_RNA) where: Base-Base interactions energy: -408.445 where: short stacking energy: -189.481 Base-Backbone interact. energy: -0.505 local terms energy: -225.045881 where: bonds (distance) C4'-P energy: -43.870 bonds (distance) P-C4' energy: -40.118 flat angles C4'-P-C4' energy: -47.703 flat angles P-C4'-P energy: -33.744 tors. eta vs tors. theta energy: -59.612 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -571.941408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.941408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.222309 (E_RNA) where: Base-Base interactions energy: -372.744 where: short stacking energy: -154.301 Base-Backbone interact. energy: -0.074 local terms energy: -199.403587 where: bonds (distance) C4'-P energy: -42.727 bonds (distance) P-C4' energy: -39.825 flat angles C4'-P-C4' energy: -55.266 flat angles P-C4'-P energy: -23.242 tors. eta vs tors. theta energy: -38.344 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -542.631049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.631049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.704554 (E_RNA) where: Base-Base interactions energy: -321.122 where: short stacking energy: -160.430 Base-Backbone interact. energy: 1.069 local terms energy: -222.651531 where: bonds (distance) C4'-P energy: -48.257 bonds (distance) P-C4' energy: -44.440 flat angles C4'-P-C4' energy: -48.637 flat angles P-C4'-P energy: -34.683 tors. eta vs tors. theta energy: -46.635 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -475.970533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.970533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.230118 (E_RNA) where: Base-Base interactions energy: -287.372 where: short stacking energy: -144.030 Base-Backbone interact. energy: -1.350 local terms energy: -187.507874 where: bonds (distance) C4'-P energy: -43.235 bonds (distance) P-C4' energy: -40.740 flat angles C4'-P-C4' energy: -43.325 flat angles P-C4'-P energy: -30.442 tors. eta vs tors. theta energy: -29.766 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -466.115324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.115324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.790901 (E_RNA) where: Base-Base interactions energy: -278.757 where: short stacking energy: -132.491 Base-Backbone interact. energy: 0.199 local terms energy: -188.233351 where: bonds (distance) C4'-P energy: -38.889 bonds (distance) P-C4' energy: -37.360 flat angles C4'-P-C4' energy: -49.294 flat angles P-C4'-P energy: -27.702 tors. eta vs tors. theta energy: -34.988 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -466.020111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.020111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.190342 (E_RNA) where: Base-Base interactions energy: -293.208 where: short stacking energy: -134.786 Base-Backbone interact. energy: 5.633 local terms energy: -179.615372 where: bonds (distance) C4'-P energy: -29.167 bonds (distance) P-C4' energy: -43.477 flat angles C4'-P-C4' energy: -39.295 flat angles P-C4'-P energy: -29.240 tors. eta vs tors. theta energy: -38.436 Dist. restrs. and SS energy: 1.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -477.207405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.207405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.689208 (E_RNA) where: Base-Base interactions energy: -282.240 where: short stacking energy: -138.150 Base-Backbone interact. energy: -0.991 local terms energy: -195.458796 where: bonds (distance) C4'-P energy: -41.055 bonds (distance) P-C4' energy: -39.106 flat angles C4'-P-C4' energy: -44.323 flat angles P-C4'-P energy: -27.063 tors. eta vs tors. theta energy: -43.913 Dist. restrs. and SS energy: 1.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -448.446165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.446165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.145714 (E_RNA) where: Base-Base interactions energy: -279.488 where: short stacking energy: -142.160 Base-Backbone interact. energy: -1.118 local terms energy: -170.539801 where: bonds (distance) C4'-P energy: -36.138 bonds (distance) P-C4' energy: -33.838 flat angles C4'-P-C4' energy: -38.502 flat angles P-C4'-P energy: -35.286 tors. eta vs tors. theta energy: -26.776 Dist. restrs. and SS energy: 2.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) replica 10 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 52817124 moves confirmed later: 60739433 all moves confirmed: 113556557 percent of confirmed moves: 14.194570 current total energy: -711.912781 recalc. total energy: -711.912781 replica 7 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 47977584 moves confirmed later: 54289184 all moves confirmed: 102266768 percent of confirmed moves: 12.783346 current total energy: -593.378964 recalc. total energy: -593.378964 replica 1 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 54159467 moves confirmed later: 62438921 all moves confirmed: 116598388 percent of confirmed moves: 14.574798 current total energy: -600.892393 recalc. total energy: -600.892393 replica 8 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 59857716 moves confirmed later: 70174456 all moves confirmed: 130032172 percent of confirmed moves: 16.254022 current total energy: -505.660502 recalc. total energy: -505.660502 replica 4 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 60053417 moves confirmed later: 70466647 all moves confirmed: 130520064 percent of confirmed moves: 16.315008 current total energy: -450.254670 recalc. total energy: -450.254670 replica 6 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 45905106 moves confirmed later: 51545794 all moves confirmed: 97450900 percent of confirmed moves: 12.181363 current total energy: -399.610479 recalc. total energy: -399.610479 replica 2 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 61778960 moves confirmed later: 72717320 all moves confirmed: 134496280 percent of confirmed moves: 16.812035 current total energy: -368.187561 recalc. total energy: -368.187561 replica 3 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 61054231 moves confirmed later: 71824800 all moves confirmed: 132879031 percent of confirmed moves: 16.609879 current total energy: -409.816877 recalc. total energy: -409.816877 replica 5 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 48204425 moves confirmed later: 54676289 all moves confirmed: 102880714 percent of confirmed moves: 12.860089 current total energy: -386.973824 recalc. total energy: -386.973824 replica 9 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 60103806 moves confirmed later: 70414247 all moves confirmed: 130518053 percent of confirmed moves: 16.314757 current total energy: -303.621813 recalc. total energy: -303.621813 out arg RESULTS//1/ENST00000607781-d70be0a0_01 Time of doing 8000000 iterations: 10178.158 seconds